LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 Created orthogonal box = (0 0 0) to (5.19789 3.001 142.118) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.93052 6.002 7.35092 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 = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.7195795 -2.7195795 182.86974 -14.209108 -14.209108 577.02742 -2.7195795 0 100 -2.7630088 -2.7630088 -1.4912262 -2.221607 -1.5014809 -0.75059093 -2.7630088 0 200 -2.7632773 -2.7632773 -0.28143579 2.5422099 1.7781649 -5.1646822 -2.7632773 0 300 -2.7632981 -2.7632981 -0.17745647 -0.60487225 -1.2200335 1.2925363 -2.7632981 0 400 -2.763307 -2.763307 0.056033842 0.68659621 -0.79834201 0.27984732 -2.763307 0 500 -2.7633089 -2.7633089 0.076999692 -0.0029648523 0.08482356 0.14914037 -2.7633089 0 600 -2.7633097 -2.7633097 -0.054741019 -0.088603031 -0.033396147 -0.042223879 -2.7633097 0 700 -2.7634189 -2.7634189 2.6929308 2.8801438 6.5122665 -1.3136178 -2.7634189 0 800 -2.7701693 -2.7701693 4.2498304 -3.6235394 -8.705755 25.078785 -2.7701693 0 900 -2.7719061 -2.7719061 -0.37234866 -0.83272494 2.0187048 -2.3030258 -2.7719061 0 1000 -2.7726898 -2.7726898 -2.2071902 -3.698872 2.8643198 -5.7870184 -2.7726898 0 1100 -2.7729157 -2.7729157 -3.4555452 -4.4486743 -3.7238296 -2.1941317 -2.7729157 0 1200 -2.7731024 -2.7731024 -2.7710659 -2.8994999 -3.4122737 -2.0014242 -2.7731024 0 1300 -2.7732226 -2.7732226 0.16143018 -1.0689297 1.0152954 0.53792491 -2.7732226 0 1400 -2.7732645 -2.7732645 -0.55758154 -0.62724152 0.82909084 -1.8745939 -2.7732645 0 1500 -2.7733079 -2.7733079 -0.55215121 -0.76810103 -0.3366731 -0.5516795 -2.7733079 0 1600 -2.7733102 -2.7733102 0.12639359 0.18233453 0.094926703 0.10191953 -2.7733102 0 1700 -2.7733107 -2.7733107 -0.086604673 -0.12407381 -0.064405602 -0.071334602 -2.7733107 0 1800 -2.7733108 -2.7733108 -0.046577573 0.011694496 -0.063974273 -0.087452941 -2.7733108 0 1900 -2.7733109 -2.7733109 -0.053881482 -0.11300779 -0.085000857 0.0363642 -2.7733109 0 2000 -2.7733109 -2.7733109 0.02405613 -0.0018389279 0.025982395 0.048024924 -2.7733109 0 2100 -2.773311 -2.773311 0.0058066915 0.019844985 0.015242238 -0.017667148 -2.773311 0 2200 -2.773311 -2.773311 -0.0088793088 -0.0084385815 -0.01601571 -0.0021836346 -2.773311 0 2300 -2.773311 -2.773311 -0.0037851818 -0.0056102193 -0.0033085534 -0.0024367726 -2.773311 0 2400 -2.773311 -2.773311 0.00067476898 0.0012593751 -5.3839813e-05 0.00081877162 -2.773311 0 2500 -2.773311 -2.773311 0.00019711891 0.00041757617 -0.00062708591 0.00080086648 -2.773311 0 2600 -2.773311 -2.773311 0.00038415577 4.8462841e-05 -0.00042182769 0.0015258322 -2.773311 0 2700 -2.773311 -2.773311 0.00087870453 -0.00028030219 0.0016825413 0.0012338744 -2.773311 0 2800 -2.773311 -2.773311 0.00083338737 0.00030695449 0.00076741116 0.0014257965 -2.773311 0 2900 -2.773311 -2.773311 -0.00048760538 -0.00094317685 -0.00033042783 -0.00018921145 -2.773311 0 3000 -2.773311 -2.773311 8.6794558e-05 0.00011005154 0.00047863332 -0.00032830118 -2.773311 0 3093 -2.773311 -2.773311 -4.6924001e-05 -0.00029699515 9.4092877e-05 6.2130275e-05 -2.773311 0 Loop time of 8.47124 on 1 procs for 3093 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.71957945742 -2.77331097378 -2.77331097378 Force two-norm initial, final = 0.862629 4.68867e-07 Force max component initial, final = 0.798413 4.11917e-07 Final line search alpha, max atom move = 1 4.11917e-07 Iterations, force evaluations = 3093 6146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9212 | 7.9212 | 7.9212 | 0.0 | 93.51 Neigh | 0.10169 | 0.10169 | 0.10169 | 0.0 | 1.20 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 1.33 Output | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3348 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19970 ave 19970 max 19970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19970 Ave neighs/atom = 172.155 Neighbor list builds = 154 Dangerous builds = 75 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093 -2.7194877 -2.7194877 180.977 37.998317 -64.448112 569.38081 -2.7194877 0 3100 -2.7538517 -2.7538517 -11.836719 -119.45478 48.107749 35.836871 -2.7538517 0 3200 -2.7618575 -2.7618575 0.42890112 1.0982518 -0.029633123 0.2180847 -2.7618575 0 3300 -2.7644084 -2.7644084 -7.8848014 36.795153 -46.057913 -14.391644 -2.7644084 0 3400 -2.771092 -2.771092 10.126769 5.4104417 19.93 5.0398656 -2.771092 0 3500 -2.7728308 -2.7728308 -0.76427176 -8.8085767 -14.244044 20.759805 -2.7728308 0 3600 -2.7733716 -2.7733716 -0.64413633 -5.7100475 1.794545 1.9830936 -2.7733716 0 3700 -2.7735205 -2.7735205 4.5929617 4.504713 2.6077015 6.6664705 -2.7735205 0 3800 -2.7737227 -2.7737227 -0.046730803 -0.34512027 0.60351762 -0.39858976 -2.7737227 0 3900 -2.7737742 -2.7737742 -0.79340958 -1.732733 -1.491693 0.8441973 -2.7737742 0 4000 -2.773941 -2.773941 -3.3608127 -5.1506444 2.0936064 -7.0253999 -2.773941 0 4100 -2.773954 -2.773954 0.1208968 0.39994119 -0.0023405015 -0.034910302 -2.773954 0 4200 -2.7739555 -2.7739555 -0.0018060293 -0.24716204 -0.068144091 0.30988804 -2.7739555 0 4300 -2.7739571 -2.7739571 0.044345712 0.35307586 0.028648509 -0.24868723 -2.7739571 0 4400 -2.7739572 -2.7739572 -0.0036921784 -0.0034265132 -0.010956633 0.0033066111 -2.7739572 0 4500 -2.7739572 -2.7739572 -5.7100996e-05 1.9157913e-05 -0.00016230309 -2.8157815e-05 -2.7739572 0 4600 -2.7739572 -2.7739572 0.0032467516 -0.0017991807 0.0092752345 0.0022642011 -2.7739572 0 4700 -2.7739572 -2.7739572 0.0032748618 0.013939211 -0.012061947 0.0079473208 -2.7739572 0 4800 -2.7739572 -2.7739572 -0.0030449449 -0.0051206487 0.00071971003 -0.0047338961 -2.7739572 0 4900 -2.7739572 -2.7739572 -0.004536299 -0.0054728619 -0.004128053 -0.004007982 -2.7739572 0 5000 -2.7739572 -2.7739572 -0.0011837459 -0.00016078346 -6.6461741e-05 -0.0033239924 -2.7739572 0 5100 -2.7739572 -2.7739572 5.6360903e-06 4.3858756e-05 3.5588765e-05 -6.253925e-05 -2.7739572 0 5200 -2.7739572 -2.7739572 -5.5817617e-06 -8.3660037e-06 2.2439308e-06 -1.0623212e-05 -2.7739572 0 5202 -2.7739572 -2.7739572 3.3305867e-06 3.379144e-05 -3.7851808e-05 1.4052128e-05 -2.7739572 0 Loop time of 5.61515 on 1 procs for 2109 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.71948769586 -2.77395723499 -2.77395723499 Force two-norm initial, final = 0.856345 7.91887e-08 Force max component initial, final = 0.787946 5.24915e-08 Final line search alpha, max atom move = 0.5 2.62457e-08 Iterations, force evaluations = 2109 4188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2086 | 5.2086 | 5.2086 | 0.0 | 92.76 Neigh | 0.11124 | 0.11124 | 0.11124 | 0.0 | 1.98 Comm | 0.067255 | 0.067255 | 0.067255 | 0.0 | 1.20 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2276 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 168 Dangerous builds = 85 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5202 -2.7739572 -2.7739572 3.3305867e-06 3.379144e-05 -3.7851808e-05 1.4052128e-05 -2.7739572 0 5225 -2.7739572 -2.7739572 2.711928e-06 9.9014927e-06 5.6040848e-06 -7.3697934e-06 -2.7739572 0 Loop time of 0.125267 on 1 procs for 23 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77395723499 -2.77395723499 -2.77395723499 Force two-norm initial, final = 7.75473e-08 1.95841e-08 Force max component initial, final = 5.23753e-08 1.37006e-08 Final line search alpha, max atom move = 1 1.37006e-08 Iterations, force evaluations = 23 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09106 | 0.09106 | 0.09106 | 0.0 | 72.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.02 Other | | 0.03345 | | | 26.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5225 -2.7736398 -2.7736398 1.3077715 -5.2005337 6.086265 3.0375833 -2.7736398 0 5300 -2.7736466 -2.7736466 -0.098516743 0.021145296 0.046694821 -0.36339035 -2.7736466 0 5400 -2.7736467 -2.7736467 -0.013640993 0.0073934492 0.0047525621 -0.053068992 -2.7736467 0 5500 -2.7736467 -2.7736467 -0.0023638082 0.0023462866 0.00095532872 -0.01039304 -2.7736467 0 5600 -2.7736467 -2.7736467 -0.004018132 -0.0036003963 -0.0054246172 -0.0030293826 -2.7736467 0 5700 -2.7736467 -2.7736467 0.0011492712 0.0015860254 0.0021965025 -0.00033471443 -2.7736467 0 5800 -2.7736467 -2.7736467 -0.00017690219 -0.00029607953 -0.00021557749 -1.9049539e-05 -2.7736467 0 5900 -2.7736467 -2.7736467 2.4055307e-05 3.4224987e-05 2.4923829e-05 1.3017104e-05 -2.7736467 0 5929 -2.7736467 -2.7736467 1.8017087e-06 -6.7719276e-08 1.5187165e-07 5.3209736e-06 -2.7736467 0 Loop time of 1.80836 on 1 procs for 704 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7736398268 -2.77364673835 -2.77364673835 Force two-norm initial, final = 0.0119095 8.68299e-09 Force max component initial, final = 0.00842152 7.36251e-09 Final line search alpha, max atom move = 0.5 3.68126e-09 Iterations, force evaluations = 704 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7246 | 1.7246 | 1.7246 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 1.08 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.04 Other | | 0.06327 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 5929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5929 -2.7728625 -2.7728625 2.8149509 -5.0954074 6.1282324 7.4120277 -2.7728625 0 6000 -2.7728916 -2.7728916 -0.076742098 -0.15099209 0.1069305 -0.1861647 -2.7728916 0 6100 -2.7728927 -2.7728927 0.026708194 0.18498825 -0.065321019 -0.03954265 -2.7728927 0 6200 -2.7728927 -2.7728927 -0.0010983446 -0.0055910129 -0.0098756664 0.012171645 -2.7728927 0 6300 -2.7728927 -2.7728927 0.0079995368 0.0047147691 0.010933808 0.0083500329 -2.7728927 0 6400 -2.7728927 -2.7728927 -0.0037333686 -0.011089755 0.0042935133 -0.0044038641 -2.7728927 0 6500 -2.7728927 -2.7728927 -0.0030074211 0.0010889604 -0.0071861464 -0.0029250773 -2.7728927 0 6600 -2.7728927 -2.7728927 0.0014044232 0.0021544433 0.00057518021 0.0014836462 -2.7728927 0 6638 -2.7728927 -2.7728927 -1.7065556e-07 -2.1248945e-06 4.185223e-06 -2.5722951e-06 -2.7728927 0 Loop time of 2.45112 on 1 procs for 709 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77286252117 -2.77289273859 -2.77289273859 Force two-norm initial, final = 0.0153468 2.08207e-07 Force max component initial, final = 0.0102567 3.94923e-08 Final line search alpha, max atom move = 0.5 1.97461e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3117 | 2.3117 | 2.3117 | 0.0 | 94.31 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.05 Comm | 0.048524 | 0.048524 | 0.048524 | 0.0 | 1.98 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.03 Other | | 0.08876 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 6638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6638 -2.771888 -2.771888 3.6184702 -4.2719788 5.6336562 9.4937332 -2.771888 0 6700 -2.7719332 -2.7719332 -0.25005126 -0.38308108 -0.22105512 -0.14601756 -2.7719332 0 6800 -2.7719348 -2.7719348 0.019284888 -0.04261701 0.058084275 0.042387398 -2.7719348 0 6900 -2.7719349 -2.7719349 -0.015864086 -0.049333351 0.019266489 -0.017525396 -2.7719349 0 7000 -2.7719349 -2.7719349 0.0029548076 0.0053092271 0.001269264 0.0022859317 -2.7719349 0 7100 -2.7719349 -2.7719349 -0.00099983522 0.0015220985 -0.0035300926 -0.00099151149 -2.7719349 0 7200 -2.7719349 -2.7719349 -6.6965905e-05 8.722564e-05 -0.00024788686 -4.0236498e-05 -2.7719349 0 7300 -2.7719349 -2.7719349 4.1636632e-05 6.311495e-05 4.2193646e-05 1.9601299e-05 -2.7719349 0 7347 -2.7719349 -2.7719349 -1.932261e-09 -1.8804217e-08 -4.3398168e-08 5.6405602e-08 -2.7719349 0 Loop time of 1.93334 on 1 procs for 709 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7718880493 -2.77193487559 -2.77193487559 Force two-norm initial, final = 0.0168076 2.39544e-09 Force max component initial, final = 0.0131395 4.06331e-10 Final line search alpha, max atom move = 0.5 2.03165e-10 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8358 | 1.8358 | 1.8358 | 0.0 | 94.95 Neigh | 0.003253 | 0.003253 | 0.003253 | 0.0 | 0.17 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 1.14 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.07121 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 7347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7347 -2.7709181 -2.7709181 3.6789864 -3.4020613 4.7988658 9.6401548 -2.7709181 0 7400 -2.7709626 -2.7709626 0.020396279 -0.55003118 0.46666024 0.14455977 -2.7709626 0 7500 -2.770965 -2.770965 -0.14379726 -0.15655464 -0.45281926 0.1779821 -2.770965 0 7600 -2.7709652 -2.7709652 -0.020219285 0.0038019398 -0.050117554 -0.014342239 -2.7709652 0 7700 -2.7709652 -2.7709652 0.0035268568 0.0048953138 -0.016917267 0.022602523 -2.7709652 0 7800 -2.7709652 -2.7709652 0.018899942 0.02334637 0.0010644183 0.032289037 -2.7709652 0 7900 -2.7709652 -2.7709652 -0.0026573842 -0.00010789521 -0.0036249836 -0.0042392738 -2.7709652 0 8000 -2.7709652 -2.7709652 0.00032737529 0.00041719167 -0.00019386366 0.00075879785 -2.7709652 0 8053 -2.7709652 -2.7709652 1.6599557e-08 4.0433521e-07 -9.7035468e-07 6.1581814e-07 -2.7709652 0 Loop time of 2.25846 on 1 procs for 706 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77091805048 -2.77096521289 -2.77096521289 Force two-norm initial, final = 0.0160847 6.22409e-08 Force max component initial, final = 0.013345 1.41802e-08 Final line search alpha, max atom move = 0.5 7.09008e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1693 | 2.1693 | 2.1693 | 0.0 | 96.05 Neigh | 0.0019214 | 0.0019214 | 0.0019214 | 0.0 | 0.09 Comm | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.91 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.04 Other | | 0.06572 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8053 -2.7700718 -2.7700718 3.2408536 -2.5660192 3.8038435 8.4847365 -2.7700718 0 8100 -2.7701056 -2.7701056 -0.30912293 -0.054436554 -0.30843699 -0.56449525 -2.7701056 0 8200 -2.7701086 -2.7701086 -0.16794425 -0.31872728 -0.23567128 0.050565792 -2.7701086 0 8300 -2.7701089 -2.7701089 -0.018636713 0.023332237 0.031433439 -0.11067581 -2.7701089 0 8400 -2.770109 -2.770109 0.05339996 0.04604615 0.039432014 0.074721715 -2.770109 0 8500 -2.770109 -2.770109 0.0025646177 0.00085352636 0.0033309102 0.0035094165 -2.770109 0 8600 -2.770109 -2.770109 2.590813e-05 -3.1035219e-05 5.2026963e-05 5.6732645e-05 -2.770109 0 8646 -2.770109 -2.770109 -6.7287548e-06 -1.3372499e-05 8.312409e-06 -1.5126174e-05 -2.770109 0 Loop time of 1.698 on 1 procs for 593 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77007182674 -2.77010903717 -2.77010903717 Force two-norm initial, final = 0.0137585 3.35785e-08 Force max component initial, final = 0.0117481 2.09429e-08 Final line search alpha, max atom move = 0.5 1.04714e-08 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 91.20 Neigh | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.10 Comm | 0.068678 | 0.068678 | 0.068678 | 0.0 | 4.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.07829 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8646 -2.7694209 -2.7694209 2.4953915 -1.7744084 2.7455447 6.5150383 -2.7694209 0 8700 -2.769442 -2.769442 -0.035010402 0.013163594 -0.0677943 -0.0504005 -2.769442 0 8800 -2.7694423 -2.7694423 0.021921288 0.012870725 0.0162028 0.036690338 -2.7694423 0 8900 -2.7694423 -2.7694423 -0.00078561597 -0.0018223577 -0.00087581734 0.00034132718 -2.7694423 0 8978 -2.7694423 -2.7694423 -3.3477762e-06 4.465209e-05 -2.6345051e-05 -2.8350368e-05 -2.7694423 0 Loop time of 0.650615 on 1 procs for 332 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 = -2.76942086154 -2.76944231099 -2.76944231099 Force two-norm initial, final = 0.0104048 9.19414e-08 Force max component initial, final = 0.00902294 6.18537e-08 Final line search alpha, max atom move = 1 6.18537e-08 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61447 | 0.61447 | 0.61447 | 0.0 | 94.45 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.12 Comm | 0.0083528 | 0.0083528 | 0.0083528 | 0.0 | 1.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.05 Other | | 0.02664 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 8978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8978 -2.7689934 -2.7689934 1.25837 -1.6173283 1.3171033 4.075335 -2.7689934 0 9000 -2.769001 -2.769001 -0.063969761 -0.096049712 0.56551349 -0.66137306 -2.769001 0 9100 -2.7690018 -2.7690018 0.0084259717 0.017599543 0.0087842984 -0.0011059264 -2.7690018 0 9200 -2.7690018 -2.7690018 -0.0056606364 -0.0027985014 -0.0062612853 -0.0079221226 -2.7690018 0 9300 -2.7690018 -2.7690018 0.0013139091 0.0017433203 0.0012310025 0.0009674045 -2.7690018 0 9333 -2.7690018 -2.7690018 6.2602222e-08 1.1076058e-06 -5.6039228e-07 -3.5940682e-07 -2.7690018 0 Loop time of 0.732293 on 1 procs for 355 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76899335667 -2.76900179156 -2.76900179156 Force two-norm initial, final = 0.00653112 9.97342e-08 Force max component initial, final = 0.00564498 2.24889e-08 Final line search alpha, max atom move = 0.5 1.12444e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69243 | 0.69243 | 0.69243 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009366 | 0.009366 | 0.009366 | 0.0 | 1.28 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.03 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 9333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9333 -2.7688103 -2.7688103 0.66460621 -0.40954572 0.68877441 1.7145899 -2.7688103 0 9400 -2.7688117 -2.7688117 -0.071045064 -0.09709975 -0.065690962 -0.050344481 -2.7688117 0 9500 -2.7688118 -2.7688118 -0.0092534499 -0.011192597 -0.0032993971 -0.013268356 -2.7688118 0 9600 -2.7688118 -2.7688118 -0.0043696665 0.0016074653 -0.01441902 -0.0002974447 -2.7688118 0 9700 -2.7688118 -2.7688118 -0.00051711539 -0.00033685919 -0.0012914059 7.6918934e-05 -2.7688118 0 9800 -2.7688118 -2.7688118 -0.00020624987 -0.0028498234 -7.7740117e-05 0.002308814 -2.7688118 0 9900 -2.7688118 -2.7688118 6.5566338e-07 -7.0966369e-06 6.7123756e-06 2.3512514e-06 -2.7688118 0 9914 -2.7688118 -2.7688118 -1.6838074e-06 1.8408198e-06 -6.9766245e-06 8.4382444e-08 -2.7688118 0 Loop time of 1.40246 on 1 procs for 581 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7688102972 -2.76881177437 -2.76881177437 Force two-norm initial, final = 0.00270024 1.12937e-08 Force max component initial, final = 0.00237517 9.66487e-09 Final line search alpha, max atom move = 1 9.66487e-09 Iterations, force evaluations = 581 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3063 | 1.3063 | 1.3063 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 1.11 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.07978 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 9914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9914 -2.768868 -2.768868 -0.27760185 0.23413706 -0.28165404 -0.78528856 -2.768868 0 10000 -2.7688683 -2.7688683 -0.0078942945 -0.0244208 -0.0071533049 0.0078912216 -2.7688683 0 10100 -2.7688683 -2.7688683 0.0016848073 0.0051404713 0.0032228675 -0.0033089168 -2.7688683 0 10200 -2.7688683 -2.7688683 -1.2806747e-05 -2.8142457e-05 -3.8619565e-05 2.8341779e-05 -2.7688683 0 10270 -2.7688683 -2.7688683 -2.5967589e-08 -5.1381954e-08 -7.4959336e-09 -1.9024879e-08 -2.7688683 0 Loop time of 0.848515 on 1 procs for 356 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76886798188 -2.76886832993 -2.76886832993 Force two-norm initial, final = 0.00124216 2.45611e-09 Force max component initial, final = 0.00108789 4.70392e-10 Final line search alpha, max atom move = 0.5 2.35196e-10 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80913 | 0.80913 | 0.80913 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009227 | 0.009227 | 0.009227 | 0.0 | 1.09 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.05 Other | | 0.02969 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 10270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10270 -2.7691682 -2.7691682 -0.83619694 1.4080849 -0.84817889 -3.0684969 -2.7691682 0 10300 -2.7691732 -2.7691732 0.086089146 -0.048482619 0.15097127 0.15577879 -2.7691732 0 10400 -2.7691734 -2.7691734 -0.0027301773 -0.0017896238 -0.0067325344 0.00033162635 -2.7691734 0 10500 -2.7691734 -2.7691734 0.0013118089 -0.0042929595 0.0056386454 0.0025897409 -2.7691734 0 10600 -2.7691734 -2.7691734 4.8421552e-05 4.7540922e-05 7.8633674e-05 1.9090061e-05 -2.7691734 0 10700 -2.7691734 -2.7691734 2.3897237e-05 2.7523484e-05 2.0931022e-05 2.3237204e-05 -2.7691734 0 10800 -2.7691734 -2.7691734 1.7960227e-06 5.0371444e-06 2.0024445e-06 -1.6515209e-06 -2.7691734 0 10815 -2.7691734 -2.7691734 1.7147308e-06 3.763422e-06 1.7741702e-06 -3.9339986e-07 -2.7691734 0 Loop time of 1.65108 on 1 procs for 545 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76916821253 -2.76917337542 -2.76917337542 Force two-norm initial, final = 0.00496979 5.8229e-09 Force max component initial, final = 0.00425081 5.21297e-09 Final line search alpha, max atom move = 1 5.21297e-09 Iterations, force evaluations = 545 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5427 | 1.5427 | 1.5427 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.90 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.04 Other | | 0.09273 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10815 -2.7697045 -2.7697045 -2.7468661 1.0893797 -2.9728032 -6.3571749 -2.7697045 0 10900 -2.769723 -2.769723 0.33129927 0.47445004 0.30592678 0.21352097 -2.769723 0 11000 -2.7697236 -2.7697236 -0.030102206 -0.03210176 -0.014746654 -0.043458204 -2.7697236 0 11100 -2.7697237 -2.7697237 0.013384762 0.010468035 -0.0059455965 0.035631848 -2.7697237 0 11200 -2.7697237 -2.7697237 0.0018089323 0.0092045577 -0.016171023 0.012393262 -2.7697237 0 11300 -2.7697237 -2.7697237 -0.00018079734 0.00086895896 0.001969991 -0.003381342 -2.7697237 0 11400 -2.7697237 -2.7697237 -8.4011059e-06 -9.4989456e-05 7.3772633e-06 6.2408875e-05 -2.7697237 0 11500 -2.7697237 -2.7697237 3.6200375e-08 2.9097394e-07 -1.4690257e-07 -3.5470245e-08 -2.7697237 0 11558 -2.7697237 -2.7697237 1.2043826e-07 1.4777569e-07 1.5701585e-07 5.6523217e-08 -2.7697237 0 Loop time of 1.84756 on 1 procs for 743 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76970450445 -2.76972366922 -2.76972366922 Force two-norm initial, final = 0.0100806 3.13976e-10 Force max component initial, final = 0.00880612 2.17472e-10 Final line search alpha, max atom move = 1 2.17472e-10 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7414 | 1.7414 | 1.7414 | 0.0 | 94.25 Neigh | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.06 Comm | 0.021054 | 0.021054 | 0.021054 | 0.0 | 1.14 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.04 Other | | 0.08313 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11558 -2.7704786 -2.7704786 -2.0781831 2.9749507 -2.8146088 -6.3948913 -2.7704786 0 11600 -2.7705039 -2.7705039 0.42677499 0.13836 -0.49734348 1.6393085 -2.7705039 0 11700 -2.7705048 -2.7705048 0.0025995865 0.0045713361 -7.3958961e-05 0.0033013823 -2.7705048 0 11800 -2.7705048 -2.7705048 2.5395643e-05 -3.1562519e-05 0.00033593094 -0.00022818149 -2.7705048 0 11900 -2.7705048 -2.7705048 -1.8525467e-05 -5.0136701e-05 -9.1997593e-05 8.6557894e-05 -2.7705048 0 11911 -2.7705048 -2.7705048 3.0065719e-06 2.3102354e-05 -2.6463086e-05 1.2380447e-05 -2.7705048 0 Loop time of 0.912982 on 1 procs for 353 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77047864593 -2.77050483125 -2.77050483125 Force two-norm initial, final = 0.0108718 9.0274e-08 Force max component initial, final = 0.00885677 3.66474e-08 Final line search alpha, max atom move = 0.5 1.83237e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86705 | 0.86705 | 0.86705 | 0.0 | 94.97 Neigh | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.18 Comm | 0.010385 | 0.010385 | 0.010385 | 0.0 | 1.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.05 Other | | 0.03338 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11911 -2.771386 -2.771386 -3.2451195 2.840529 -4.021382 -8.5545054 -2.771386 0 12000 -2.7714291 -2.7714291 -0.023488834 -0.026234274 0.0044978111 -0.048730038 -2.7714291 0 12100 -2.7714292 -2.7714292 0.0058975359 0.0027429631 0.007744582 0.0072050627 -2.7714292 0 12200 -2.7714292 -2.7714292 -0.00037231304 -0.00037313335 -0.00049087255 -0.00025293323 -2.7714292 0 12266 -2.7714292 -2.7714292 -7.0846853e-07 -7.2179372e-07 -1.0140366e-06 -3.8957527e-07 -2.7714292 0 Loop time of 0.996057 on 1 procs for 355 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77138598798 -2.77142916789 -2.77142916789 Force two-norm initial, final = 0.0140682 4.37212e-08 Force max component initial, final = 0.0118461 9.52362e-09 Final line search alpha, max atom move = 0.5 4.76181e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92264 | 0.92264 | 0.92264 | 0.0 | 92.63 Neigh | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.12 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 2.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.04 Other | | 0.04908 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12266 -2.7723586 -2.7723586 -3.3740727 3.5937424 -4.8313641 -8.8845964 -2.7723586 0 12300 -2.772402 -2.772402 -0.085045053 -0.17378971 -0.80736367 0.72601822 -2.772402 0 12400 -2.7724041 -2.7724041 0.0055694834 0.00021960135 -0.018837227 0.035326076 -2.7724041 0 12500 -2.7724041 -2.7724041 0.03268543 0.039655571 0.028023176 0.030377542 -2.7724041 0 12600 -2.7724041 -2.7724041 0.00027075261 0.00053397687 0.00032490725 -4.6626283e-05 -2.7724041 0 12621 -2.7724041 -2.7724041 -4.2915208e-07 -9.5599101e-07 1.1934348e-05 -1.2265813e-05 -2.7724041 0 Loop time of 1.12785 on 1 procs for 355 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77235862656 -2.77240409351 -2.77240409351 Force two-norm initial, final = 0.0152603 2.38391e-07 Force max component initial, final = 0.0123003 6.07586e-08 Final line search alpha, max atom move = 0.5 3.03793e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 94.95 Neigh | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.22 Comm | 0.0099616 | 0.0099616 | 0.0099616 | 0.0 | 0.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.03 Other | | 0.04409 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 12621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12621 -2.7732101 -2.7732101 -2.9110599 4.422129 -5.4712672 -7.6840415 -2.7732101 0 12700 -2.7732446 -2.7732446 -0.24321878 -0.2556352 -0.31886659 -0.15515454 -2.7732446 0 12800 -2.773245 -2.773245 -0.11372406 -0.12208132 -0.094672151 -0.12441871 -2.773245 0 12900 -2.7732451 -2.7732451 -0.0098048369 -0.012125026 -0.0091722494 -0.008117235 -2.7732451 0 13000 -2.7732451 -2.7732451 -0.0074289848 -0.0086082237 0.0040263677 -0.017705099 -2.7732451 0 13100 -2.7732451 -2.7732451 -0.00033265663 -0.00017197882 1.939492e-05 -0.000845386 -2.7732451 0 13200 -2.7732451 -2.7732451 -1.5518596e-05 -5.1790751e-06 -7.6715335e-06 -3.370518e-05 -2.7732451 0 13300 -2.7732451 -2.7732451 -5.696623e-07 1.8697687e-08 -2.8839526e-07 -1.4392893e-06 -2.7732451 0 13400 -2.7732451 -2.7732451 5.7161186e-07 -1.8969416e-07 7.7072306e-07 1.1338067e-06 -2.7732451 0 13500 -2.7732451 -2.7732451 7.1012404e-08 1.5420046e-07 -5.6026403e-09 6.4439388e-08 -2.7732451 0 13600 -2.7732451 -2.7732451 4.6675392e-08 8.9750354e-08 -7.3658626e-09 5.7641684e-08 -2.7732451 0 13688 -2.7732451 -2.7732451 -6.0315432e-12 1.4918985e-11 -6.2522929e-11 2.9509315e-11 -2.7732451 0 Loop time of 3.01151 on 1 procs for 1067 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77321011115 -2.7732450819 -2.7732450819 Force two-norm initial, final = 0.0147349 8.90488e-13 Force max component initial, final = 0.0106359 1.92694e-13 Final line search alpha, max atom move = 0.5 9.63469e-14 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8622 | 2.8622 | 2.8622 | 0.0 | 95.04 Neigh | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.07 Comm | 0.030742 | 0.030742 | 0.030742 | 0.0 | 1.02 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.04 Other | | 0.115 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 13688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13688 -2.773711 -2.773711 -1.8465729 4.750867 -5.8159538 -4.4746319 -2.773711 0 13700 -2.773722 -2.773722 0.1321833 -0.19018261 0.065971146 0.52076137 -2.773722 0 13800 -2.773724 -2.773724 0.047567407 -0.1397784 0.21236406 0.070116565 -2.773724 0 13900 -2.773724 -2.773724 -0.0049399243 -0.0020592536 -0.0072855969 -0.0054749223 -2.773724 0 14000 -2.773724 -2.773724 0.0015668243 0.00032670621 0.0024622555 0.0019115111 -2.773724 0 14070 -2.773724 -2.773724 1.5625532e-05 -7.6493708e-05 0.00012609279 -2.7224894e-06 -2.773724 0 Loop time of 1.1116 on 1 procs for 382 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77371097066 -2.7737240365 -2.7737240365 Force two-norm initial, final = 0.0122274 3.06833e-07 Force max component initial, final = 0.00804869 1.7452e-07 Final line search alpha, max atom move = 0.5 8.72601e-08 Iterations, force evaluations = 382 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 1.04 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.05012 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14070 -2.7735862 -2.7735862 0.48804414 5.8755191 -5.712368 1.3009814 -2.7735862 0 14100 -2.7735892 -2.7735892 -0.18321989 -0.15545347 -0.15410416 -0.24010205 -2.7735892 0 14200 -2.7735893 -2.7735893 0.0048463948 0.0071363146 0.00030700264 0.007095867 -2.7735893 0 14300 -2.7735893 -2.7735893 -0.00011047131 -0.00015565179 -4.8801885e-05 -0.00012696026 -2.7735893 0 14400 -2.7735893 -2.7735893 1.0394916e-06 9.1359358e-07 5.6122584e-07 1.6436553e-06 -2.7735893 0 14423 -2.7735893 -2.7735893 2.0784178e-08 1.6705457e-07 -1.2999874e-07 2.5296696e-08 -2.7735893 0 Loop time of 0.918 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 = -2.77358622522 -2.77358928196 -2.77358928196 Force two-norm initial, final = 0.011493 1.30858e-09 Force max component initial, final = 0.0081302 2.66146e-10 Final line search alpha, max atom move = 0.5 1.33073e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87036 | 0.87036 | 0.87036 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010721 | 0.010721 | 0.010721 | 0.0 | 1.17 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.04 Other | | 0.03643 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 14423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14423 -2.772635 -2.772635 3.3671736 6.1154602 -5.0742943 9.0603549 -2.772635 0 14500 -2.7726794 -2.7726794 0.039453971 0.025808258 0.41833349 -0.32577983 -2.7726794 0 14600 -2.7726795 -2.7726795 -0.024554991 -0.025092362 -0.013902703 -0.034669909 -2.7726795 0 14700 -2.7726795 -2.7726795 0.0062090754 0.0047485046 0.005736353 0.0081423687 -2.7726795 0 14800 -2.7726795 -2.7726795 -4.8245749e-05 -4.4032759e-06 -4.5734351e-05 -9.4599619e-05 -2.7726795 0 14809 -2.7726795 -2.7726795 1.6153113e-05 5.3139555e-06 1.0347372e-05 3.2798011e-05 -2.7726795 0 Loop time of 1.19191 on 1 procs for 386 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77263504937 -2.77267953711 -2.77267953711 Force two-norm initial, final = 0.0170622 5.14977e-08 Force max component initial, final = 0.0125375 4.53832e-08 Final line search alpha, max atom move = 1 4.53832e-08 Iterations, force evaluations = 386 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 92.99 Neigh | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Comm | 0.012291 | 0.012291 | 0.012291 | 0.0 | 1.03 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.04 Other | | 0.06969 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14809 -2.7708979 -2.7708979 6.3112775 5.6955129 -4.0550617 17.293381 -2.7708979 0 14900 -2.7710433 -2.7710433 -0.0096358593 -0.1295127 -0.3282636 0.42886871 -2.7710433 0 15000 -2.7710439 -2.7710439 0.019246166 0.08418895 0.013947111 -0.040397563 -2.7710439 0 15100 -2.7710439 -2.7710439 -0.0083307259 -0.013521295 -0.013017837 0.0015469543 -2.7710439 0 15200 -2.7710439 -2.7710439 0.0012118857 -0.0022773467 0.00093303135 0.0049799726 -2.7710439 0 15300 -2.7710439 -2.7710439 -5.2766591e-05 2.974246e-05 -7.748235e-05 -0.00011055988 -2.7710439 0 15400 -2.7710439 -2.7710439 4.5608679e-05 2.3995079e-05 3.7757736e-05 7.5073222e-05 -2.7710439 0 15466 -2.7710439 -2.7710439 1.0778865e-06 1.5651973e-06 6.9749671e-07 9.7096539e-07 -2.7710439 0 Loop time of 2.0668 on 1 procs for 657 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77089790453 -2.77104390599 -2.77104390599 Force two-norm initial, final = 0.0267081 2.89745e-09 Force max component initial, final = 0.0239354 2.16699e-09 Final line search alpha, max atom move = 1 2.16699e-09 Iterations, force evaluations = 657 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9677 | 1.9677 | 1.9677 | 0.0 | 95.20 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.09 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 0.95 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.04 Other | | 0.07679 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15466 -2.7686307 -2.7686307 8.9471825 5.2352759 -2.8805579 24.48683 -2.7686307 0 15500 -2.7688822 -2.7688822 0.68977507 0.53250659 0.8517828 0.68503583 -2.7688822 0 15600 -2.7688992 -2.7688992 -0.052242636 -0.05155323 0.0221273 -0.12730198 -2.7688992 0 15700 -2.7688994 -2.7688994 -0.080115684 -0.073646663 -0.19958211 0.032881719 -2.7688994 0 15800 -2.7688995 -2.7688995 0.020492492 0.01579067 -0.02394721 0.069634016 -2.7688995 0 15900 -2.7688995 -2.7688995 0.00065187321 -0.0001431922 0.00034884221 0.0017499696 -2.7688995 0 16000 -2.7688995 -2.7688995 3.0050517e-06 4.0875127e-06 2.658341e-06 2.2693014e-06 -2.7688995 0 16100 -2.7688995 -2.7688995 -9.455327e-08 -1.7773327e-07 1.6490233e-06 -1.7549499e-06 -2.7688995 0 16170 -2.7688995 -2.7688995 8.7172054e-09 -1.5338742e-09 -4.9745413e-09 3.2660032e-08 -2.7688995 0 Loop time of 1.70656 on 1 procs for 704 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76863071597 -2.76889946581 -2.76889946581 Force two-norm initial, final = 0.0361516 1.15827e-10 Force max component initial, final = 0.033904 4.52153e-11 Final line search alpha, max atom move = 0.5 2.26076e-11 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 94.04 Neigh | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.21 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 1.14 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.05 Other | | 0.07774 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 16170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16170 -2.7661812 -2.7661812 9.7707071 3.2429115 -1.8509054 27.920115 -2.7661812 0 16200 -2.7665034 -2.7665034 0.50817617 1.7033788 2.6227005 -2.8015509 -2.7665034 0 16300 -2.7665194 -2.7665194 0.20208583 -0.10862887 0.048353255 0.6665331 -2.7665194 0 16400 -2.7665201 -2.7665201 0.01213422 -0.004425447 0.010039693 0.030788414 -2.7665201 0 16500 -2.7665202 -2.7665202 0.025890582 0.013261622 0.054587336 0.0098227883 -2.7665202 0 16600 -2.7665202 -2.7665202 -0.00013865277 -0.0010793252 0.00084241231 -0.00017904543 -2.7665202 0 16645 -2.7665202 -2.7665202 0.00017259064 0.00014844034 3.5259471e-05 0.0003340721 -2.7665202 0 Loop time of 1.02331 on 1 procs for 475 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76618124699 -2.76652019852 -2.76652019852 Force two-norm initial, final = 0.040475 5.72931e-07 Force max component initial, final = 0.0386779 4.62741e-07 Final line search alpha, max atom move = 1 4.62741e-07 Iterations, force evaluations = 475 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96844 | 0.96844 | 0.96844 | 0.0 | 94.64 Neigh | 0.0032566 | 0.0032566 | 0.0032566 | 0.0 | 0.32 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 1.21 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.05 Other | | 0.03866 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 16645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16645 -2.7637841 -2.7637841 10.679217 2.277047 -0.34693149 30.107536 -2.7637841 0 16700 -2.7641449 -2.7641449 0.77027827 1.4029564 -0.10831945 1.0161979 -2.7641449 0 16800 -2.7641538 -2.7641538 0.026391413 0.051112676 0.36184618 -0.33378461 -2.7641538 0 16900 -2.7641539 -2.7641539 -0.045058548 -0.11042463 -0.0043825728 -0.020368444 -2.7641539 0 17000 -2.764154 -2.764154 -0.0029896512 -0.0057535544 -0.0025930369 -0.00062236223 -2.764154 0 17100 -2.764154 -2.764154 -0.0066961646 -0.0070147538 -0.0036210363 -0.0094527038 -2.764154 0 17200 -2.764154 -2.764154 -1.7012456e-05 -1.1006525e-05 -1.6551756e-05 -2.3479088e-05 -2.764154 0 17256 -2.764154 -2.764154 2.1223987e-05 4.7175856e-05 2.5018694e-05 -8.5225884e-06 -2.764154 0 Loop time of 1.40808 on 1 procs for 611 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7637840579 -2.76415401402 -2.76415401402 Force two-norm initial, final = 0.0433066 7.82867e-08 Force max component initial, final = 0.0417328 6.54434e-08 Final line search alpha, max atom move = 1 6.54434e-08 Iterations, force evaluations = 611 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3132 | 1.3132 | 1.3132 | 0.0 | 93.26 Neigh | 0.003675 | 0.003675 | 0.003675 | 0.0 | 0.26 Comm | 0.031226 | 0.031226 | 0.031226 | 0.0 | 2.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.05 Other | | 0.05921 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 9 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17256 -2.7616086 -2.7616086 8.3627863 -0.77476474 -1.1553285 27.018452 -2.7616086 0 17300 -2.7619168 -2.7619168 0.62502856 -0.14022509 -0.021411825 2.0367226 -2.7619168 0 17400 -2.7619272 -2.7619272 -0.011300972 0.38392468 0.22286879 -0.64069638 -2.7619272 0 17500 -2.7619276 -2.7619276 -0.051797079 -0.016350543 -0.013303219 -0.12573747 -2.7619276 0 17600 -2.7619277 -2.7619277 -0.10540326 -0.098976768 -0.063166795 -0.15406622 -2.7619277 0 17700 -2.7619277 -2.7619277 -0.019484776 -0.016305923 -0.017406412 -0.024741993 -2.7619277 0 17800 -2.7619277 -2.7619277 -0.00019650496 -5.8692426e-05 0.00018512163 -0.00071594408 -2.7619277 0 17876 -2.7619277 -2.7619277 -0.0001512885 -0.00017207406 -0.00015511589 -0.00012667555 -2.7619277 0 Loop time of 1.53338 on 1 procs for 620 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76160858355 -2.76192767093 -2.76192767093 Force two-norm initial, final = 0.0389194 3.66868e-07 Force max component initial, final = 0.0374763 2.38855e-07 Final line search alpha, max atom move = 1 2.38855e-07 Iterations, force evaluations = 620 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4474 | 1.4474 | 1.4474 | 0.0 | 94.39 Neigh | 0.017796 | 0.017796 | 0.017796 | 0.0 | 1.16 Comm | 0.016364 | 0.016364 | 0.016364 | 0.0 | 1.07 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.04 Other | | 0.05108 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17876 -2.7596789 -2.7596789 8.1770747 0.0017329772 -0.6524533 25.181944 -2.7596789 0 17900 -2.7599283 -2.7599283 0.0069631163 0.94239442 0.18377476 -1.1052798 -2.7599283 0 18000 -2.759948 -2.759948 0.1712532 -0.12260727 0.34493835 0.29142854 -2.759948 0 18100 -2.759949 -2.759949 -0.020607219 0.004145939 -0.11437046 0.048402868 -2.759949 0 18200 -2.7599492 -2.7599492 0.0052344374 0.040430326 -0.0011069456 -0.023620069 -2.7599492 0 18300 -2.7599492 -2.7599492 -0.00082058278 0.021255591 -0.010772287 -0.012945052 -2.7599492 0 18400 -2.7599492 -2.7599492 -0.00026077884 -0.0077520094 -0.0013140069 0.0082836798 -2.7599492 0 18500 -2.7599492 -2.7599492 -0.0018260469 -0.0074230364 0.0096842232 -0.0077393274 -2.7599492 0 18600 -2.7599492 -2.7599492 6.2952759e-05 0.00041700958 -0.00023334867 5.197369e-06 -2.7599492 0 18658 -2.7599492 -2.7599492 7.3890979e-05 0.00017429563 2.8244493e-05 1.9132809e-05 -2.7599492 0 Loop time of 1.88403 on 1 procs for 782 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7596788602 -2.75994921446 -2.75994921446 Force two-norm initial, final = 0.0362267 2.97695e-07 Force max component initial, final = 0.0349501 2.42065e-07 Final line search alpha, max atom move = 1 2.42065e-07 Iterations, force evaluations = 782 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7939 | 1.7939 | 1.7939 | 0.0 | 95.22 Neigh | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.12 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 1.10 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.04 Other | | 0.06619 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18658 -2.7579954 -2.7579954 7.5338629 -0.62180426 -0.17248675 23.39588 -2.7579954 0 18700 -2.7582135 -2.7582135 -0.037409103 0.16759551 0.12391993 -0.40374275 -2.7582135 0 18800 -2.7582183 -2.7582183 -0.082767911 -0.044896203 -0.1740309 -0.02937663 -2.7582183 0 18900 -2.7582192 -2.7582192 -0.091495266 -0.18108747 -0.1640309 0.070632574 -2.7582192 0 19000 -2.7582195 -2.7582195 -0.046805349 -0.041469767 -0.082084216 -0.016862065 -2.7582195 0 19100 -2.7582196 -2.7582196 -0.011516807 -0.025721656 -0.01306155 0.004232785 -2.7582196 0 19200 -2.7582196 -2.7582196 0.0011866527 0.005172027 0.00097576259 -0.0025878316 -2.7582196 0 19300 -2.7582196 -2.7582196 -2.244169e-05 -3.2854717e-05 -3.7273159e-05 2.8028054e-06 -2.7582196 0 19332 -2.7582196 -2.7582196 -2.0999254e-05 -2.3630116e-05 -9.9143588e-06 -2.9453286e-05 -2.7582196 0 Loop time of 1.83251 on 1 procs for 674 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75799542732 -2.75821959921 -2.75821959921 Force two-norm initial, final = 0.0335789 5.56274e-08 Force max component initial, final = 0.0324899 4.09011e-08 Final line search alpha, max atom move = 1 4.09011e-08 Iterations, force evaluations = 674 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7264 | 1.7264 | 1.7264 | 0.0 | 94.21 Neigh | 0.0033057 | 0.0033057 | 0.0033057 | 0.0 | 0.18 Comm | 0.01839 | 0.01839 | 0.01839 | 0.0 | 1.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.08349 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 19332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19332 -2.7565682 -2.7565682 6.4622358 -0.89300143 -0.068788694 20.348498 -2.7565682 0 19400 -2.756735 -2.756735 0.34130181 0.38237529 0.73103541 -0.089505266 -2.756735 0 19500 -2.7567386 -2.7567386 0.1084764 -0.044236077 0.16734385 0.20232143 -2.7567386 0 19600 -2.7567386 -2.7567386 -0.025504695 -0.050251309 -0.026879479 0.00061670119 -2.7567386 0 19700 -2.7567387 -2.7567387 -0.028192662 -0.033386088 -0.04648045 -0.0047114485 -2.7567387 0 19800 -2.7567387 -2.7567387 -0.0016697845 -0.0044226593 0.003364579 -0.0039512731 -2.7567387 0 19900 -2.7567387 -2.7567387 6.9618993e-06 1.9307616e-05 1.9337828e-06 -3.5570142e-07 -2.7567387 0 20000 -2.7567387 -2.7567387 3.1936793e-06 2.480406e-06 4.417712e-06 2.6829199e-06 -2.7567387 0 20012 -2.7567387 -2.7567387 -1.4683809e-06 -1.4059548e-06 -1.6843956e-06 -1.3147922e-06 -2.7567387 0 Loop time of 1.8791 on 1 procs for 680 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75656821065 -2.75673868103 -2.75673868103 Force two-norm initial, final = 0.0292114 3.95595e-09 Force max component initial, final = 0.0282735 2.34143e-09 Final line search alpha, max atom move = 1 2.34143e-09 Iterations, force evaluations = 680 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7662 | 1.7662 | 1.7662 | 0.0 | 93.99 Neigh | 0.0036361 | 0.0036361 | 0.0036361 | 0.0 | 0.19 Comm | 0.031787 | 0.031787 | 0.031787 | 0.0 | 1.69 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.04 Other | | 0.07646 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 20012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20012 -2.7553761 -2.7553761 5.4076988 -0.98996347 -0.014481873 17.227542 -2.7553761 0 20100 -2.7554976 -2.7554976 0.40774196 0.7513529 0.82773343 -0.35586045 -2.7554976 0 20200 -2.7554991 -2.7554991 -0.083151531 -0.080577415 -0.095377387 -0.07349979 -2.7554991 0 20300 -2.7554994 -2.7554994 0.065059033 0.057483289 -0.033669045 0.17136286 -2.7554994 0 20400 -2.7554994 -2.7554994 0.030423828 0.011848286 0.025594638 0.05382856 -2.7554994 0 20500 -2.7554994 -2.7554994 -0.00056661805 0.004240194 0.0011397751 -0.0070798233 -2.7554994 0 20575 -2.7554994 -2.7554994 -9.4996171e-05 -8.229784e-05 -0.0001020418 -0.00010064888 -2.7554994 0 Loop time of 1.72165 on 1 procs for 563 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75537613302 -2.75549944789 -2.75549944789 Force two-norm initial, final = 0.0247404 2.74184e-07 Force max component initial, final = 0.0239488 1.41907e-07 Final line search alpha, max atom move = 1 1.41907e-07 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6253 | 1.6253 | 1.6253 | 0.0 | 94.40 Neigh | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.14 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 1.83 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.04 Other | | 0.06168 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 20575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20575 -2.7544052 -2.7544052 4.3996737 -0.96221258 0.010289169 14.150945 -2.7544052 0 20600 -2.7544751 -2.7544751 -0.20239324 1.5824591 -1.952326 -0.23731285 -2.7544751 0 20700 -2.7544873 -2.7544873 0.026398251 -0.17270973 0.54682964 -0.29492515 -2.7544873 0 20800 -2.7544893 -2.7544893 0.21951723 0.12133258 0.23003751 0.30718161 -2.7544893 0 20900 -2.7544894 -2.7544894 0.0028081307 0.024126778 -0.036657594 0.020955208 -2.7544894 0 21000 -2.7544894 -2.7544894 0.007009488 -0.0011205456 0.01892427 0.0032247393 -2.7544894 0 21100 -2.7544894 -2.7544894 -0.0025511301 -0.002679145 -0.0021588231 -0.0028154221 -2.7544894 0 21200 -2.7544894 -2.7544894 0.0005512092 0.00085615618 0.00022886132 0.0005686101 -2.7544894 0 21276 -2.7544894 -2.7544894 0.00012976155 5.8582025e-05 0.00018817077 0.00014253185 -2.7544894 0 Loop time of 1.64182 on 1 procs for 701 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75440524535 -2.75448944552 -2.75448944552 Force two-norm initial, final = 0.0203307 3.41689e-07 Force max component initial, final = 0.0196803 2.61781e-07 Final line search alpha, max atom move = 1 2.61781e-07 Iterations, force evaluations = 701 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 95.05 Neigh | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.10 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 1.15 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.05996 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 21276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21276 -2.7536419 -2.7536419 3.4480381 -0.84809837 0.018299382 11.173913 -2.7536419 0 21300 -2.7536904 -2.7536904 0.74891057 1.7556869 0.27275785 0.21828694 -2.7536904 0 21400 -2.7536951 -2.7536951 0.012089255 0.026675501 0.017956214 -0.0083639498 -2.7536951 0 21500 -2.7536951 -2.7536951 -0.0078061132 -0.027022524 0.00042689024 0.0031772946 -2.7536951 0 21600 -2.7536951 -2.7536951 0.0017776552 0.001831575 0.0027249851 0.00077640541 -2.7536951 0 21631 -2.7536951 -2.7536951 -1.847272e-06 -2.9360956e-06 -1.9478275e-06 -6.5789276e-07 -2.7536951 0 Loop time of 0.993659 on 1 procs for 355 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75364192168 -2.7536951482 -2.7536951482 Force two-norm initial, final = 0.0160598 1.04267e-07 Force max component initial, final = 0.0155456 2.5321e-08 Final line search alpha, max atom move = 0.5 1.26605e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93281 | 0.93281 | 0.93281 | 0.0 | 93.88 Neigh | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.20 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 2.61 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.04 Other | | 0.0324 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 21631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21631 -2.7530743 -2.7530743 2.5510123 -0.67736434 0.016066506 8.3143348 -2.7530743 0 21700 -2.7531031 -2.7531031 -0.064402638 0.58694487 -0.6696601 -0.11049269 -2.7531031 0 21800 -2.7531042 -2.7531042 0.0042076587 0.028027335 -0.02465966 0.0092553008 -2.7531042 0 21900 -2.7531043 -2.7531043 -0.0099117013 0.030232439 -0.018167386 -0.041800157 -2.7531043 0 22000 -2.7531043 -2.7531043 -0.002671041 -0.0052336304 -0.0031832746 0.00040378193 -2.7531043 0 22100 -2.7531043 -2.7531043 0.00038298467 0.00062727564 0.00061602852 -9.4350154e-05 -2.7531043 0 22108 -2.7531043 -2.7531043 0.00044759418 0.00051230826 0.00036731891 0.00046315538 -2.7531043 0 Loop time of 1.02276 on 1 procs for 477 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 = -2.75307434406 -2.75310426354 -2.75310426354 Force two-norm initial, final = 0.0119535 1.10574e-06 Force max component initial, final = 0.0115706 7.13118e-07 Final line search alpha, max atom move = 1 7.13118e-07 Iterations, force evaluations = 477 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96742 | 0.96742 | 0.96742 | 0.0 | 94.59 Neigh | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.20 Comm | 0.012743 | 0.012743 | 0.012743 | 0.0 | 1.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.05 Other | | 0.04003 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22108 -2.7526932 -2.7526932 1.7033016 -0.47129624 0.0090195802 5.5721816 -2.7526932 0 22200 -2.7527068 -2.7527068 0.021499381 -0.00012865751 0.10382805 -0.039201253 -2.7527068 0 22300 -2.7527069 -2.7527069 0.015602929 0.016301153 -0.010221307 0.040728941 -2.7527069 0 22400 -2.7527069 -2.7527069 0.0021634519 0.00040949609 0.002366234 0.0037146257 -2.7527069 0 22500 -2.7527069 -2.7527069 3.3787888e-05 5.2508773e-05 0.00011635911 -6.7504221e-05 -2.7527069 0 22600 -2.7527069 -2.7527069 8.4089814e-05 0.00024952703 -0.00011174885 0.00011449126 -2.7527069 0 22700 -2.7527069 -2.7527069 2.8435072e-05 7.426406e-06 4.8837289e-05 2.9041522e-05 -2.7527069 0 22800 -2.7527069 -2.7527069 9.3081769e-06 1.2314441e-05 1.080521e-05 4.8048801e-06 -2.7527069 0 22819 -2.7527069 -2.7527069 -6.6266084e-09 3.4662824e-08 -4.0782594e-07 3.5328329e-07 -2.7527069 0 Loop time of 2.61959 on 1 procs for 711 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75269322971 -2.75270688742 -2.75270688742 Force two-norm initial, final = 0.00801242 9.20232e-09 Force max component initial, final = 0.00775619 2.1507e-09 Final line search alpha, max atom move = 0.5 1.07535e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5017 | 2.5017 | 2.5017 | 0.0 | 95.50 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.04 Comm | 0.035254 | 0.035254 | 0.035254 | 0.0 | 1.35 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.03 Other | | 0.08051 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22819 -2.7524922 -2.7524922 0.89489426 -0.24831643 -0.0015417845 2.934541 -2.7524922 0 22900 -2.752496 -2.752496 0.0069499496 0.01609305 0.00059166374 0.0041651351 -2.752496 0 23000 -2.752496 -2.752496 0.00096127635 0.0010395335 0.0013258922 0.00051840337 -2.752496 0 23100 -2.752496 -2.752496 2.4272358e-05 1.4243086e-05 4.6105181e-05 1.2468807e-05 -2.752496 0 23172 -2.752496 -2.752496 -3.7624159e-07 6.8515575e-07 -1.5331723e-06 -2.807082e-07 -2.752496 0 Loop time of 1.19826 on 1 procs for 353 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75249219438 -2.75249604796 -2.75249604796 Force two-norm initial, final = 0.0042195 6.63169e-09 Force max component initial, final = 0.00408534 2.13457e-09 Final line search alpha, max atom move = 0.5 1.06729e-09 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011308 | 0.011308 | 0.011308 | 0.0 | 0.94 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.04 Other | | 0.0371 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23172 -2.7524679 -2.7524679 0.11790025 -0.020196628 -0.012940359 0.38683774 -2.7524679 0 23200 -2.7524679 -2.7524679 0.049291861 0.00301736 0.06832757 0.076530654 -2.7524679 0 23300 -2.7524679 -2.7524679 0.0002569597 -0.00099751283 0.00012194239 0.0016464495 -2.7524679 0 23341 -2.7524679 -2.7524679 -4.0759769e-05 9.6332302e-05 0.00027798681 -0.00049659842 -2.7524679 0 Loop time of 0.38032 on 1 procs for 169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75246787262 -2.75246794076 -2.75246794076 Force two-norm initial, final = 0.000555346 9.2601e-07 Force max component initial, final = 0.000538582 6.91399e-07 Final line search alpha, max atom move = 1 6.91399e-07 Iterations, force evaluations = 169 337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35997 | 0.35997 | 0.35997 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004698 | 0.004698 | 0.004698 | 0.0 | 1.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.05 Other | | 0.01542 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23341 -2.75262 -2.75262 -0.63739754 0.20148537 -0.024194461 -2.0894835 -2.75262 0 23400 -2.7526219 -2.7526219 -0.10632804 -0.056197071 -0.053341448 -0.20944561 -2.7526219 0 23500 -2.752622 -2.752622 0.01311103 0.012717418 0.0055069489 0.021108722 -2.752622 0 23600 -2.752622 -2.752622 -0.0025562038 -0.00085577149 -0.0032791514 -0.0035336885 -2.752622 0 23679 -2.752622 -2.752622 -7.1182181e-05 -0.00025549648 -0.00023839519 0.00028034513 -2.752622 0 Loop time of 0.84028 on 1 procs for 338 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75261998915 -2.75262201461 -2.75262201461 Force two-norm initial, final = 0.00300751 7.29268e-07 Force max component initial, final = 0.00290915 3.90319e-07 Final line search alpha, max atom move = 1 3.90319e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79911 | 0.79911 | 0.79911 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095868 | 0.0095868 | 0.0095868 | 0.0 | 1.14 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.05 Other | | 0.0311 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23679 -2.7529514 -2.7529514 -1.3797261 0.40603014 -0.035434098 -4.5097744 -2.7529514 0 23700 -2.7529599 -2.7529599 0.005038162 -0.072266151 -0.020967793 0.10834843 -2.7529599 0 23800 -2.7529609 -2.7529609 0.067752862 0.054361012 0.096795034 0.05210254 -2.7529609 0 23900 -2.752961 -2.752961 0.0026010711 0.0057453697 0.0060319724 -0.0039741289 -2.752961 0 24000 -2.752961 -2.752961 -0.00080709374 0.0029050791 0.00083628634 -0.0061626466 -2.752961 0 24100 -2.752961 -2.752961 0.00047375645 -4.6137607e-05 0.00022109004 0.0012463169 -2.752961 0 24200 -2.752961 -2.752961 6.0912029e-05 -3.0341294e-05 0.00030111911 -8.8041727e-05 -2.752961 0 24300 -2.752961 -2.752961 1.1766553e-07 7.714622e-07 -7.0218849e-07 2.8372288e-07 -2.752961 0 24386 -2.752961 -2.752961 -6.3707528e-09 6.140477e-11 4.2777926e-09 -2.3451456e-08 -2.752961 0 Loop time of 2.32644 on 1 procs for 707 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75295135441 -2.7529609792 -2.7529609792 Force two-norm initial, final = 0.00648755 4.83125e-10 Force max component initial, final = 0.00627852 1.24533e-10 Final line search alpha, max atom move = 0.5 6.22666e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2122 | 2.2122 | 2.2122 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032121 | 0.032121 | 0.032121 | 0.0 | 1.38 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.04 Other | | 0.08116 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 24386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24386 -2.7534678 -2.7534678 -2.1170183 0.58433829 -0.043937022 -6.8914562 -2.7534678 0 24400 -2.7534859 -2.7534859 -0.070400404 -0.61148732 -0.37542756 0.77571366 -2.7534859 0 24500 -2.7534901 -2.7534901 0.1710998 0.25790024 -0.037299497 0.29269865 -2.7534901 0 24600 -2.7534907 -2.7534907 0.080999118 0.11690406 0.10805738 0.018035911 -2.7534907 0 24700 -2.7534907 -2.7534907 0.0022061352 -0.0033746642 0.025578414 -0.015585344 -2.7534907 0 24800 -2.7534907 -2.7534907 -0.010666389 -0.0093087868 -0.0030177538 -0.019672627 -2.7534907 0 24900 -2.7534907 -2.7534907 -0.0015193979 -0.0082299245 0.0040823199 -0.00041058914 -2.7534907 0 25000 -2.7534907 -2.7534907 0.0015102803 0.00065519202 0.0023170985 0.0015585505 -2.7534907 0 25093 -2.7534907 -2.7534907 1.7707388e-06 8.0757665e-06 1.979208e-06 -4.7427582e-06 -2.7534907 0 Loop time of 2.04501 on 1 procs for 707 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75346782267 -2.75349074382 -2.75349074382 Force two-norm initial, final = 0.00990985 2.6742e-07 Force max component initial, final = 0.00959306 5.8153e-08 Final line search alpha, max atom move = 0.5 2.90765e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9425 | 1.9425 | 1.9425 | 0.0 | 94.99 Neigh | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.04 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 0.98 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.08054 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 25093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25093 -2.7541781 -2.7541781 -2.8562741 0.72440957 -0.04890856 -9.2443232 -2.7541781 0 25100 -2.7542064 -2.7542064 0.91870985 1.3934792 0.52158046 0.84106989 -2.7542064 0 25200 -2.7542201 -2.7542201 0.014470918 0.099295558 0.012025229 -0.067908032 -2.7542201 0 25300 -2.7542202 -2.7542202 0.0065098727 0.020794637 0.046203137 -0.047468156 -2.7542202 0 25400 -2.7542202 -2.7542202 0.0014013602 0.0079365281 0.010457933 -0.01419038 -2.7542202 0 25500 -2.7542202 -2.7542202 0.00029188008 -0.00070292282 0.00022156746 0.0013569956 -2.7542202 0 25600 -2.7542202 -2.7542202 0.0011201495 0.00017555112 0.0016502213 0.001534676 -2.7542202 0 25700 -2.7542202 -2.7542202 -5.9632396e-06 -5.4072331e-06 1.696865e-06 -1.4179351e-05 -2.7542202 0 25800 -2.7542202 -2.7542202 -2.0524666e-09 -2.7594243e-09 1.0175535e-09 -4.4155289e-09 -2.7542202 0 Loop time of 1.7786 on 1 procs for 707 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75417813858 -2.75422023605 -2.75422023605 Force two-norm initial, final = 0.0132876 1.87221e-10 Force max component initial, final = 0.0128658 4.80894e-11 Final line search alpha, max atom move = 0.5 2.40447e-11 Iterations, force evaluations = 707 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6646 | 1.6646 | 1.6646 | 0.0 | 93.59 Neigh | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 1.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.05 Other | | 0.09191 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 25800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25800 -2.7550936 -2.7550936 -3.6022801 0.81327461 -0.047194378 -11.572921 -2.7550936 0 25900 -2.7551605 -2.7551605 0.097831601 -0.059213321 0.00066466195 0.35204346 -2.7551605 0 26000 -2.755161 -2.755161 0.076867585 0.075455465 0.10173608 0.053411208 -2.755161 0 26100 -2.755161 -2.755161 -0.00016695875 -0.0034868608 0.0055511574 -0.0025651729 -2.755161 0 26200 -2.755161 -2.755161 0.0019280273 0.0049665014 -0.0016089245 0.0024265051 -2.755161 0 26300 -2.755161 -2.755161 0.00048554357 0.00037571632 0.00039236839 0.00068854599 -2.755161 0 26400 -2.755161 -2.755161 -3.0677083e-05 -0.00012649478 -2.220709e-06 3.6684235e-05 -2.755161 0 26500 -2.755161 -2.755161 -3.1613274e-05 -2.665831e-05 5.6318729e-06 -7.3813386e-05 -2.755161 0 26506 -2.755161 -2.755161 -2.454459e-08 3.0399774e-08 -8.9718075e-08 -1.4315468e-08 -2.755161 0 Loop time of 2.17815 on 1 procs for 706 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75509356378 -2.75516097222 -2.75516097222 Force two-norm initial, final = 0.0166269 6.6248e-09 Force max component initial, final = 0.0161023 1.11252e-09 Final line search alpha, max atom move = 0.5 5.56262e-10 Iterations, force evaluations = 706 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0912 | 2.0912 | 2.0912 | 0.0 | 96.01 Neigh | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Comm | 0.019986 | 0.019986 | 0.019986 | 0.0 | 0.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.04 Other | | 0.06505 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 26506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26506 -2.7562271 -2.7562271 -4.3566913 0.83457153 -0.033956691 -13.870689 -2.7562271 0 26600 -2.7563217 -2.7563217 -0.37145701 -0.049286611 -0.21161897 -0.85346546 -2.7563217 0 26700 -2.7563248 -2.7563248 -0.18741042 -0.10091784 -0.36534305 -0.095970376 -2.7563248 0 26800 -2.7563257 -2.7563257 -0.075643383 -0.048894906 -0.064257719 -0.11377752 -2.7563257 0 26900 -2.7563261 -2.7563261 -0.0019730858 0.024615745 -0.042428621 0.011893618 -2.7563261 0 27000 -2.7563261 -2.7563261 -0.0044071206 -0.0018453238 -0.0073183342 -0.0040577038 -2.7563261 0 27100 -2.7563261 -2.7563261 0.00014494377 0.00017686267 -8.2598293e-05 0.00034056693 -2.7563261 0 27200 -2.7563261 -2.7563261 6.4863938e-05 0.00015730045 -4.9761697e-05 8.705306e-05 -2.7563261 0 27213 -2.7563261 -2.7563261 -3.1344952e-08 4.3102043e-08 -2.1407463e-07 7.6937733e-08 -2.7563261 0 Loop time of 1.88778 on 1 procs for 707 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75622712368 -2.75632612969 -2.75632612969 Force two-norm initial, final = 0.0199186 2.25915e-08 Force max component initial, final = 0.0192928 4.36595e-09 Final line search alpha, max atom move = 0.5 2.18297e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7662 | 1.7662 | 1.7662 | 0.0 | 93.56 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 1.96 Output | 0.016351 | 0.016351 | 0.016351 | 0.0 | 0.87 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.0666 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 27213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27213 -2.757612 -2.757612 -4.4356049 1.7162366 0.080474108 -15.103525 -2.757612 0 27300 -2.7577395 -2.7577395 -0.34884182 -0.22305065 -1.1323421 0.30886731 -2.7577395 0 27400 -2.75774 -2.75774 -0.0043290243 0.0065399223 0.018104278 -0.037631273 -2.75774 0 27500 -2.75774 -2.75774 0.00012918721 -0.0012510211 -0.000980201 0.0026187837 -2.75774 0 27600 -2.75774 -2.75774 -0.00013938293 8.3519118e-05 -0.00011711769 -0.00038455021 -2.75774 0 27601 -2.75774 -2.75774 -0.00012003742 -0.00027697513 -4.4740309e-05 -3.8396818e-05 -2.75774 0 Loop time of 1.36401 on 1 procs for 388 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75761200777 -2.75774001666 -2.75774001666 Force two-norm initial, final = 0.0218524 4.01661e-07 Force max component initial, final = 0.020999 3.84892e-07 Final line search alpha, max atom move = 1 3.84892e-07 Iterations, force evaluations = 388 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 92.83 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.13 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 2.37 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.04 Other | | 0.06311 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 27601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27601 -2.7592275 -2.7592275 -5.8709519 0.54584332 0.056492135 -18.215191 -2.7592275 0 27700 -2.7594058 -2.7594058 0.24381933 0.40704461 0.42649798 -0.10208461 -2.7594058 0 27800 -2.7594066 -2.7594066 -0.027916783 -0.033036439 -0.028583004 -0.022130905 -2.7594066 0 27900 -2.7594067 -2.7594067 0.01598538 0.004548805 0.0043447349 0.0390626 -2.7594067 0 28000 -2.7594067 -2.7594067 -0.00050712015 -0.00060246488 -0.0072662209 0.0063473253 -2.7594067 0 28100 -2.7594067 -2.7594067 8.685173e-06 9.9413691e-08 9.6689476e-06 1.6287158e-05 -2.7594067 0 28200 -2.7594067 -2.7594067 7.0578316e-07 1.0504374e-06 4.96581e-07 5.7033112e-07 -2.7594067 0 28210 -2.7594067 -2.7594067 1.2261101e-07 1.8653336e-07 7.9210256e-08 1.020894e-07 -2.7594067 0 Loop time of 1.68749 on 1 procs for 609 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7592274727 -2.75940666663 -2.75940666663 Force two-norm initial, final = 0.0261314 3.34999e-10 Force max component initial, final = 0.0253145 2.59077e-10 Final line search alpha, max atom move = 1 2.59077e-10 Iterations, force evaluations = 609 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 94.96 Neigh | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.12 Comm | 0.019106 | 0.019106 | 0.019106 | 0.0 | 1.13 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.06292 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28210 -2.7611024 -2.7611024 -7.2995186 -0.79621894 0.085459387 -21.187796 -2.7611024 0 28300 -2.7613333 -2.7613333 0.067019804 -0.68897626 0.33946159 0.55057408 -2.7613333 0 28400 -2.7613389 -2.7613389 -0.014967488 -0.12172716 0.11778387 -0.040959173 -2.7613389 0 28500 -2.761339 -2.761339 -0.05115324 -0.013612204 -0.096640938 -0.043206578 -2.761339 0 28600 -2.761339 -2.761339 -0.02378921 -0.021633017 -0.030593736 -0.019140876 -2.761339 0 28700 -2.761339 -2.761339 -0.00032614658 -0.00050395214 -0.00087166808 0.00039718048 -2.761339 0 28800 -2.761339 -2.761339 -3.7439281e-05 -8.3319358e-05 -8.9721495e-05 6.0723012e-05 -2.761339 0 28824 -2.761339 -2.761339 -5.9476159e-05 -5.6905556e-05 -5.2100444e-05 -6.9422478e-05 -2.761339 0 Loop time of 1.76658 on 1 procs for 614 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7611023917 -2.76133902897 -2.76133902897 Force two-norm initial, final = 0.0303452 1.58555e-07 Force max component initial, final = 0.02943 9.64288e-08 Final line search alpha, max atom move = 1 9.64288e-08 Iterations, force evaluations = 614 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 95.27 Neigh | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.12 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 1.08 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Other | | 0.06124 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 28824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28824 -2.7632685 -2.7632685 -7.2992473 -0.52625112 0.49143344 -21.862924 -2.7632685 0 28900 -2.7635312 -2.7635312 0.23989723 0.26392677 0.11089317 0.34487175 -2.7635312 0 29000 -2.7635353 -2.7635353 0.23609168 0.53545 -0.1827326 0.35555763 -2.7635353 0 29100 -2.7635367 -2.7635367 0.16623453 -0.0060091916 0.43811709 0.066595684 -2.7635367 0 29200 -2.7635373 -2.7635373 -0.0060344528 0.021513293 0.031396196 -0.071012848 -2.7635373 0 29300 -2.7635373 -2.7635373 0.0039418048 0.0030067209 0.012319854 -0.0035011601 -2.7635373 0 29400 -2.7635373 -2.7635373 0.00034769161 -0.00029967087 0.0017920645 -0.00044931878 -2.7635373 0 29500 -2.7635373 -2.7635373 2.5883568e-06 1.3372145e-06 9.8514492e-06 -3.4235932e-06 -2.7635373 0 29529 -2.7635373 -2.7635373 -1.6916025e-07 -1.1891486e-06 2.1112062e-06 -1.4295383e-06 -2.7635373 0 Loop time of 1.99288 on 1 procs for 705 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76326849292 -2.76353733824 -2.76353733824 Force two-norm initial, final = 0.0313848 5.07269e-09 Force max component initial, final = 0.0303485 2.92895e-09 Final line search alpha, max atom move = 0.5 1.46447e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8773 | 1.8773 | 1.8773 | 0.0 | 94.20 Neigh | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 0.21 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 1.76 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.05 Other | | 0.07513 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29529 -2.7656211 -2.7656211 -7.7425347 -1.1863314 0.68604353 -22.727316 -2.7656211 0 29600 -2.7659005 -2.7659005 0.98899517 0.42154869 0.90772646 1.6377104 -2.7659005 0 29700 -2.7659164 -2.7659164 -0.14384146 -0.53663423 -0.13998148 0.24509134 -2.7659164 0 29800 -2.7659182 -2.7659182 -0.058848537 -0.015974988 -0.2053059 0.044735271 -2.7659182 0 29900 -2.7659185 -2.7659185 -0.0059684597 0.00381764 -0.0063432139 -0.015379805 -2.7659185 0 30000 -2.7659185 -2.7659185 -0.000411654 0.0011817273 -0.0048264778 0.0024097885 -2.7659185 0 30100 -2.7659185 -2.7659185 -0.00016782239 -0.00075430035 0.00046012513 -0.00020929194 -2.7659185 0 30107 -2.7659185 -2.7659185 5.8876563e-05 0.00017202816 0.00016673078 -0.00016212925 -2.7659185 0 Loop time of 1.55862 on 1 procs for 578 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76562111828 -2.76591850578 -2.76591850578 Force two-norm initial, final = 0.0326812 5.78885e-07 Force max component initial, final = 0.0315287 2.38468e-07 Final line search alpha, max atom move = 1 2.38468e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 94.87 Neigh | 0.0031037 | 0.0031037 | 0.0031037 | 0.0 | 0.20 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 1.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.05 Other | | 0.05829 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 30107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30107 -2.7680444 -2.7680444 -7.7999357 -2.1563327 1.2169559 -22.46043 -2.7680444 0 30200 -2.7683385 -2.7683385 -0.30845898 -0.27965697 -0.62394757 -0.021772391 -2.7683385 0 30300 -2.7683403 -2.7683403 -0.0077059458 -0.057720435 -0.023334563 0.05793716 -2.7683403 0 30400 -2.7683406 -2.7683406 0.076118661 0.079909024 0.02471185 0.12373511 -2.7683406 0 30500 -2.7683406 -2.7683406 0.0022578546 -0.0081413731 0.0032389749 0.011675962 -2.7683406 0 30600 -2.7683406 -2.7683406 -0.0023796071 0.0014234708 0.0046752904 -0.013237582 -2.7683406 0 30700 -2.7683406 -2.7683406 0.00035780141 0.00069288661 -0.00020456715 0.00058508477 -2.7683406 0 30777 -2.7683406 -2.7683406 -1.089588e-05 0.00019915194 -0.00030180139 6.9961808e-05 -2.7683406 0 Loop time of 1.88945 on 1 procs for 670 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76804444171 -2.76834064311 -2.76834064311 Force two-norm initial, final = 0.0324445 5.16434e-07 Force max component initial, final = 0.0311386 4.18156e-07 Final line search alpha, max atom move = 1 4.18156e-07 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7893 | 1.7893 | 1.7893 | 0.0 | 94.70 Neigh | 0.0037329 | 0.0037329 | 0.0037329 | 0.0 | 0.20 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 1.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.07449 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 30777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30777 -2.7703472 -2.7703472 -7.2770157 -3.3038464 2.0064758 -20.533676 -2.7703472 0 30800 -2.7705558 -2.7705558 -2.5303059 -2.3431726 -2.7368472 -2.5108979 -2.7705558 0 30900 -2.7705924 -2.7705924 0.25873941 0.91627834 0.60648844 -0.74654856 -2.7705924 0 31000 -2.7706009 -2.7706009 -0.12959921 -0.12632374 -0.45275508 0.19028118 -2.7706009 0 31100 -2.7706021 -2.7706021 -0.089595875 0.07438874 -0.042604954 -0.30057141 -2.7706021 0 31200 -2.7706026 -2.7706026 0.0017691156 0.0046445074 0.0047162659 -0.0040534264 -2.7706026 0 31300 -2.7706027 -2.7706027 0.0027252882 0.0026791063 0.001244247 0.0042525112 -2.7706027 0 31400 -2.7706027 -2.7706027 -1.6549991e-05 -1.7038981e-05 -2.1409208e-05 -1.1201783e-05 -2.7706027 0 31481 -2.7706027 -2.7706027 2.027492e-08 5.8710267e-08 3.7685747e-08 -3.5571254e-08 -2.7706027 0 Loop time of 1.96478 on 1 procs for 704 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77034722908 -2.77060265861 -2.77060265861 Force two-norm initial, final = 0.0299969 1.45819e-10 Force max component initial, final = 0.02845 8.12929e-11 Final line search alpha, max atom move = 0.5 4.06464e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8266 | 1.8266 | 1.8266 | 0.0 | 92.97 Neigh | 0.0040112 | 0.0040112 | 0.0040112 | 0.0 | 0.20 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 1.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.04 Other | | 0.1107 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 31481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31481 -2.7722737 -2.7722737 -5.999608 -4.4974439 3.0929124 -16.594293 -2.7722737 0 31500 -2.7724093 -2.7724093 -0.0093166696 2.1043607 -0.87399553 -1.2583152 -2.7724093 0 31600 -2.7724317 -2.7724317 -0.45400516 -0.9605246 0.084334277 -0.48582516 -2.7724317 0 31700 -2.7724362 -2.7724362 -0.032019496 0.24669843 -0.10543906 -0.23731786 -2.7724362 0 31800 -2.7724367 -2.7724367 0.0084819824 -0.1273024 0.040719072 0.11202927 -2.7724367 0 31900 -2.7724368 -2.7724368 -0.051200172 -0.013427967 -0.084105157 -0.056067392 -2.7724368 0 32000 -2.7724368 -2.7724368 -0.0041869657 0.0028656217 -0.028797345 0.013370826 -2.7724368 0 32100 -2.7724368 -2.7724368 0.0047552043 0.0029175272 -0.00097882027 0.012326906 -2.7724368 0 32187 -2.7724368 -2.7724368 5.1642508e-09 1.9136945e-07 -4.0977212e-08 -1.3489949e-07 -2.7724368 0 Loop time of 2.26585 on 1 procs for 706 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77227374147 -2.77243680442 -2.77243680442 Force two-norm initial, final = 0.0250369 2.93007e-08 Force max component initial, final = 0.0229788 5.20316e-09 Final line search alpha, max atom move = 0.5 2.60158e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1148 | 2.1148 | 2.1148 | 0.0 | 93.33 Neigh | 0.0031552 | 0.0031552 | 0.0031552 | 0.0 | 0.14 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 1.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.04 Other | | 0.124 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 32187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32187 -2.7735238 -2.7735238 -4.2262303 -5.6781448 3.6186469 -10.619193 -2.7735238 0 32200 -2.7735792 -2.7735792 0.23497268 1.0679387 1.2800308 -1.6430515 -2.7735792 0 32300 -2.7735894 -2.7735894 -0.15228341 -0.3933737 -0.090829482 0.02735296 -2.7735894 0 32400 -2.7735901 -2.7735901 -0.0046038647 -0.010501876 0.039448123 -0.042757842 -2.7735901 0 32500 -2.7735902 -2.7735902 0.035197431 0.01151879 0.02198763 0.072085872 -2.7735902 0 32600 -2.7735903 -2.7735903 0.0050567967 0.036877325 -0.006375676 -0.015331259 -2.7735903 0 32700 -2.7735903 -2.7735903 0.0074195321 0.007838073 -0.00077071718 0.01519124 -2.7735903 0 32800 -2.7735903 -2.7735903 -0.00027939663 -0.00045128725 -0.00017032733 -0.0002165753 -2.7735903 0 32891 -2.7735903 -2.7735903 4.9108977e-06 -1.1079407e-05 3.5010756e-05 -9.1986557e-06 -2.7735903 0 Loop time of 2.13422 on 1 procs for 704 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77352380398 -2.77359025314 -2.77359025314 Force two-norm initial, final = 0.0179013 6.95407e-08 Force max component initial, final = 0.0146988 4.84373e-08 Final line search alpha, max atom move = 0.5 2.42186e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9887 | 1.9887 | 1.9887 | 0.0 | 93.18 Neigh | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.15 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 0.93 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.1214 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 32891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32891 -2.7739487 -2.7739487 -1.2686442 -5.8429589 5.4278143 -3.3907881 -2.7739487 0 32900 -2.7739559 -2.7739559 -0.26644551 -0.61119279 0.99243883 -1.1805826 -2.7739559 0 33000 -2.7739572 -2.7739572 -0.0039589352 -0.0031754985 -0.010754131 0.0020528243 -2.7739572 0 33100 -2.7739572 -2.7739572 -0.00092126237 -0.0012095102 -3.3069031e-05 -0.0015212079 -2.7739572 0 33200 -2.7739572 -2.7739572 -1.5429708e-05 -6.9303649e-06 -2.8556364e-05 -1.0802394e-05 -2.7739572 0 33244 -2.7739572 -2.7739572 2.5466994e-06 7.8645501e-06 3.5317784e-06 -3.7562304e-06 -2.7739572 0 Loop time of 0.887047 on 1 procs for 353 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77394867862 -2.77395718223 -2.77395718223 Force two-norm initial, final = 0.0120676 1.59516e-08 Force max component initial, final = 0.00808548 1.08848e-08 Final line search alpha, max atom move = 0.5 5.44241e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83325 | 0.83325 | 0.83325 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089934 | 0.0089934 | 0.0089934 | 0.0 | 1.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.04 Other | | 0.04437 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33244 -2.7738394 -2.7738394 0.4174323 0.079298333 0.066460862 1.1065377 -2.7738394 0 33300 -2.77384 -2.77384 0.14441686 0.19246367 0.1675725 0.073214414 -2.77384 0 33400 -2.7738401 -2.7738401 0.032252182 0.01159391 -0.0030408453 0.088203481 -2.7738401 0 33500 -2.7738401 -2.7738401 -0.0024687371 -0.0049076771 -0.0059509172 0.003452383 -2.7738401 0 33600 -2.7738401 -2.7738401 -0.00122964 -0.0022795543 -0.001465395 5.6029373e-05 -2.7738401 0 33700 -2.7738401 -2.7738401 -0.0025968375 -0.002608533 -0.0021952912 -0.0029866882 -2.7738401 0 33800 -2.7738401 -2.7738401 -0.00010817674 -0.00020286498 -0.00018760909 6.594384e-05 -2.7738401 0 33900 -2.7738401 -2.7738401 1.1493259e-05 4.2368387e-06 -1.0570213e-06 3.1299959e-05 -2.7738401 0 33930 -2.7738401 -2.7738401 -9.6014305e-06 -2.0365505e-05 -2.7890201e-05 1.9451414e-05 -2.7738401 0 Loop time of 2.12616 on 1 procs for 686 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77383939363 -2.77384006403 -2.77384006403 Force two-norm initial, final = 0.00159986 5.61198e-08 Force max component initial, final = 0.00153111 3.85926e-08 Final line search alpha, max atom move = 1 3.85926e-08 Iterations, force evaluations = 686 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.996 | 1.996 | 1.996 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019098 | 0.019098 | 0.019098 | 0.0 | 0.90 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.06 Other | | 0.1098 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 33930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33930 -2.773486 -2.773486 1.4356754 -5.1202789 6.025277 3.4020281 -2.773486 0 34000 -2.7734939 -2.7734939 0.12786398 0.028190939 0.41078683 -0.055385836 -2.7734939 0 34100 -2.7734941 -2.7734941 -0.0039682172 0.0057142347 -0.0092274144 -0.0083914719 -2.7734941 0 34200 -2.7734941 -2.7734941 -0.0097895525 -0.012478178 -0.0062541755 -0.010636304 -2.7734941 0 34300 -2.7734941 -2.7734941 -0.00044685446 4.1281383e-05 -0.00075051169 -0.00063133306 -2.7734941 0 34400 -2.7734941 -2.7734941 -1.9330507e-05 2.6427421e-05 -4.9972336e-05 -3.4446606e-05 -2.7734941 0 34500 -2.7734941 -2.7734941 -3.0413118e-08 -4.9956529e-08 -8.6036436e-08 4.475361e-08 -2.7734941 0 34600 -2.7734941 -2.7734941 -6.5975838e-10 -1.2430599e-09 -1.0600876e-09 3.2387242e-10 -2.7734941 0 34700 -2.7734941 -2.7734941 3.5125042e-10 -2.6346849e-11 3.0113515e-10 7.7896296e-10 -2.7734941 0 34800 -2.7734941 -2.7734941 -4.668248e-11 -7.0910779e-10 -5.2064321e-10 1.0897036e-09 -2.7734941 0 34815 -2.7734941 -2.7734941 -3.4176037e-10 -4.8344851e-10 -7.1379981e-10 1.7196722e-10 -2.7734941 0 Loop time of 2.12297 on 1 procs for 885 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77348598186 -2.7734940702 -2.7734940702 Force two-norm initial, final = 0.0119878 1.26135e-12 Force max component initial, final = 0.00833734 9.87546e-13 Final line search alpha, max atom move = 1 9.87546e-13 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0159 | 2.0159 | 2.0159 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025348 | 0.025348 | 0.025348 | 0.0 | 1.19 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.05 Other | | 0.08048 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34815 -2.7726852 -2.7726852 2.9008644 -5.0143538 6.0444466 7.6725002 -2.7726852 0 34900 -2.7727163 -2.7727163 0.15603784 -0.21112765 0.28879958 0.39044157 -2.7727163 0 35000 -2.7727172 -2.7727172 0.056575278 0.20000306 0.039601225 -0.069878447 -2.7727172 0 35100 -2.7727173 -2.7727173 0.0098484716 0.00056788567 -0.0053268211 0.03430435 -2.7727173 0 35200 -2.7727173 -2.7727173 0.00039625723 0.001605263 6.7795888e-05 -0.0004842872 -2.7727173 0 35300 -2.7727173 -2.7727173 -0.00063384596 0.00046873729 0.00089580403 -0.0032660792 -2.7727173 0 35400 -2.7727173 -2.7727173 -0.00014924451 -8.0594934e-05 0.00030317407 -0.00067031267 -2.7727173 0 35500 -2.7727173 -2.7727173 -1.8272649e-05 7.2491344e-06 1.210042e-05 -7.41675e-05 -2.7727173 0 35521 -2.7727173 -2.7727173 -4.4139023e-08 6.1515838e-08 -2.8379053e-07 8.9857626e-08 -2.7727173 0 Loop time of 1.88178 on 1 procs for 706 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77268523767 -2.77271731427 -2.77271731427 Force two-norm initial, final = 0.0154965 1.60195e-08 Force max component initial, final = 0.0106175 3.63221e-09 Final line search alpha, max atom move = 0.5 1.8161e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.725 | 1.725 | 1.725 | 0.0 | 91.67 Neigh | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.12 Comm | 0.055326 | 0.055326 | 0.055326 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.018933 | 0.018933 | 0.018933 | 0.0 | 1.01 Other | | 0.08002 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35521 -2.7716996 -2.7716996 3.6641895 -4.2011005 5.540965 9.6527039 -2.7716996 0 35600 -2.7717463 -2.7717463 0.51291949 -0.025945544 0.28936075 1.2753433 -2.7717463 0 35700 -2.7717477 -2.7717477 0.040624588 0.082591879 0.038142358 0.0011395265 -2.7717477 0 35800 -2.7717478 -2.7717478 0.013660189 0.00065091052 -0.015345372 0.055675027 -2.7717478 0 35900 -2.7717478 -2.7717478 0.0042896057 0.010933808 0.0038472129 -0.0019122032 -2.7717478 0 36000 -2.7717478 -2.7717478 0.0016472175 -0.0011512089 0.0038056818 0.0022871796 -2.7717478 0 36100 -2.7717478 -2.7717478 0.0010623738 0.0025840627 -0.00058464947 0.0011877083 -2.7717478 0 36200 -2.7717478 -2.7717478 0.00059136545 0.00036172983 0.0015334405 -0.00012107401 -2.7717478 0 36300 -2.7717478 -2.7717478 0.00014171415 0.00050209715 9.0815747e-05 -0.00016777044 -2.7717478 0 36324 -2.7717478 -2.7717478 0.00013774388 7.9525749e-05 0.0001682337 0.00016547221 -2.7717478 0 Loop time of 1.94234 on 1 procs for 803 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77169962122 -2.77174776795 -2.77174776795 Force two-norm initial, final = 0.0169012 3.58228e-07 Force max component initial, final = 0.0133601 2.32867e-07 Final line search alpha, max atom move = 1 2.32867e-07 Iterations, force evaluations = 803 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.831 | 1.831 | 1.831 | 0.0 | 94.27 Neigh | 0.0181 | 0.0181 | 0.0181 | 0.0 | 0.93 Comm | 0.02205 | 0.02205 | 0.02205 | 0.0 | 1.14 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.04 Other | | 0.07018 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36324 -2.7707261 -2.7707261 3.6960743 -3.344977 4.7104546 9.7227453 -2.7707261 0 36400 -2.7707723 -2.7707723 0.037809135 0.47475697 -0.53562833 0.17429876 -2.7707723 0 36500 -2.7707738 -2.7707738 -0.13707238 -0.19662078 0.019855041 -0.23445141 -2.7707738 0 36600 -2.7707739 -2.7707739 0.03238993 0.0080459875 0.02885828 0.060265523 -2.7707739 0 36700 -2.7707739 -2.7707739 -0.0051803751 0.0094071858 -0.019847116 -0.0051011955 -2.7707739 0 36800 -2.7707739 -2.7707739 0.00022236712 -0.0010489632 0.0011501986 0.00056586592 -2.7707739 0 36900 -2.7707739 -2.7707739 0.00016464666 0.00012422639 0.00023598778 0.00013372582 -2.7707739 0 37000 -2.7707739 -2.7707739 4.5494811e-06 1.4829836e-05 -8.0632233e-06 6.8818311e-06 -2.7707739 0 37030 -2.7707739 -2.7707739 -5.4327201e-10 3.8949676e-09 -1.6412749e-09 -3.8835088e-09 -2.7707739 0 Loop time of 1.80028 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77072614561 -2.77077391652 -2.77077391652 Force two-norm initial, final = 0.0161139 3.91778e-10 Force max component initial, final = 0.0134599 9.02412e-11 Final line search alpha, max atom move = 0.5 4.51206e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 94.21 Neigh | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.12 Comm | 0.03582 | 0.03582 | 0.03582 | 0.0 | 1.99 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.05 Other | | 0.06522 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37030 -2.7698805 -2.7698805 3.2407046 -2.5225997 3.7276664 8.517047 -2.7698805 0 37100 -2.7699172 -2.7699172 -0.028524181 0.31497417 -0.30697522 -0.093571494 -2.7699172 0 37200 -2.769919 -2.769919 0.099777131 0.12134427 0.030806319 0.14718081 -2.769919 0 37300 -2.7699191 -2.7699191 -0.0095322799 -0.056045656 0.011179387 0.01626943 -2.7699191 0 37400 -2.7699191 -2.7699191 0.0040080932 0.012874005 0.0029484005 -0.0037981256 -2.7699191 0 37500 -2.7699191 -2.7699191 -0.0011096824 -0.0011730579 -0.00077629413 -0.0013796952 -2.7699191 0 37600 -2.7699191 -2.7699191 1.0236694e-05 -6.6639237e-06 1.7297981e-05 2.0076026e-05 -2.7699191 0 37700 -2.7699191 -2.7699191 -1.489945e-06 -9.977929e-08 3.764112e-06 -8.1341676e-06 -2.7699191 0 37734 -2.7699191 -2.7699191 -7.458252e-09 -4.7734667e-08 -4.0870688e-08 6.6230598e-08 -2.7699191 0 Loop time of 1.7641 on 1 procs for 704 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76988052416 -2.76991910553 -2.76991910553 Force two-norm initial, final = 0.0137438 2.53289e-10 Force max component initial, final = 0.0117934 9.17033e-11 Final line search alpha, max atom move = 0.5 4.58517e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6438 | 1.6438 | 1.6438 | 0.0 | 93.18 Neigh | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.10 Comm | 0.019785 | 0.019785 | 0.019785 | 0.0 | 1.12 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.09782 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37734 -2.7692332 -2.7692332 2.4867613 -1.7430275 2.6862236 6.5170878 -2.7692332 0 37800 -2.7692543 -2.7692543 0.54930012 0.78431403 0.37139086 0.49219546 -2.7692543 0 37900 -2.7692546 -2.7692546 0.041977354 0.04286488 0.036168464 0.046898718 -2.7692546 0 38000 -2.7692546 -2.7692546 0.0037590066 -0.00043188548 0.0035834608 0.0081254444 -2.7692546 0 38047 -2.7692546 -2.7692546 0.00023419117 0.00028553277 0.00021790781 0.00019913294 -2.7692546 0 Loop time of 0.746155 on 1 procs for 313 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76923324292 -2.76925463617 -2.76925463617 Force two-norm initial, final = 0.010367 6.44598e-07 Force max component initial, final = 0.00902618 3.95547e-07 Final line search alpha, max atom move = 1 3.95547e-07 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69695 | 0.69695 | 0.69695 | 0.0 | 93.41 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 2.81 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.05 Other | | 0.02705 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 38047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38047 -2.7688101 -2.7688101 1.42278 -1.3269383 1.4744002 4.1208782 -2.7688101 0 38100 -2.7688184 -2.7688184 -0.39667583 -0.2236678 -0.35487067 -0.61148903 -2.7688184 0 38200 -2.7688187 -2.7688187 -0.019914388 -0.038047133 -0.025288075 0.003592044 -2.7688187 0 38300 -2.7688187 -2.7688187 0.0016928271 -0.0020287394 -0.0055137259 0.012620947 -2.7688187 0 38400 -2.7688187 -2.7688187 8.309467e-06 0.00011671441 -0.00013278905 4.1003046e-05 -2.7688187 0 38472 -2.7688187 -2.7688187 1.2807288e-05 4.888928e-05 -1.1556444e-06 -9.3117697e-06 -2.7688187 0 Loop time of 1.1657 on 1 procs for 425 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76881007019 -2.76881865525 -2.76881865525 Force two-norm initial, final = 0.00652878 7.07463e-08 Force max component initial, final = 0.00570832 6.77313e-08 Final line search alpha, max atom move = 1 6.77313e-08 Iterations, force evaluations = 425 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1077 | 1.1077 | 1.1077 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012556 | 0.012556 | 0.012556 | 0.0 | 1.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.04 Other | | 0.04491 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38472 -2.7686291 -2.7686291 0.47637776 -0.66428476 0.46704644 1.6263716 -2.7686291 0 38500 -2.7686303 -2.7686303 9.0288714e-05 -0.096510815 0.076455067 0.020326614 -2.7686303 0 38600 -2.7686304 -2.7686304 0.0066606666 0.0095328504 0.01478212 -0.0043329707 -2.7686304 0 38700 -2.7686304 -2.7686304 0.00037129844 0.00018226438 0.00052334127 0.00040828967 -2.7686304 0 38800 -2.7686304 -2.7686304 7.3364049e-06 3.1422659e-06 9.3867261e-06 9.4802228e-06 -2.7686304 0 38827 -2.7686304 -2.7686304 -1.16268e-09 8.8865178e-09 -3.6883718e-08 2.450916e-08 -2.7686304 0 Loop time of 0.76409 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 = -2.76862906332 -2.76863039185 -2.76863039185 Force two-norm initial, final = 0.00259145 2.91292e-09 Force max component initial, final = 0.00225309 5.76987e-10 Final line search alpha, max atom move = 0.5 2.88494e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72309 | 0.72309 | 0.72309 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010376 | 0.010376 | 0.010376 | 0.0 | 1.36 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.05 Other | | 0.0302 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 38827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38827 -2.7686895 -2.7686895 -0.28874613 0.23912131 -0.28752223 -0.81783746 -2.7686895 0 38900 -2.7686899 -2.7686899 -0.029159466 -0.012564642 -0.06154912 -0.013364638 -2.7686899 0 39000 -2.7686899 -2.7686899 0.023751606 0.019012917 0.022405559 0.029836341 -2.7686899 0 39100 -2.7686899 -2.7686899 -0.0019738401 -0.00027304126 0.00092885792 -0.0065773369 -2.7686899 0 39200 -2.7686899 -2.7686899 0.0055794278 0.0063866673 0.002695579 0.0076560371 -2.7686899 0 39300 -2.7686899 -2.7686899 3.0158815e-05 -0.00022703589 -1.3663616e-05 0.00033117595 -2.7686899 0 39334 -2.7686899 -2.7686899 -5.3391652e-06 4.6282111e-05 1.3472887e-05 -7.5772494e-05 -2.7686899 0 Loop time of 1.37921 on 1 procs for 507 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7686895454 -2.76868992089 -2.76868992089 Force two-norm initial, final = 0.00128921 1.32825e-07 Force max component initial, final = 0.00113302 1.04975e-07 Final line search alpha, max atom move = 1 1.04975e-07 Iterations, force evaluations = 507 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 1.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.04 Other | | 0.05956 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39334 -2.7689933 -2.7689933 -1.0251838 1.1233113 -1.0292292 -3.1696337 -2.7689933 0 39400 -2.7689988 -2.7689988 0.0091890419 0.20037368 0.20956442 -0.38237097 -2.7689988 0 39500 -2.768999 -2.768999 0.0078708085 -0.012099232 0.010142619 0.025569039 -2.768999 0 39600 -2.768999 -2.768999 -0.0033912286 -0.002444721 -0.0034114524 -0.0043175123 -2.768999 0 39700 -2.768999 -2.768999 0.0089316923 0.0068343121 0.010332131 0.0096286334 -2.768999 0 39800 -2.768999 -2.768999 0.00099415782 0.00068556576 0.0014243427 0.00087256496 -2.768999 0 39900 -2.768999 -2.768999 0.00010223642 0.00012415688 0.00012749306 5.505932e-05 -2.768999 0 39922 -2.768999 -2.768999 0.0001229544 0.00032123371 0.00016644249 -0.00011881299 -2.768999 0 Loop time of 1.44894 on 1 procs for 588 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76899332307 -2.76899901884 -2.76899901884 Force two-norm initial, final = 0.00502708 5.30323e-07 Force max component initial, final = 0.0043911 4.44972e-07 Final line search alpha, max atom move = 1 4.44972e-07 Iterations, force evaluations = 588 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 1.05 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.04 Other | | 0.07998 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 39922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39922 -2.7695436 -2.7695436 -1.5310518 2.1605332 -1.8117876 -4.9419008 -2.7695436 0 40000 -2.7695579 -2.7695579 -0.52347086 -0.56962069 -0.55719344 -0.44359845 -2.7695579 0 40100 -2.7695583 -2.7695583 -0.010571678 -0.030090397 -0.025660092 0.024035456 -2.7695583 0 40200 -2.7695583 -2.7695583 0.0023879295 -0.0030318604 -0.0020010291 0.012196678 -2.7695583 0 40300 -2.7695583 -2.7695583 0.00010061843 0.0001753926 7.8950822e-05 4.7511852e-05 -2.7695583 0 40339 -2.7695583 -2.7695583 1.6115441e-05 5.3969408e-05 -4.5912875e-05 4.0289789e-05 -2.7695583 0 Loop time of 0.967857 on 1 procs for 417 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76954364446 -2.76955834871 -2.76955834871 Force two-norm initial, final = 0.00814543 1.80501e-07 Force max component initial, final = 0.00684571 7.47473e-08 Final line search alpha, max atom move = 1 7.47473e-08 Iterations, force evaluations = 417 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90716 | 0.90716 | 0.90716 | 0.0 | 93.73 Neigh | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.08 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 1.18 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.05 Other | | 0.04791 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 40339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40339 -2.7703062 -2.7703062 -2.7784758 2.3476363 -3.3260762 -7.3569875 -2.7703062 0 40400 -2.7703352 -2.7703352 -0.23767864 -0.054519387 -0.77954763 0.12103109 -2.7703352 0 40500 -2.7703362 -2.7703362 0.021197494 0.0086254267 0.028690319 0.026276735 -2.7703362 0 40600 -2.7703363 -2.7703363 -0.0051247485 -0.010202791 0.035337156 -0.04050861 -2.7703363 0 40700 -2.7703363 -2.7703363 0.0017242084 0.0026627863 0.0046288249 -0.0021189859 -2.7703363 0 40800 -2.7703363 -2.7703363 0.00055612787 0.0027151725 -0.00074800215 -0.00029878676 -2.7703363 0 40900 -2.7703363 -2.7703363 -0.00058695635 -0.00061648412 -0.0012953548 0.00015096983 -2.7703363 0 41000 -2.7703363 -2.7703363 0.0016086541 0.0013189798 0.0016174805 0.001889502 -2.7703363 0 41078 -2.7703363 -2.7703363 4.9580634e-07 8.9454901e-06 -7.1173639e-05 6.3715568e-05 -2.7703363 0 Loop time of 1.73471 on 1 procs for 739 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77030619777 -2.77033626766 -2.77033626766 Force two-norm initial, final = 0.0119896 1.5227e-07 Force max component initial, final = 0.0101901 9.85691e-08 Final line search alpha, max atom move = 0.5 4.92846e-08 Iterations, force evaluations = 739 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6505 | 1.6505 | 1.6505 | 0.0 | 95.15 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 1.13 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.06295 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41078 -2.7712217 -2.7712217 -3.2605897 2.8087462 -3.9625481 -8.6279671 -2.7712217 0 41100 -2.771259 -2.771259 0.75242846 1.8250892 0.49374076 -0.061544621 -2.771259 0 41200 -2.771265 -2.771265 -0.22341151 -0.33598655 -0.2627361 -0.071511873 -2.771265 0 41300 -2.7712652 -2.7712652 0.014990729 0.017697681 0.013273466 0.01400104 -2.7712652 0 41400 -2.7712652 -2.7712652 -0.013637408 -0.0063165594 -0.021593609 -0.013002055 -2.7712652 0 41500 -2.7712652 -2.7712652 2.6890235e-05 -0.00013189914 1.801225e-05 0.00019455759 -2.7712652 0 41600 -2.7712652 -2.7712652 -4.5825491e-05 8.1634138e-05 -0.00020724152 -1.1869087e-05 -2.7712652 0 41700 -2.7712652 -2.7712652 -3.8064249e-05 -0.00010604417 0.00017246878 -0.00018061735 -2.7712652 0 41720 -2.7712652 -2.7712652 -8.7888153e-05 -0.00022129394 6.4413422e-06 -4.8811864e-05 -2.7712652 0 Loop time of 1.38549 on 1 procs for 642 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77122172205 -2.77126521787 -2.77126521787 Force two-norm initial, final = 0.0141162 3.23098e-07 Force max component initial, final = 0.0119483 3.06352e-07 Final line search alpha, max atom move = 1 3.06352e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3122 | 1.3122 | 1.3122 | 0.0 | 94.71 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 1.25 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Other | | 0.05428 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 41720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41720 -2.7722018 -2.7722018 -3.3992462 3.5480319 -4.7597373 -8.9860332 -2.7722018 0 41800 -2.7722474 -2.7722474 0.22287585 0.56211434 0.046681056 0.059832166 -2.7722474 0 41900 -2.7722481 -2.7722481 0.023017148 0.0085556287 0.013106661 0.047389155 -2.7722481 0 42000 -2.7722482 -2.7722482 -0.0097780198 -0.04981918 -0.0074769785 0.027962099 -2.7722482 0 42100 -2.7722482 -2.7722482 0.00020449063 0.0022746507 0.0038320902 -0.0054932691 -2.7722482 0 42200 -2.7722482 -2.7722482 -0.0029557078 -0.0047835648 -0.0066705229 0.0025869641 -2.7722482 0 42300 -2.7722482 -2.7722482 0.00097290422 0.0010938285 0.0012947075 0.00053017665 -2.7722482 0 42400 -2.7722482 -2.7722482 -0.00066303809 -0.00055733161 -0.00052362891 -0.00090815376 -2.7722482 0 42424 -2.7722482 -2.7722482 1.2521462e-05 2.6339571e-05 2.15051e-05 -1.0280284e-05 -2.7722482 0 Loop time of 2.64627 on 1 procs for 704 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77220177777 -2.77224816465 -2.77224816465 Force two-norm initial, final = 0.0153191 8.16228e-08 Force max component initial, final = 0.0124412 3.64529e-08 Final line search alpha, max atom move = 0.5 1.82265e-08 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.513 | 2.513 | 2.513 | 0.0 | 94.96 Neigh | 0.0031722 | 0.0031722 | 0.0031722 | 0.0 | 0.12 Comm | 0.036504 | 0.036504 | 0.036504 | 0.0 | 1.38 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.03 Other | | 0.0926 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 42424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42424 -2.773066 -2.773066 -2.9523283 4.3610008 -5.391272 -7.8267135 -2.773066 0 42500 -2.7731013 -2.7731013 -0.1400965 0.053451901 -0.22547194 -0.24826945 -2.7731013 0 42600 -2.7731021 -2.7731021 -0.050665094 -0.051993472 -0.010952352 -0.089049459 -2.7731021 0 42700 -2.7731022 -2.7731022 0.016307199 0.0001420177 -0.022167985 0.070947564 -2.7731022 0 42800 -2.7731022 -2.7731022 -6.8537944e-06 0.00098243211 0.00068053287 -0.0016835264 -2.7731022 0 42900 -2.7731022 -2.7731022 -1.9273819e-05 -0.0036185721 0.00027919691 0.0032815537 -2.7731022 0 43000 -2.7731022 -2.7731022 1.2355023e-05 1.7482452e-05 2.5752714e-05 -6.1700972e-06 -2.7731022 0 43100 -2.7731022 -2.7731022 -5.8518415e-08 -9.8409631e-08 -1.2091244e-07 4.3766823e-08 -2.7731022 0 43135 -2.7731022 -2.7731022 -6.308543e-10 3.0847337e-09 -5.96057e-08 5.4628403e-08 -2.7731022 0 Loop time of 1.84893 on 1 procs for 711 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77306603515 -2.77310217242 -2.77310217242 Force two-norm initial, final = 0.0147987 1.67111e-10 Force max component initial, final = 0.0108337 8.2505e-11 Final line search alpha, max atom move = 0.5 4.12525e-11 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7615 | 1.7615 | 1.7615 | 0.0 | 95.27 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.12 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 1.08 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Other | | 0.06424 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43135 -2.7735866 -2.7735866 -1.9105242 4.674333 -5.7342974 -4.6716082 -2.7735866 0 43200 -2.7736002 -2.7736002 -0.075973135 -0.022063263 0.15572375 -0.36157989 -2.7736002 0 43300 -2.7736006 -2.7736006 -0.0076350254 -0.039588434 -0.052629536 0.069312894 -2.7736006 0 43400 -2.7736006 -2.7736006 0.0016146822 0.011284963 0.00091794587 -0.0073588619 -2.7736006 0 43500 -2.7736006 -2.7736006 -5.7054472e-05 0.0023709026 0.00018021564 -0.0027222817 -2.7736006 0 43600 -2.7736006 -2.7736006 0.0050539695 0.0062389231 0.0068926662 0.0020303193 -2.7736006 0 43700 -2.7736006 -2.7736006 0.00042371185 0.00026096952 0.00019476513 0.00081540088 -2.7736006 0 43787 -2.7736006 -2.7736006 6.7873346e-07 1.7295489e-06 1.8536932e-05 -1.823028e-05 -2.7736006 0 Loop time of 2.06271 on 1 procs for 652 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77358660152 -2.77360062368 -2.77360062368 Force two-norm initial, final = 0.0122498 4.08056e-08 Force max component initial, final = 0.00793592 2.56568e-08 Final line search alpha, max atom move = 1 2.56568e-08 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9598 | 1.9598 | 1.9598 | 0.0 | 95.01 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.04 Comm | 0.029751 | 0.029751 | 0.029751 | 0.0 | 1.44 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.04 Other | | 0.07144 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 43787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43787 -2.7734886 -2.7734886 0.39942033 5.7882195 -5.6374572 1.0474988 -2.7734886 0 43800 -2.7734912 -2.7734912 -0.21047817 -0.16218972 -0.24254893 -0.22669587 -2.7734912 0 43900 -2.7734913 -2.7734913 0.011148381 -0.025425853 0.016781685 0.042089312 -2.7734913 0 44000 -2.7734913 -2.7734913 0.0054572014 0.0055449684 0.003697835 0.0071288007 -2.7734913 0 44100 -2.7734913 -2.7734913 0.0009352894 0.0019064783 0.00044155646 0.00045783345 -2.7734913 0 44146 -2.7734913 -2.7734913 -3.1526284e-07 1.1093381e-06 -3.0674276e-06 1.0123009e-06 -2.7734913 0 Loop time of 1.13649 on 1 procs for 359 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77348864062 -2.77349131717 -2.77349131717 Force two-norm initial, final = 0.011282 2.64766e-07 Force max component initial, final = 0.00800961 6.78857e-08 Final line search alpha, max atom move = 0.5 3.39429e-08 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0804 | 1.0804 | 1.0804 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 1.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.04 Other | | 0.03292 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 44146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44146 -2.7725723 -2.7725723 3.4335832 6.149777 -4.676028 8.8270006 -2.7725723 0 44200 -2.7726121 -2.7726121 -0.35828297 -0.69525027 0.68882648 -1.0684251 -2.7726121 0 44300 -2.7726141 -2.7726141 -0.14279275 -0.21328685 -0.06727531 -0.14781611 -2.7726141 0 44400 -2.7726142 -2.7726142 -0.028090313 -0.023766051 -0.036857409 -0.02364748 -2.7726142 0 44500 -2.7726142 -2.7726142 3.3463966e-05 3.0175015e-05 5.9261131e-05 1.0955752e-05 -2.7726142 0 44600 -2.7726142 -2.7726142 -0.0035066723 -0.003174371 -0.014975617 0.0076299711 -2.7726142 0 44700 -2.7726142 -2.7726142 -0.00023458982 -0.0001949088 -0.00027385091 -0.00023500975 -2.7726142 0 44800 -2.7726142 -2.7726142 -8.6817031e-06 -1.5140415e-05 5.3018417e-06 -1.6206536e-05 -2.7726142 0 44853 -2.7726142 -2.7726142 1.122714e-09 -5.1365504e-09 -4.940449e-08 5.7909183e-08 -2.7726142 0 Loop time of 2.26462 on 1 procs for 707 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77257233194 -2.77261417592 -2.77261417592 Force two-norm initial, final = 0.0166081 1.28166e-09 Force max component initial, final = 0.0122149 2.64279e-10 Final line search alpha, max atom move = 0.5 1.3214e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1365 | 2.1365 | 2.1365 | 0.0 | 94.34 Neigh | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.05 Comm | 0.020191 | 0.020191 | 0.020191 | 0.0 | 0.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.1057 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44853 -2.7708569 -2.7708569 6.3958786 5.7580941 -3.653919 17.083461 -2.7708569 0 44900 -2.7709922 -2.7709922 -0.11923593 0.66858559 0.60771905 -1.6340124 -2.7709922 0 45000 -2.770999 -2.770999 -0.17636033 -0.096819757 -0.086250417 -0.34601082 -2.770999 0 45100 -2.7709993 -2.7709993 -0.040443504 -0.042646235 -0.03990661 -0.038777667 -2.7709993 0 45200 -2.7709993 -2.7709993 -0.046703045 -0.093365478 -0.090158206 0.043414548 -2.7709993 0 45300 -2.7709993 -2.7709993 0.0028475988 0.0089944168 0.037937848 -0.038389468 -2.7709993 0 45400 -2.7709993 -2.7709993 0.0014616601 0.00079230535 0.0017189403 0.0018737346 -2.7709993 0 45500 -2.7709993 -2.7709993 -3.6538708e-06 -1.3401243e-06 -1.1047717e-05 1.4262288e-06 -2.7709993 0 45538 -2.7709993 -2.7709993 -4.4071005e-06 3.2240274e-06 -8.4189574e-06 -8.0263714e-06 -2.7709993 0 Loop time of 2.33756 on 1 procs for 685 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77085686038 -2.7709993426 -2.7709993426 Force two-norm initial, final = 0.0263397 1.67844e-08 Force max component initial, final = 0.023645 1.16588e-08 Final line search alpha, max atom move = 1 1.16588e-08 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2082 | 2.2082 | 2.2082 | 0.0 | 94.47 Neigh | 0.0025787 | 0.0025787 | 0.0025787 | 0.0 | 0.11 Comm | 0.019528 | 0.019528 | 0.019528 | 0.0 | 0.84 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.04 Other | | 0.1062 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45538 -2.7686114 -2.7686114 8.8599683 5.175856 -2.8457028 24.249752 -2.7686114 0 45600 -2.7688707 -2.7688707 0.22318888 0.27848561 -0.17243212 0.56351315 -2.7688707 0 45700 -2.768875 -2.768875 -0.0054431478 0.020483752 -0.14178956 0.10497636 -2.768875 0 45800 -2.7688751 -2.7688751 -0.065119296 -0.035891112 -0.15560723 -0.0038595434 -2.7688751 0 45900 -2.7688752 -2.7688752 -0.020172423 -0.024139652 -0.018015928 -0.018361689 -2.7688752 0 46000 -2.7688752 -2.7688752 -6.9782381e-05 -0.00044178309 0.001052854 -0.00082041805 -2.7688752 0 46100 -2.7688752 -2.7688752 -0.00016436442 -0.00041689952 -0.0002018676 0.00012567386 -2.7688752 0 46200 -2.7688752 -2.7688752 7.9256586e-06 7.2001562e-06 6.7544893e-06 9.8223303e-06 -2.7688752 0 46248 -2.7688752 -2.7688752 -8.6136128e-07 3.8842134e-07 -3.8560904e-06 8.8358524e-07 -2.7688752 0 Loop time of 3.11058 on 1 procs for 710 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76861136576 -2.76887515508 -2.76887515508 Force two-norm initial, final = 0.0357974 5.9158e-09 Force max component initial, final = 0.0335761 5.34241e-09 Final line search alpha, max atom move = 0.5 2.67121e-09 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9672 | 2.9672 | 2.9672 | 0.0 | 95.39 Neigh | 0.0025628 | 0.0025628 | 0.0025628 | 0.0 | 0.08 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 0.66 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.03 Other | | 0.1193 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 46248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46248 -2.7661751 -2.7661751 10.061719 3.3857268 -1.4236027 28.223032 -2.7661751 0 46300 -2.7665112 -2.7665112 -0.53581547 -0.82887797 -0.25852891 -0.52003954 -2.7665112 0 46400 -2.7665162 -2.7665162 0.0040176166 0.010726735 0.0091994356 -0.0078733207 -2.7665162 0 46500 -2.7665163 -2.7665163 0.00094646199 0.0091847401 0.0046664174 -0.011011772 -2.7665163 0 46576 -2.7665163 -2.7665163 0.0001934866 0.00029497581 0.00059462555 -0.00030914158 -2.7665163 0 Loop time of 0.946468 on 1 procs for 328 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76617510739 -2.76651628106 -2.76651628106 Force two-norm initial, final = 0.0408597 1.09e-06 Force max component initial, final = 0.0390978 8.24247e-07 Final line search alpha, max atom move = 1 8.24247e-07 Iterations, force evaluations = 328 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89851 | 0.89851 | 0.89851 | 0.0 | 94.93 Neigh | 0.0041487 | 0.0041487 | 0.0041487 | 0.0 | 0.44 Comm | 0.010316 | 0.010316 | 0.010316 | 0.0 | 1.09 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.04 Other | | 0.03303 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 46576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46576 -2.7637956 -2.7637956 9.9049841 1.6529459 -0.87732061 28.939327 -2.7637956 0 46600 -2.7641232 -2.7641232 0.33908738 0.41222991 0.48703542 0.11799681 -2.7641232 0 46700 -2.7641527 -2.7641527 0.38158534 0.25712902 0.085283767 0.80234323 -2.7641527 0 46800 -2.7641532 -2.7641532 -0.023692652 -0.059373672 -0.056628034 0.044923749 -2.7641532 0 46900 -2.7641533 -2.7641533 -0.032896743 -0.039504919 -0.019321466 -0.039863843 -2.7641533 0 47000 -2.7641533 -2.7641533 -0.0018332911 -0.0070013423 0.0047042803 -0.0032028112 -2.7641533 0 47096 -2.7641533 -2.7641533 -6.4050329e-06 2.5465117e-05 -1.0957212e-05 -3.3723004e-05 -2.7641533 0 Loop time of 1.54223 on 1 procs for 520 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76379559139 -2.76415331436 -2.76415331436 Force two-norm initial, final = 0.0416623 8.36958e-08 Force max component initial, final = 0.0401145 4.67421e-08 Final line search alpha, max atom move = 1 4.67421e-08 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 94.97 Neigh | 0.004668 | 0.004668 | 0.004668 | 0.0 | 0.30 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 1.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.05466 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 47096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47096 -2.7616184 -2.7616184 8.6830785 -0.41168179 -0.95938843 27.420306 -2.7616184 0 47100 -2.7617109 -2.7617109 -21.097913 -33.842641 -36.64856 7.1974608 -2.7617109 0 47200 -2.7619338 -2.7619338 0.39353852 0.073468074 0.34613059 0.7610169 -2.7619338 0 47300 -2.7619365 -2.7619365 0.06782751 0.24252117 -0.023699178 -0.015339462 -2.7619365 0 47400 -2.7619367 -2.7619367 0.069225403 0.015389841 0.18161282 0.01067355 -2.7619367 0 47500 -2.7619367 -2.7619367 0.0048111195 -0.013413474 0.010700982 0.017145851 -2.7619367 0 47600 -2.7619367 -2.7619367 0.0014871722 -0.010465289 0.0062137505 0.0087130549 -2.7619367 0 47700 -2.7619367 -2.7619367 0.00047502457 -0.00021162868 0.00065731852 0.00097938388 -2.7619367 0 47800 -2.7619367 -2.7619367 -5.5179535e-06 -8.6942545e-05 0.00028055336 -0.00021016467 -2.7619367 0 47803 -2.7619367 -2.7619367 1.3899965e-06 1.7629922e-06 4.6201746e-07 1.9449799e-06 -2.7619367 0 Loop time of 1.72904 on 1 procs for 707 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76161841718 -2.76193672257 -2.76193672257 Force two-norm initial, final = 0.0394392 4.21034e-08 Force max component initial, final = 0.0380337 9.07965e-09 Final line search alpha, max atom move = 0.5 4.53982e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6465 | 1.6465 | 1.6465 | 0.0 | 95.23 Neigh | 0.0035763 | 0.0035763 | 0.0035763 | 0.0 | 0.21 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 1.09 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.04 Other | | 0.05926 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 47803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47803 -2.7596862 -2.7596862 8.3527197 -0.057705246 -0.49455309 25.610417 -2.7596862 0 47900 -2.7599509 -2.7599509 0.027602679 -0.61706671 0.80019319 -0.10031844 -2.7599509 0 48000 -2.7599591 -2.7599591 0.49318041 0.29364418 0.4974414 0.68845567 -2.7599591 0 48100 -2.7599613 -2.7599613 0.2409257 0.26224801 0.26860007 0.19192901 -2.7599613 0 48200 -2.7599615 -2.7599615 0.020950514 0.01512272 0.035924545 0.011804278 -2.7599615 0 48300 -2.7599615 -2.7599615 5.6801021e-05 0.0070775789 -0.00071944916 -0.0061877267 -2.7599615 0 48400 -2.7599615 -2.7599615 -6.0853396e-05 -5.4098006e-05 -6.0968096e-05 -6.7494087e-05 -2.7599615 0 48500 -2.7599615 -2.7599615 -2.717392e-07 -2.295452e-06 -1.7818638e-07 1.6584208e-06 -2.7599615 0 48510 -2.7599615 -2.7599615 1.7356255e-08 3.3861508e-08 1.2176319e-08 6.0309378e-09 -2.7599615 0 Loop time of 1.76478 on 1 procs for 707 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75968621062 -2.75996154747 -2.75996154747 Force two-norm initial, final = 0.0368007 8.86177e-10 Force max component initial, final = 0.0355443 1.84285e-10 Final line search alpha, max atom move = 0.5 9.21424e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.68 | 1.68 | 1.68 | 0.0 | 95.19 Neigh | 0.0033448 | 0.0033448 | 0.0033448 | 0.0 | 0.19 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 1.11 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.05 Other | | 0.06087 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48510 -2.7580167 -2.7580167 7.1429233 -0.99565481 -0.33879546 22.76322 -2.7580167 0 48600 -2.7582335 -2.7582335 0.24977085 -0.085913494 0.47509166 0.36013438 -2.7582335 0 48700 -2.7582339 -2.7582339 -0.014590896 0.063672177 -0.10930914 0.0018642798 -2.7582339 0 48800 -2.758234 -2.758234 -0.011969349 -0.012752416 -0.016419602 -0.0067360282 -2.758234 0 48900 -2.758234 -2.758234 8.2825305e-06 -7.9928502e-05 -0.00010483968 0.00020961578 -2.758234 0 49000 -2.758234 -2.758234 0.0004366117 0.00052821088 0.00030545528 0.00047616893 -2.758234 0 49039 -2.758234 -2.758234 -5.1715756e-05 -8.1140687e-05 -7.1087944e-05 -2.9186368e-06 -2.758234 0 Loop time of 1.35629 on 1 procs for 529 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75801671548 -2.75823396128 -2.75823396128 Force two-norm initial, final = 0.0327269 1.55822e-07 Force max component initial, final = 0.0316119 1.12751e-07 Final line search alpha, max atom move = 1 1.12751e-07 Iterations, force evaluations = 529 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 93.24 Neigh | 0.0023541 | 0.0023541 | 0.0023541 | 0.0 | 0.17 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 1.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.04 Other | | 0.0749 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49039 -2.7565859 -2.7565859 6.4483234 -0.89904888 -0.059365143 20.303384 -2.7565859 0 49100 -2.7567526 -2.7567526 -1.1705515 -0.89957784 -1.0319095 -1.5801673 -2.7567526 0 49200 -2.7567556 -2.7567556 0.02274455 -0.0013073016 0.016455325 0.053085628 -2.7567556 0 49300 -2.7567556 -2.7567556 0.00063378276 0.00072722437 0.0048134556 -0.0036393317 -2.7567556 0 49392 -2.7567556 -2.7567556 -7.538622e-06 1.6612998e-05 2.0997883e-05 -6.0226747e-05 -2.7567556 0 Loop time of 0.804156 on 1 procs for 353 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75658585887 -2.75675563941 -2.75675563941 Force two-norm initial, final = 0.0291471 1.73434e-07 Force max component initial, final = 0.0282107 8.36819e-08 Final line search alpha, max atom move = 0.5 4.18409e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74498 | 0.74498 | 0.74498 | 0.0 | 92.64 Neigh | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 0.35 Comm | 0.0094686 | 0.0094686 | 0.0094686 | 0.0 | 1.18 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.05 Other | | 0.04648 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 49392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49392 -2.7553958 -2.7553958 5.3959396 -0.99340294 -0.0069048186 17.188126 -2.7553958 0 49400 -2.7554791 -2.7554791 -4.671551 -4.6378186 -5.853533 -3.5233013 -2.7554791 0 49500 -2.7555185 -2.7555185 -0.21473731 -0.10516316 -0.28972797 -0.2493208 -2.7555185 0 49600 -2.7555186 -2.7555186 -0.0038706524 -0.0071891387 -0.0071790094 0.002756191 -2.7555186 0 49700 -2.7555186 -2.7555186 -0.0027543825 -0.0021146441 0.00062365217 -0.0067721554 -2.7555186 0 49800 -2.7555186 -2.7555186 -0.0016347633 -0.0017566023 -0.0021238637 -0.0010238239 -2.7555186 0 49900 -2.7555186 -2.7555186 0.00011705021 -2.4075117e-05 -2.8712266e-05 0.000403938 -2.7555186 0 49995 -2.7555186 -2.7555186 -1.6820703e-05 -9.8413542e-06 -7.3639597e-06 -3.3256794e-05 -2.7555186 0 Loop time of 1.35986 on 1 procs for 603 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75539580357 -2.75551860084 -2.75551860084 Force two-norm initial, final = 0.0246843 5.20864e-08 Force max component initial, final = 0.0238939 4.62315e-08 Final line search alpha, max atom move = 1 4.62315e-08 Iterations, force evaluations = 603 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 92.68 Neigh | 0.002933 | 0.002933 | 0.002933 | 0.0 | 0.22 Comm | 0.016235 | 0.016235 | 0.016235 | 0.0 | 1.19 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.05 Other | | 0.07954 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 49995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49995 -2.7544268 -2.7544268 4.3892979 -0.96369794 0.016280377 14.115311 -2.7544268 0 50000 -2.7544812 -2.7544812 -5.3309266 -2.7740456 -1.8581729 -11.360561 -2.7544812 0 50100 -2.7545078 -2.7545078 -0.40625973 -0.11941342 -1.0278482 -0.071517593 -2.7545078 0 50200 -2.7545103 -2.7545103 0.033487433 -0.24575511 0.30974124 0.036476168 -2.7545103 0 50300 -2.7545105 -2.7545105 0.0013904707 0.043048999 -0.03809156 -0.00078602699 -2.7545105 0 50400 -2.7545106 -2.7545106 -0.021034553 0.003664149 -0.031262712 -0.035505097 -2.7545106 0 50500 -2.7545106 -2.7545106 0.0027486363 0.0097011204 0.00015336393 -0.0016085754 -2.7545106 0 50600 -2.7545106 -2.7545106 0.009994227 0.0086177887 0.010433553 0.010931339 -2.7545106 0 50689 -2.7545106 -2.7545106 0.00022140728 0.00032326455 -0.00019075551 0.00053171281 -2.7545106 0 Loop time of 1.75939 on 1 procs for 694 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75442677304 -2.75451057793 -2.75451057793 Force two-norm initial, final = 0.0202799 9.82648e-07 Force max component initial, final = 0.0196306 7.39472e-07 Final line search alpha, max atom move = 1 7.39472e-07 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6629 | 1.6629 | 1.6629 | 0.0 | 94.51 Neigh | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.11 Comm | 0.032741 | 0.032741 | 0.032741 | 0.0 | 1.86 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.04 Other | | 0.06092 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50689 -2.7536652 -2.7536652 3.4384507 -0.847967 0.022374782 11.140944 -2.7536652 0 50700 -2.7537073 -2.7537073 -0.22309403 -0.13470385 -0.33508905 -0.19948918 -2.7537073 0 50800 -2.7537181 -2.7537181 -0.0166382 0.073907746 -0.068318082 -0.055504263 -2.7537181 0 50900 -2.7537182 -2.7537182 -0.0021613595 0.0017998247 -0.0085225974 0.00023869442 -2.7537182 0 51000 -2.7537182 -2.7537182 -0.0015139286 -0.0022834268 -0.0018598357 -0.00039852335 -2.7537182 0 51100 -2.7537182 -2.7537182 -0.0001365373 0.00012299472 1.8941084e-05 -0.00055154772 -2.7537182 0 51200 -2.7537182 -2.7537182 -2.176647e-05 3.7432825e-05 2.8975104e-05 -0.00013170734 -2.7537182 0 51300 -2.7537182 -2.7537182 -3.044298e-05 1.6122278e-05 1.166098e-05 -0.0001191122 -2.7537182 0 51398 -2.7537182 -2.7537182 -2.7017325e-06 -2.5726641e-07 -5.290054e-06 -2.5578772e-06 -2.7537182 0 Loop time of 1.6351 on 1 procs for 709 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75366523963 -2.75371816738 -2.75371816738 Force two-norm initial, final = 0.0160127 1.11632e-08 Force max component initial, final = 0.0154996 7.36159e-09 Final line search alpha, max atom move = 0.5 3.68079e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5401 | 1.5401 | 1.5401 | 0.0 | 94.19 Neigh | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.12 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 1.16 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.04 Other | | 0.07326 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51398 -2.7530995 -2.7530995 2.5417542 -0.67642943 0.019242691 8.2824495 -2.7530995 0 51400 -2.7531013 -2.7531013 0.2616391 0.98425303 0.90720786 -1.1065436 -2.7531013 0 51500 -2.7531287 -2.7531287 -0.20499263 -0.18262372 -0.64077413 0.20841996 -2.7531287 0 51600 -2.7531292 -2.7531292 0.00039485937 -0.020855074 0.001652624 0.020387028 -2.7531292 0 51700 -2.7531292 -2.7531292 -0.0014325568 -0.0050697929 0.0051624076 -0.004390285 -2.7531292 0 51800 -2.7531292 -2.7531292 -0.0024280038 -0.0029995294 -0.0025467579 -0.0017377241 -2.7531292 0 51900 -2.7531292 -2.7531292 -0.00010731199 -0.00011280128 -0.00016969962 -3.9435056e-05 -2.7531292 0 51958 -2.7531292 -2.7531292 4.8736617e-06 7.5084455e-06 7.5156448e-07 6.360975e-06 -2.7531292 0 Loop time of 1.2319 on 1 procs for 560 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 = -2.75309945987 -2.75312916209 -2.75312916209 Force two-norm initial, final = 0.0119079 1.37601e-08 Force max component initial, final = 0.0115261 1.04514e-08 Final line search alpha, max atom move = 1 1.04514e-08 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 94.58 Neigh | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.16 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 1.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.04851 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51958 -2.7527202 -2.7527202 1.6937607 -0.47007244 0.010685267 5.5406692 -2.7527202 0 52000 -2.7527331 -2.7527331 0.3368647 -0.23281996 0.48933626 0.7540778 -2.7527331 0 52100 -2.7527337 -2.7527337 0.0078742918 0.014794673 0.0098725108 -0.0010443083 -2.7527337 0 52200 -2.7527337 -2.7527337 0.0052195506 -0.0037210019 0.009273423 0.010106231 -2.7527337 0 52300 -2.7527337 -2.7527337 0.0011469377 0.003639284 0.00046336518 -0.00066183609 -2.7527337 0 52400 -2.7527337 -2.7527337 -7.2226897e-05 -0.00028778854 0.00030630438 -0.00023519653 -2.7527337 0 52500 -2.7527337 -2.7527337 6.0083456e-06 1.5833269e-05 7.8019593e-06 -5.6101911e-06 -2.7527337 0 52527 -2.7527337 -2.7527337 1.922572e-07 7.2574814e-06 -5.816309e-06 -8.6440077e-07 -2.7527337 0 Loop time of 1.30073 on 1 procs for 569 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75272021225 -2.75273372204 -2.75273372204 Force two-norm initial, final = 0.00796733 1.30331e-08 Force max component initial, final = 0.00771225 1.01035e-08 Final line search alpha, max atom move = 1 1.01035e-08 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2317 | 1.2317 | 1.2317 | 0.0 | 94.69 Neigh | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.10 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 1.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.05 Other | | 0.05099 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 52527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52527 -2.7525212 -2.7525212 0.88578538 -0.24600229 -0.00056746881 2.9039259 -2.7525212 0 52600 -2.7525249 -2.7525249 0.036878818 0.066217132 0.022234338 0.022184984 -2.7525249 0 52700 -2.7525249 -2.7525249 0.0043174867 0.0081194262 -0.0054850572 0.010318091 -2.7525249 0 52800 -2.7525249 -2.7525249 -0.0046618964 -0.0037963133 -0.008910987 -0.0012783887 -2.7525249 0 52900 -2.7525249 -2.7525249 0.00065968014 0.00027422775 0.0010846998 0.00062011283 -2.7525249 0 52968 -2.7525249 -2.7525249 2.3744155e-05 0.00035489243 -0.00020243073 -8.1229235e-05 -2.7525249 0 Loop time of 0.951405 on 1 procs for 441 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75252115248 -2.75252492749 -2.75252492749 Force two-norm initial, final = 0.00417553 6.57202e-07 Force max component initial, final = 0.00404268 4.94103e-07 Final line search alpha, max atom move = 1 4.94103e-07 Iterations, force evaluations = 441 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90256 | 0.90256 | 0.90256 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011481 | 0.011481 | 0.011481 | 0.0 | 1.21 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.05 Other | | 0.03685 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 52968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52968 -2.752499 -2.752499 0.10866431 -0.017126231 -0.013145593 0.35626475 -2.752499 0 53000 -2.752499 -2.752499 -0.013246416 -0.0085808625 -0.022224091 -0.0089342947 -2.752499 0 53100 -2.752499 -2.752499 -0.002027063 -0.00081547269 -0.0044433454 -0.0008223709 -2.752499 0 53200 -2.752499 -2.752499 -1.3762323e-05 -4.4276289e-06 -3.9537646e-05 2.6783068e-06 -2.752499 0 53262 -2.752499 -2.752499 -1.3028445e-07 -3.2443678e-06 1.1328135e-06 1.7207009e-06 -2.752499 0 Loop time of 0.873809 on 1 procs for 294 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75249896133 -2.75249901929 -2.75249901929 Force two-norm initial, final = 0.000511413 5.37373e-09 Force max component initial, final = 0.000496011 4.51703e-09 Final line search alpha, max atom move = 1 4.51703e-09 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82626 | 0.82626 | 0.82626 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083015 | 0.0083015 | 0.0083015 | 0.0 | 0.95 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.04 Other | | 0.03881 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53262 -2.7526534 -2.7526534 -0.64686949 0.20436986 -0.025411995 -2.1195663 -2.7526534 0 53300 -2.7526553 -2.7526553 0.045888176 0.10691051 0.018942861 0.011811161 -2.7526553 0 53400 -2.7526555 -2.7526555 -0.015263827 -0.011092009 -0.027224976 -0.0074744943 -2.7526555 0 53500 -2.7526555 -2.7526555 0.0039725714 0.00590549 0.004648873 0.0013633513 -2.7526555 0 53600 -2.7526555 -2.7526555 -0.00080373766 -0.001339248 -0.00093988933 -0.00013207569 -2.7526555 0 53617 -2.7526555 -2.7526555 -6.3284261e-08 3.4544207e-07 -1.8193594e-06 1.2840646e-06 -2.7526555 0 Loop time of 0.798641 on 1 procs for 355 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 = -2.75265340074 -2.75265548673 -2.75265548673 Force two-norm initial, final = 0.00305087 1.58281e-07 Force max component initial, final = 0.002951 3.26967e-08 Final line search alpha, max atom move = 0.5 1.63484e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75596 | 0.75596 | 0.75596 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098698 | 0.0098698 | 0.0098698 | 0.0 | 1.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.05 Other | | 0.03229 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 53617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53617 -2.7529873 -2.7529873 -1.3894865 0.40941326 -0.03704244 -4.5408303 -2.7529873 0 53700 -2.7529969 -2.7529969 0.10346197 0.33171712 0.038298458 -0.059629683 -2.7529969 0 53800 -2.7529971 -2.7529971 0.0038056281 -0.0068937196 0.0037553766 0.014555227 -2.7529971 0 53900 -2.7529971 -2.7529971 0.0040167741 0.016004078 0.00022455467 -0.0041783107 -2.7529971 0 54000 -2.7529971 -2.7529971 0.00025422584 0.00063899373 0.0022053219 -0.0020816382 -2.7529971 0 54100 -2.7529971 -2.7529971 -0.00073216036 -0.00084159028 -0.0012696453 -8.5245529e-05 -2.7529971 0 54200 -2.7529971 -2.7529971 4.5322299e-05 -8.2140688e-05 3.859299e-05 0.00017951459 -2.7529971 0 54300 -2.7529971 -2.7529971 2.6530722e-06 4.620072e-06 6.0720384e-06 -2.7328937e-06 -2.7529971 0 54321 -2.7529971 -2.7529971 4.3088869e-07 1.6090271e-07 1.729486e-08 1.1144685e-06 -2.7529971 0 Loop time of 2.0613 on 1 procs for 704 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75298731487 -2.75299707501 -2.75299707501 Force two-norm initial, final = 0.00653234 3.59471e-09 Force max component initial, final = 0.00632167 1.55154e-09 Final line search alpha, max atom move = 0.5 7.7577e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9808 | 1.9808 | 1.9808 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 0.91 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.04 Other | | 0.06073 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 54321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54321 -2.7535066 -2.7535066 -2.1271897 0.58748905 -0.046663758 -6.9223945 -2.7535066 0 54400 -2.7535285 -2.7535285 0.0024783921 0.3759954 -0.025263113 -0.34329711 -2.7535285 0 54500 -2.7535296 -2.7535296 -0.19528641 -0.29010158 -0.00210172 -0.29365593 -2.7535296 0 54600 -2.7535297 -2.7535297 -0.041403796 -0.066956185 -0.022090588 -0.035164615 -2.7535297 0 54700 -2.7535297 -2.7535297 -0.0070928262 -0.011454537 -0.014830493 0.0050065516 -2.7535297 0 54800 -2.7535297 -2.7535297 -0.003289334 0.00042272758 0.0052075175 -0.015498247 -2.7535297 0 54900 -2.7535297 -2.7535297 0.0043916958 0.0043444899 0.0034605662 0.0053700312 -2.7535297 0 54994 -2.7535297 -2.7535297 6.5966966e-07 2.9843191e-05 6.4804974e-05 -9.2669156e-05 -2.7535297 0 Loop time of 1.62588 on 1 procs for 673 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75350658439 -2.75352972029 -2.75352972029 Force two-norm initial, final = 0.00995446 1.63883e-07 Force max component initial, final = 0.009636 1.28995e-07 Final line search alpha, max atom move = 1 1.28995e-07 Iterations, force evaluations = 673 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5419 | 1.5419 | 1.5419 | 0.0 | 94.84 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Comm | 0.019191 | 0.019191 | 0.019191 | 0.0 | 1.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.05 Other | | 0.06312 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 54994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54994 -2.75422 -2.75422 -2.866724 0.72747269 -0.052433988 -9.2752108 -2.75422 0 55000 -2.7542484 -2.7542484 -0.29028326 -0.17737188 -0.55442328 -0.13905463 -2.7542484 0 55100 -2.7542622 -2.7542622 0.14958925 0.13578164 0.27832757 0.034658542 -2.7542622 0 55200 -2.7542623 -2.7542623 -0.00093691849 -0.0023413134 0.013636181 -0.014105623 -2.7542623 0 55300 -2.7542624 -2.7542624 -0.006529841 0.01305193 -0.004485604 -0.028155849 -2.7542624 0 55400 -2.7542624 -2.7542624 0.00040184477 0.00066329887 5.1639711e-05 0.00049059572 -2.7542624 0 55500 -2.7542624 -2.7542624 1.7185799e-06 -0.00012932268 0.00033862876 -0.00020415034 -2.7542624 0 55600 -2.7542624 -2.7542624 -4.2354761e-06 -3.8756323e-06 -1.635245e-05 7.5216539e-06 -2.7542624 0 55698 -2.7542624 -2.7542624 -5.1695654e-08 -1.7516176e-07 1.0479105e-07 -8.4716254e-08 -2.7542624 0 Loop time of 2.2284 on 1 procs for 704 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75421996077 -2.75426236008 -2.75426236008 Force two-norm initial, final = 0.0133321 3.54898e-10 Force max component initial, final = 0.0129086 2.43706e-10 Final line search alpha, max atom move = 0.5 1.21853e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0886 | 2.0886 | 2.0886 | 0.0 | 93.72 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Comm | 0.031969 | 0.031969 | 0.031969 | 0.0 | 1.43 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.1061 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 55698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55698 -2.7551387 -2.7551387 -3.612875 0.81606921 -0.051614077 -11.60308 -2.7551387 0 55700 -2.7551424 -2.7551424 -1.3799351 -1.9622816 -1.9264807 -0.25104304 -2.7551424 0 55800 -2.7552056 -2.7552056 0.72588198 0.44207692 0.99732363 0.7382454 -2.7552056 0 55900 -2.7552065 -2.7552065 0.00933879 -0.017105729 0.019917892 0.025204207 -2.7552065 0 56000 -2.7552065 -2.7552065 -0.0097996343 -0.049115921 -0.010039686 0.029756704 -2.7552065 0 56100 -2.7552065 -2.7552065 -0.0012942994 -0.00085887849 -0.0013880724 -0.0016359473 -2.7552065 0 56200 -2.7552065 -2.7552065 -0.00072430916 -0.0020709176 -0.00045095276 0.00034894292 -2.7552065 0 56300 -2.7552065 -2.7552065 1.3945081e-05 6.554029e-05 -0.00013035749 0.00010665245 -2.7552065 0 56400 -2.7552065 -2.7552065 7.6549211e-06 1.7791437e-06 6.3361285e-06 1.4849491e-05 -2.7552065 0 56500 -2.7552065 -2.7552065 -2.0278467e-06 1.6153714e-06 -3.275705e-06 -4.4232066e-06 -2.7552065 0 56600 -2.7552065 -2.7552065 1.9467814e-06 1.6752191e-06 1.3553233e-06 2.809802e-06 -2.7552065 0 56700 -2.7552065 -2.7552065 -7.0210724e-08 -8.774328e-08 -7.3777238e-08 -4.9111653e-08 -2.7552065 0 56800 -2.7552065 -2.7552065 1.1400892e-09 4.5553315e-10 1.97076e-09 9.9397447e-10 -2.7552065 0 56805 -2.7552065 -2.7552065 -3.1668672e-10 -2.2014387e-09 -1.2843141e-09 2.5356926e-09 -2.7552065 0 Loop time of 3.39765 on 1 procs for 1107 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75513870061 -2.75520648743 -2.75520648743 Force two-norm initial, final = 0.0166705 5.05476e-12 Force max component initial, final = 0.016144 3.52803e-12 Final line search alpha, max atom move = 1 3.52803e-12 Iterations, force evaluations = 1107 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1598 | 3.1598 | 3.1598 | 0.0 | 93.00 Neigh | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.02 Comm | 0.058866 | 0.058866 | 0.058866 | 0.0 | 1.73 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.04 Other | | 0.1766 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 56805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56805 -2.7562782 -2.7562782 -4.0165061 1.3112654 0.006995574 -13.367779 -2.7562782 0 56900 -2.756372 -2.756372 -0.44222207 -0.53281469 -1.0584483 0.26459679 -2.756372 0 57000 -2.7563745 -2.7563745 0.068855951 -0.16155646 0.13293218 0.23519213 -2.7563745 0 57100 -2.756375 -2.756375 0.068411136 0.047092663 0.15516342 0.0029773274 -2.756375 0 57200 -2.7563752 -2.7563752 0.0074219922 -0.030789426 -0.015207222 0.068262624 -2.7563752 0 57300 -2.7563752 -2.7563752 0.00039399299 0.0031025334 -0.0055757774 0.0036552229 -2.7563752 0 57400 -2.7563752 -2.7563752 -0.0018793846 0.0069035646 -0.010979933 -0.0015617851 -2.7563752 0 57500 -2.7563752 -2.7563752 -0.0011045775 0.0015377424 -0.003003911 -0.0018475638 -2.7563752 0 57516 -2.7563752 -2.7563752 -3.8729728e-07 2.5899818e-05 -9.0280415e-05 6.3218705e-05 -2.7563752 0 Loop time of 1.88871 on 1 procs for 711 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75627823039 -2.7563751927 -2.7563751927 Force two-norm initial, final = 0.0192836 2.20964e-07 Force max component initial, final = 0.018593 1.25524e-07 Final line search alpha, max atom move = 0.5 6.2762e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7808 | 1.7808 | 1.7808 | 0.0 | 94.29 Neigh | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.06 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 1.12 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.08456 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 57516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57516 -2.7576642 -2.7576642 -4.4451564 1.7182613 0.074567203 -15.128298 -2.7576642 0 57600 -2.7577908 -2.7577908 0.083895113 0.92595806 0.28160087 -0.95587359 -2.7577908 0 57700 -2.7577925 -2.7577925 0.0366392 0.025850836 -0.092410764 0.17647753 -2.7577925 0 57800 -2.7577926 -2.7577926 -0.023529069 -0.054153341 0.00019698552 -0.016630852 -2.7577926 0 57900 -2.7577926 -2.7577926 0.0069691745 0.048308837 -0.0029490514 -0.024452262 -2.7577926 0 58000 -2.7577927 -2.7577927 -0.0027513543 -0.0085136893 0.010056055 -0.009796429 -2.7577927 0 58047 -2.7577927 -2.7577927 0.00010502482 2.676329e-05 0.00025703083 3.1280332e-05 -2.7577927 0 Loop time of 1.3918 on 1 procs for 531 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75766417939 -2.75779265173 -2.75779265173 Force two-norm initial, final = 0.0218882 4.34197e-07 Force max component initial, final = 0.0210331 3.57224e-07 Final line search alpha, max atom move = 1 3.57224e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 94.13 Neigh | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.14 Comm | 0.030846 | 0.030846 | 0.030846 | 0.0 | 2.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.05 Other | | 0.04807 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58047 -2.7592827 -2.7592827 -5.877982 0.5469054 0.050556565 -18.231408 -2.7592827 0 58100 -2.7594568 -2.7594568 0.9545987 1.6902483 1.6114491 -0.43790128 -2.7594568 0 58200 -2.7594622 -2.7594622 0.066936224 0.1164688 0.086425173 -0.0020853001 -2.7594622 0 58300 -2.7594623 -2.7594623 0.032452309 0.064686704 0.038454803 -0.0057845805 -2.7594623 0 58400 -2.7594623 -2.7594623 -0.0012876327 0.026851984 -0.044566207 0.013851325 -2.7594623 0 58500 -2.7594623 -2.7594623 0.00085873218 -0.00076208373 0.0001770933 0.003161187 -2.7594623 0 58600 -2.7594623 -2.7594623 -0.0017518473 -0.0022515635 -0.0028515337 -0.0001524447 -2.7594623 0 58700 -2.7594623 -2.7594623 -3.1553664e-05 1.0839532e-05 -1.3907012e-05 -9.1593511e-05 -2.7594623 0 58800 -2.7594623 -2.7594623 -2.3420513e-06 1.9533974e-05 -2.2115558e-05 -4.4445692e-06 -2.7594623 0 58848 -2.7594623 -2.7594623 -2.1267425e-06 -4.9118247e-06 -1.3127232e-06 -1.5567969e-07 -2.7594623 0 Loop time of 1.73162 on 1 procs for 801 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75928272703 -2.75946233118 -2.75946233118 Force two-norm initial, final = 0.026155 8.98703e-09 Force max component initial, final = 0.0253366 6.82193e-09 Final line search alpha, max atom move = 1 6.82193e-09 Iterations, force evaluations = 801 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6429 | 1.6429 | 1.6429 | 0.0 | 94.87 Neigh | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.09 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 1.20 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.05 Other | | 0.06526 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58848 -2.7611604 -2.7611604 -7.3034422 -0.79786642 0.078983735 -21.191444 -2.7611604 0 58900 -2.7613885 -2.7613885 -0.27460138 -0.29216107 -0.41738305 -0.11426001 -2.7613885 0 59000 -2.7613946 -2.7613946 0.12476744 0.14711329 0.02191197 0.20527704 -2.7613946 0 59100 -2.7613961 -2.7613961 -0.047686423 -0.17872519 -0.075696696 0.11136261 -2.7613961 0 59200 -2.7613966 -2.7613966 0.046492479 0.33161768 -0.064988332 -0.12715191 -2.7613966 0 59300 -2.7613971 -2.7613971 -0.072221298 -0.094333599 -0.055462257 -0.066868037 -2.7613971 0 59400 -2.7613971 -2.7613971 0.02308549 0.018494058 0.022679948 0.028082465 -2.7613971 0 59500 -2.7613971 -2.7613971 -0.0060496992 -0.01364541 -0.00092062733 -0.0035830602 -2.7613971 0 59600 -2.7613971 -2.7613971 0.00033727936 0.00056772203 -0.0001695234 0.00061363944 -2.7613971 0 59700 -2.7613971 -2.7613971 0.00011151672 -8.9107765e-05 0.00078998002 -0.00036632211 -2.7613971 0 59800 -2.7613971 -2.7613971 -0.00026318666 -0.00038388414 -0.00034749951 -5.8176333e-05 -2.7613971 0 59900 -2.7613971 -2.7613971 6.8330731e-06 9.6034148e-06 -1.8507345e-06 1.2746539e-05 -2.7613971 0 59910 -2.7613971 -2.7613971 -8.494017e-09 -1.2196103e-08 8.104273e-10 -1.4096376e-08 -2.7613971 0 Loop time of 3.79295 on 1 procs for 1062 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76116035085 -2.76139714539 -2.76139714539 Force two-norm initial, final = 0.0303506 1.58272e-09 Force max component initial, final = 0.0294345 3.52403e-10 Final line search alpha, max atom move = 0.5 1.76202e-10 Iterations, force evaluations = 1062 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5688 | 3.5688 | 3.5688 | 0.0 | 94.09 Neigh | 0.002583 | 0.002583 | 0.002583 | 0.0 | 0.07 Comm | 0.061679 | 0.061679 | 0.061679 | 0.0 | 1.63 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.04 Other | | 0.1583 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 59910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59910 -2.7633267 -2.7633267 -7.2948281 -0.52900127 0.48549673 -21.84098 -2.7633267 0 60000 -2.7635945 -2.7635945 0.093192862 0.14442038 0.061132628 0.074025573 -2.7635945 0 60100 -2.7635952 -2.7635952 0.14137922 0.18795898 0.11329912 0.12287955 -2.7635952 0 60200 -2.7635953 -2.7635953 0.0055677066 0.0054611241 0.0036925561 0.0075494397 -2.7635953 0 60300 -2.7635953 -2.7635953 0.00037506386 0.0011736735 0.00040715695 -0.00045563888 -2.7635953 0 60400 -2.7635953 -2.7635953 8.9032524e-05 8.1891225e-05 4.4768652e-05 0.0001404377 -2.7635953 0 60453 -2.7635953 -2.7635953 -3.1528599e-05 -2.6277856e-05 -3.5127069e-05 -3.3180871e-05 -2.7635953 0 Loop time of 1.54124 on 1 procs for 543 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76332668332 -2.76359527218 -2.76359527218 Force two-norm initial, final = 0.0313537 7.6961e-08 Force max component initial, final = 0.0303175 4.87316e-08 Final line search alpha, max atom move = 1 4.87316e-08 Iterations, force evaluations = 543 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 95.07 Neigh | 0.0038691 | 0.0038691 | 0.0038691 | 0.0 | 0.25 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 1.11 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.05422 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 60453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60453 -2.7656762 -2.7656762 -7.5509356 -0.8069451 0.76572381 -22.611586 -2.7656762 0 60500 -2.7659622 -2.7659622 0.17369784 -0.92075395 1.8209433 -0.37909586 -2.7659622 0 60600 -2.7659705 -2.7659705 -0.13670035 -0.24723839 -0.27135583 0.10849316 -2.7659705 0 60700 -2.7659705 -2.7659705 0.093606246 0.11094012 0.11252772 0.057350899 -2.7659705 0 60800 -2.7659706 -2.7659706 -0.00054392332 -0.00055208519 -0.00054644221 -0.00053324257 -2.7659706 0 60845 -2.7659706 -2.7659706 5.4264334e-07 5.5448819e-06 -2.2583435e-06 -1.6586084e-06 -2.7659706 0 Loop time of 1.05968 on 1 procs for 392 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76567622636 -2.76597055371 -2.76597055371 Force two-norm initial, final = 0.0324966 1.3127e-07 Force max component initial, final = 0.0313673 2.43538e-08 Final line search alpha, max atom move = 0.5 1.21769e-08 Iterations, force evaluations = 392 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99193 | 0.99193 | 0.99193 | 0.0 | 93.61 Neigh | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 0.30 Comm | 0.024466 | 0.024466 | 0.024466 | 0.0 | 2.31 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.05 Other | | 0.03956 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 60845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60845 -2.768086 -2.768086 -7.7586097 -2.157202 1.2153275 -22.333955 -2.768086 0 60900 -2.768367 -2.768367 -0.18115531 1.0890815 0.13605534 -1.7686028 -2.768367 0 61000 -2.7683777 -2.7683777 0.16269605 -0.087030035 0.015253757 0.55986442 -2.7683777 0 61100 -2.7683785 -2.7683785 0.079721126 0.026412569 0.016683221 0.19606759 -2.7683785 0 61200 -2.7683787 -2.7683787 0.025793779 0.021776962 0.052214471 0.0033899022 -2.7683787 0 61300 -2.7683788 -2.7683788 -0.034545547 -0.031261491 -0.014425796 -0.057949354 -2.7683788 0 61400 -2.7683788 -2.7683788 -0.00114872 -0.0010907142 -0.00011896415 -0.0022364818 -2.7683788 0 61500 -2.7683788 -2.7683788 -0.0001785969 -0.00010439392 -0.00017533042 -0.00025606635 -2.7683788 0 61548 -2.7683788 -2.7683788 2.6605179e-05 0.00017127024 0.00016726266 -0.00025871737 -2.7683788 0 Loop time of 2.01511 on 1 procs for 703 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76808603763 -2.76837879804 -2.76837879804 Force two-norm initial, final = 0.0322643 5.14389e-07 Force max component initial, final = 0.0309628 3.58711e-07 Final line search alpha, max atom move = 1 3.58711e-07 Iterations, force evaluations = 703 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9021 | 1.9021 | 1.9021 | 0.0 | 94.39 Neigh | 0.0028489 | 0.0028489 | 0.0028489 | 0.0 | 0.14 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 1.08 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.08734 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 61548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61548 -2.7703654 -2.7703654 -7.202742 -3.2980516 2.0081067 -20.318281 -2.7703654 0 61600 -2.7705875 -2.7705875 1.2976452 0.33433515 1.472077 2.0865234 -2.7705875 0 61700 -2.77061 -2.77061 -0.33405278 -1.0922146 -0.24728241 0.33733869 -2.77061 0 61800 -2.7706145 -2.7706145 -0.10370641 -0.22089422 0.15831607 -0.24854107 -2.7706145 0 61900 -2.7706151 -2.7706151 0.30671188 0.35750753 0.34184314 0.22078498 -2.7706151 0 62000 -2.7706154 -2.7706154 -0.025034068 -0.020964417 -0.032770147 -0.021367639 -2.7706154 0 62100 -2.7706154 -2.7706154 0.00033707509 0.0011583951 0.00085468596 -0.0010018558 -2.7706154 0 62163 -2.7706154 -2.7706154 -2.3268522e-06 2.8223837e-05 -1.0796163e-05 -2.4408231e-05 -2.7706154 0 Loop time of 1.66042 on 1 procs for 615 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77036537838 -2.77061536682 -2.77061536682 Force two-norm initial, final = 0.0296916 6.83364e-08 Force max component initial, final = 0.0281513 3.908e-08 Final line search alpha, max atom move = 1 3.908e-08 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5725 | 1.5725 | 1.5725 | 0.0 | 94.70 Neigh | 0.003325 | 0.003325 | 0.003325 | 0.0 | 0.20 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 1.18 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.06408 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 62163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62163 -2.7722565 -2.7722565 -6.0660951 -4.6098075 2.7468089 -16.335287 -2.7722565 0 62200 -2.7723962 -2.7723962 -0.38302938 -0.26835474 1.1608567 -2.0415902 -2.7723962 0 62300 -2.7724117 -2.7724117 0.38481628 -0.071492393 1.080034 0.14590725 -2.7724117 0 62400 -2.7724139 -2.7724139 -0.037441109 -0.14029591 0.030651434 -0.0026788545 -2.7724139 0 62500 -2.772414 -2.772414 0.032690066 -0.0075048017 0.0013747448 0.10420026 -2.772414 0 62600 -2.7724141 -2.7724141 -0.050821144 -0.022878895 -0.033721795 -0.095862741 -2.7724141 0 62700 -2.7724141 -2.7724141 0.0015289672 0.0076902159 0.012387868 -0.015491183 -2.7724141 0 62800 -2.7724141 -2.7724141 0.000153474 0.00016369643 0.0001449656 0.00015175996 -2.7724141 0 62900 -2.7724141 -2.7724141 -6.9650735e-05 2.5001435e-05 -7.0461889e-05 -0.00016349175 -2.7724141 0 62922 -2.7724141 -2.7724141 -1.8974963e-05 -1.9410431e-05 -1.0060231e-07 -3.7413855e-05 -2.7724141 0 Loop time of 2.60504 on 1 procs for 759 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77225646821 -2.77241407414 -2.77241407414 Force two-norm initial, final = 0.0246433 6.10912e-08 Force max component initial, final = 0.0226201 5.18138e-08 Final line search alpha, max atom move = 1 5.18138e-08 Iterations, force evaluations = 759 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5032 | 2.5032 | 2.5032 | 0.0 | 96.09 Neigh | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.07 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 0.89 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.03 Other | | 0.07559 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62922 -2.7734591 -2.7734591 -3.7246726 -5.3835411 4.3096464 -10.100123 -2.7734591 0 63000 -2.7735165 -2.7735165 0.44795224 -0.23392975 0.91042056 0.66736592 -2.7735165 0 63100 -2.773519 -2.773519 0.062660967 -0.10180877 0.067691312 0.22210036 -2.773519 0 63200 -2.7735192 -2.7735192 -2.1467114e-05 -0.032202937 -0.01996224 0.052100775 -2.7735192 0 63300 -2.7735193 -2.7735193 -0.014806384 -0.019506625 -0.01812284 -0.0067896852 -2.7735193 0 63400 -2.7735193 -2.7735193 0.015104174 0.010066852 0.020989386 0.014256283 -2.7735193 0 63500 -2.7735193 -2.7735193 -0.0099878028 -0.0084910972 -0.0079215233 -0.013550788 -2.7735193 0 63600 -2.7735193 -2.7735193 0.0044138103 0.0056742903 0.00057259987 0.0069945408 -2.7735193 0 63700 -2.7735193 -2.7735193 0.00062803956 0.0017562215 0.00054075841 -0.00041286119 -2.7735193 0 63800 -2.7735193 -2.7735193 -3.3925607e-06 -2.5653087e-06 -5.1722023e-06 -2.4401713e-06 -2.7735193 0 63900 -2.7735193 -2.7735193 1.5912965e-07 1.5040606e-07 2.2150233e-08 3.0483264e-07 -2.7735193 0 63982 -2.7735193 -2.7735193 -1.3618733e-09 -1.5715469e-09 -1.1757892e-09 -1.3382839e-09 -2.7735193 0 Loop time of 3.4105 on 1 procs for 1060 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77345908027 -2.77351926062 -2.77351926062 Force two-norm initial, final = 0.0173903 4.91837e-12 Force max component initial, final = 0.0139802 2.17511e-12 Final line search alpha, max atom move = 0.5 1.08755e-12 Iterations, force evaluations = 1060 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2315 | 3.2315 | 3.2315 | 0.0 | 94.75 Neigh | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.06 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 0.85 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.04 Other | | 0.1464 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 63982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63982 -2.7738325 -2.7738325 -1.2916609 -5.8934867 5.0422056 -3.0237014 -2.7738325 0 64000 -2.7738389 -2.7738389 -0.0040168122 -0.46422674 0.056372952 0.39580335 -2.7738389 0 64100 -2.7738395 -2.7738395 -0.027248187 -0.025041994 -0.020867609 -0.035834957 -2.7738395 0 64200 -2.7738395 -2.7738395 0.00019106665 0.00079590046 -3.4023228e-06 -0.00021929818 -2.7738395 0 64300 -2.7738395 -2.7738395 2.41294e-07 -9.0150485e-06 2.9660892e-06 6.7728413e-06 -2.7738395 0 64337 -2.7738395 -2.7738395 2.4494426e-09 3.5362791e-07 -4.3219253e-07 8.5912949e-08 -2.7738395 0 Loop time of 1.11284 on 1 procs for 355 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77383246513 -2.77383950236 -2.77383950236 Force two-norm initial, final = 0.0115825 4.18644e-09 Force max component initial, final = 0.00815561 7.08822e-10 Final line search alpha, max atom move = 0.5 3.54411e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026133 | 0.026133 | 0.026133 | 0.0 | 2.35 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.04 Other | | 0.0322 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 64337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64337 -2.77349 -2.77349 1.4185587 0.3517339 0.54606494 3.3578773 -2.77349 0 64400 -2.7734958 -2.7734958 -0.075853413 -0.10018962 -0.31434437 0.18697375 -2.7734958 0 64500 -2.7734961 -2.7734961 0.0084984161 -0.014254255 -0.039576109 0.079325613 -2.7734961 0 64600 -2.7734961 -2.7734961 0.0049479189 -0.0028636657 0.0030174985 0.014689924 -2.7734961 0 64700 -2.7734961 -2.7734961 -0.002603686 -0.0011832553 -0.005537144 -0.0010906589 -2.7734961 0 64713 -2.7734961 -2.7734961 1.0784549e-05 0.00022344417 0.00043613385 -0.00062722437 -2.7734961 0 Loop time of 0.913553 on 1 procs for 376 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77349003358 -2.77349610011 -2.77349610011 Force two-norm initial, final = 0.00491804 1.23763e-06 Force max component initial, final = 0.00464639 8.67895e-07 Final line search alpha, max atom move = 1 8.67895e-07 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87038 | 0.87038 | 0.87038 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 1.13 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.05 Other | | 0.03233 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64713 -2.7730502 -2.7730502 1.5746625 -5.0099058 5.478666 4.2552273 -2.7730502 0 64800 -2.7730613 -2.7730613 0.30607638 0.24603729 0.3703582 0.30183366 -2.7730613 0 64900 -2.7730615 -2.7730615 0.006930568 0.001620454 -0.0025485502 0.0217198 -2.7730615 0 65000 -2.7730615 -2.7730615 -0.0046131563 -0.0049917916 -0.0096894011 0.00084172379 -2.7730615 0 65100 -2.7730615 -2.7730615 -0.00086037568 -0.0010658288 -0.0013727548 -0.0001425434 -2.7730615 0 65139 -2.7730615 -2.7730615 -3.0406636e-05 -3.2648939e-05 6.8068116e-05 -0.00012663908 -2.7730615 0 Loop time of 0.952144 on 1 procs for 426 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 = -2.77305024445 -2.77306149758 -2.77306149758 Force two-norm initial, final = 0.0119618 2.60085e-07 Force max component initial, final = 0.00758161 1.75243e-07 Final line search alpha, max atom move = 1 1.75243e-07 Iterations, force evaluations = 426 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90323 | 0.90323 | 0.90323 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 1.21 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.03683 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 65139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65139 -2.7721916 -2.7721916 3.1140927 -4.801872 5.8094316 8.3347184 -2.7721916 0 65200 -2.7722266 -2.7722266 -0.47907886 -0.23018764 -0.10309301 -1.1039559 -2.7722266 0 65300 -2.7722285 -2.7722285 -0.038294841 0.087133364 -0.25199357 0.049975682 -2.7722285 0 65400 -2.7722286 -2.7722286 0.003140711 -0.012495062 0.028106741 -0.0061895463 -2.7722286 0 65500 -2.7722286 -2.7722286 0.0077914376 0.013667089 0.002914069 0.0067931551 -2.7722286 0 65600 -2.7722286 -2.7722286 -6.7032981e-06 -0.00050434996 -0.0016853339 0.002169574 -2.7722286 0 65700 -2.7722286 -2.7722286 5.2479464e-05 -0.00031546632 0.00022010031 0.00025280441 -2.7722286 0 65800 -2.7722286 -2.7722286 8.1834837e-05 0.00012667169 0.00010180006 1.7032763e-05 -2.7722286 0 65900 -2.7722286 -2.7722286 2.6887207e-05 5.0662291e-05 -2.0764902e-05 5.0764233e-05 -2.7722286 0 66000 -2.7722286 -2.7722286 1.1129719e-05 1.7762298e-05 8.9535561e-06 6.6733023e-06 -2.7722286 0 66095 -2.7722286 -2.7722286 -1.4047749e-06 -4.2594292e-06 -1.1007011e-06 1.1458057e-06 -2.7722286 0 Loop time of 2.93522 on 1 procs for 956 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77219155109 -2.7722285776 -2.7722285776 Force two-norm initial, final = 0.0158986 6.45308e-09 Force max component initial, final = 0.011535 5.89739e-09 Final line search alpha, max atom move = 1 5.89739e-09 Iterations, force evaluations = 956 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7493 | 2.7493 | 2.7493 | 0.0 | 93.67 Neigh | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.06 Comm | 0.055118 | 0.055118 | 0.055118 | 0.0 | 1.88 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.04 Other | | 0.1278 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 66095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66095 -2.7711774 -2.7711774 3.782009 -4.0212986 5.2932876 10.074038 -2.7711774 0 66100 -2.7712099 -2.7712099 -4.533256 -7.6712703 3.5316268 -9.4601246 -2.7712099 0 66200 -2.7712279 -2.7712279 0.017439881 0.23910377 -0.21275257 0.025968435 -2.7712279 0 66300 -2.7712291 -2.7712291 -0.050354312 -0.13785637 -0.10219566 0.088989091 -2.7712291 0 66400 -2.7712291 -2.7712291 0.0047892832 0.010534644 0.0099458358 -0.0061126302 -2.7712291 0 66500 -2.7712291 -2.7712291 -0.0070118383 -0.0050556603 -0.0077816711 -0.0081981835 -2.7712291 0 66600 -2.7712291 -2.7712291 -0.0010596106 0.0002260909 -0.0012866437 -0.0021182789 -2.7712291 0 66700 -2.7712291 -2.7712291 7.8389815e-05 0.00052025842 -4.3055587e-05 -0.00024203339 -2.7712291 0 66800 -2.7712291 -2.7712291 -7.3777675e-09 1.6866686e-08 -4.0625057e-08 1.6250685e-09 -2.7712291 0 66806 -2.7712291 -2.7712291 8.8887587e-09 2.9156033e-06 -4.8148916e-06 1.9259545e-06 -2.7712291 0 Loop time of 1.89746 on 1 procs for 711 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77117741391 -2.77122913648 -2.77122913648 Force two-norm initial, final = 0.017171 8.82299e-09 Force max component initial, final = 0.0139447 6.66555e-09 Final line search alpha, max atom move = 0.5 3.33277e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7976 | 1.7976 | 1.7976 | 0.0 | 94.74 Neigh | 0.0019605 | 0.0019605 | 0.0019605 | 0.0 | 0.10 Comm | 0.019519 | 0.019519 | 0.019519 | 0.0 | 1.03 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.07735 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66806 -2.7701932 -2.7701932 3.7468069 -3.2046101 4.4813248 9.9637062 -2.7701932 0 66900 -2.7702423 -2.7702423 0.18853808 -0.072438335 0.21220486 0.42584772 -2.7702423 0 67000 -2.7702428 -2.7702428 0.046769694 0.10191773 0.067504376 -0.029113024 -2.7702428 0 67100 -2.7702428 -2.7702428 0.034300887 0.026822935 -0.004823629 0.080903356 -2.7702428 0 67200 -2.7702428 -2.7702428 -0.0088087459 0.00021128218 -0.016135903 -0.010501617 -2.7702428 0 67300 -2.7702428 -2.7702428 -0.0015491413 -0.0012902584 -0.0018261102 -0.0015310553 -2.7702428 0 67400 -2.7702428 -2.7702428 -0.0024971926 -0.0039966545 -0.0011176303 -0.0023772929 -2.7702428 0 67500 -2.7702428 -2.7702428 -0.00039106978 -0.00045590192 -0.00034418566 -0.00037312176 -2.7702428 0 67600 -2.7702428 -2.7702428 2.9322593e-07 -3.3501551e-05 7.4378759e-05 -3.999753e-05 -2.7702428 0 67694 -2.7702428 -2.7702428 1.7577118e-05 3.7567661e-05 -9.1696854e-06 2.4333378e-05 -2.7702428 0 Loop time of 2.03998 on 1 procs for 888 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77019322022 -2.77024283314 -2.77024283314 Force two-norm initial, final = 0.0162364 6.48392e-08 Force max component initial, final = 0.0137951 5.20322e-08 Final line search alpha, max atom move = 1 5.20322e-08 Iterations, force evaluations = 888 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9381 | 1.9381 | 1.9381 | 0.0 | 95.00 Neigh | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.09 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 1.18 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.05 Other | | 0.07494 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67694 -2.7693467 -2.7693467 3.7853343 -2.4109603 3.537076 10.229887 -2.7693467 0 67700 -2.7693742 -2.7693742 0.74871318 0.81284563 3.3916967 -1.9584028 -2.7693742 0 67800 -2.7693888 -2.7693888 0.020664373 -0.012791859 0.00088793761 0.073897041 -2.7693888 0 67900 -2.7693888 -2.7693888 0.0010623255 0.0015297476 -0.011993272 0.013650501 -2.7693888 0 68000 -2.7693888 -2.7693888 -3.8848e-05 -2.2899146e-06 -0.00014757397 3.331988e-05 -2.7693888 0 68031 -2.7693888 -2.7693888 -8.6931745e-05 -9.6021552e-05 8.882886e-05 -0.00025360254 -2.7693888 0 Loop time of 0.79479 on 1 procs for 337 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7693466668 -2.76938879885 -2.76938879885 Force two-norm initial, final = 0.0157328 3.96364e-07 Force max component initial, final = 0.0141668 3.51183e-07 Final line search alpha, max atom move = 1 3.51183e-07 Iterations, force evaluations = 337 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75219 | 0.75219 | 0.75219 | 0.0 | 94.64 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.20 Comm | 0.0094609 | 0.0094609 | 0.0094609 | 0.0 | 1.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.06 Other | | 0.03099 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68031 -2.7687072 -2.7687072 2.2986084 -1.9623268 2.3535623 6.5045897 -2.7687072 0 68100 -2.7687278 -2.7687278 -0.061862742 -0.20996347 0.27230398 -0.24792873 -2.7687278 0 68200 -2.7687283 -2.7687283 -0.0010306909 0.10326729 -0.069222597 -0.037136768 -2.7687283 0 68300 -2.7687283 -2.7687283 0.017818596 0.039601356 0.02037193 -0.0065174982 -2.7687283 0 68400 -2.7687283 -2.7687283 0.015824903 0.0091012007 0.030326871 0.0080466362 -2.7687283 0 68500 -2.7687283 -2.7687283 -0.0076631558 -0.017265299 -0.012442866 0.0067186984 -2.7687283 0 68600 -2.7687283 -2.7687283 0.00086042482 0.010226353 -0.0034186713 -0.0042264072 -2.7687283 0 68700 -2.7687283 -2.7687283 0.00095020088 -0.0011604724 0.0030356429 0.00097543212 -2.7687283 0 68800 -2.7687283 -2.7687283 5.0195438e-05 -0.00010812106 0.00019120285 6.7504531e-05 -2.7687283 0 68815 -2.7687283 -2.7687283 1.5279645e-06 0.00022564154 -0.00024273682 2.1679177e-05 -2.7687283 0 Loop time of 1.82425 on 1 procs for 784 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76870719007 -2.76872832273 -2.76872832273 Force two-norm initial, final = 0.0102692 5.03146e-07 Force max component initial, final = 0.00900998 3.36273e-07 Final line search alpha, max atom move = 1 3.36273e-07 Iterations, force evaluations = 784 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6999 | 1.6999 | 1.6999 | 0.0 | 93.18 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.04 Comm | 0.036766 | 0.036766 | 0.036766 | 0.0 | 2.02 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.08581 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68815 -2.7682888 -2.7682888 1.5854294 -1.0052743 1.5687806 4.1927818 -2.7682888 0 68900 -2.7682976 -2.7682976 -0.0085042895 0.0039256714 -0.012443129 -0.016995411 -2.7682976 0 69000 -2.7682976 -2.7682976 -0.00080618581 -0.0017620915 -0.00052974825 -0.0001267177 -2.7682976 0 69100 -2.7682976 -2.7682976 -0.00044617316 -3.4008596e-05 -0.00056164631 -0.00074286456 -2.7682976 0 69186 -2.7682976 -2.7682976 0.00012494658 6.226037e-05 0.00018129008 0.00013128929 -2.7682976 0 Loop time of 1.00834 on 1 procs for 371 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76828882785 -2.76829762686 -2.76829762686 Force two-norm initial, final = 0.00655446 3.59821e-07 Force max component initial, final = 0.00580858 2.51177e-07 Final line search alpha, max atom move = 0.5 1.25589e-07 Iterations, force evaluations = 371 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9249 | 0.9249 | 0.9249 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052369 | 0.052369 | 0.052369 | 0.0 | 5.19 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.05 Other | | 0.03054 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69186 -2.7681077 -2.7681077 0.4688495 -0.631807 0.42713553 1.61122 -2.7681077 0 69200 -2.7681089 -2.7681089 -0.11861932 -0.059376875 -0.17030465 -0.12617645 -2.7681089 0 69300 -2.768109 -2.768109 -0.013157507 0.0027271277 -0.044230246 0.0020305972 -2.768109 0 69400 -2.768109 -2.768109 0.0042248533 -0.0010211714 0.0072206672 0.006475064 -2.768109 0 69500 -2.768109 -2.768109 0.00094804631 0.006106301 -0.00020521895 -0.0030569431 -2.768109 0 69600 -2.768109 -2.768109 -0.0051700801 -0.0055883952 -0.0045834032 -0.005338442 -2.768109 0 69700 -2.768109 -2.768109 -9.2779108e-05 -0.00015216729 -0.0001218189 -4.3511297e-06 -2.768109 0 69738 -2.768109 -2.768109 9.6207533e-05 4.8089356e-05 5.3703927e-05 0.00018682932 -2.768109 0 Loop time of 1.15611 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 = -2.76810772464 -2.76810901704 -2.76810901704 Force two-norm initial, final = 0.00254234 2.78009e-07 Force max component initial, final = 0.00223238 2.58852e-07 Final line search alpha, max atom move = 1 2.58852e-07 Iterations, force evaluations = 552 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 1.30 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.06 Other | | 0.04708 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 69738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69738 -2.7681744 -2.7681744 -0.12632348 0.49774085 -0.08325931 -0.79345198 -2.7681744 0 69800 -2.7681748 -2.7681748 0.092184928 0.066030141 0.091142944 0.1193817 -2.7681748 0 69900 -2.7681748 -2.7681748 -0.00071983144 -0.0014583094 -0.0013170271 0.00061584211 -2.7681748 0 70000 -2.7681748 -2.7681748 -0.00039651242 -0.00017609403 -0.00018637352 -0.00082706971 -2.7681748 0 70100 -2.7681748 -2.7681748 -1.3965208e-05 -2.6562502e-05 6.5930259e-07 -1.5992426e-05 -2.7681748 0 70200 -2.7681748 -2.7681748 -3.8980859e-06 -6.8199266e-06 1.7996165e-06 -6.6739477e-06 -2.7681748 0 70236 -2.7681748 -2.7681748 -4.3323341e-06 1.9320991e-05 -7.8298324e-06 -2.4488161e-05 -2.7681748 0 Loop time of 1.38738 on 1 procs for 498 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76817440307 -2.76817475854 -2.76817475854 Force two-norm initial, final = 0.00134189 4.72624e-08 Force max component initial, final = 0.00109938 3.39305e-08 Final line search alpha, max atom move = 1 3.39305e-08 Iterations, force evaluations = 498 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2828 | 1.2828 | 1.2828 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029435 | 0.029435 | 0.029435 | 0.0 | 2.12 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.04 Other | | 0.0745 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 70236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70236 -2.7684859 -2.7684859 -1.5741524 0.61899973 -1.5578379 -3.7836189 -2.7684859 0 70300 -2.7684926 -2.7684926 -0.026926781 -0.0055151666 -0.021780174 -0.053485001 -2.7684926 0 70400 -2.7684927 -2.7684927 -0.0038574029 -0.0092138719 -0.017608324 0.015249987 -2.7684927 0 70500 -2.7684927 -2.7684927 0.0014938892 0.0011901721 0.00107808 0.0022134153 -2.7684927 0 70518 -2.7684927 -2.7684927 0.00023355719 0.00030173189 0.00045503985 -5.6100169e-05 -2.7684927 0 Loop time of 0.702575 on 1 procs for 282 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76848590102 -2.76849267589 -2.76849267589 Force two-norm initial, final = 0.00588567 8.80868e-07 Force max component initial, final = 0.0052424 6.30426e-07 Final line search alpha, max atom move = 1 6.30426e-07 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66957 | 0.66957 | 0.66957 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075877 | 0.0075877 | 0.0075877 | 0.0 | 1.08 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.04 Other | | 0.02506 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70518 -2.7690431 -2.7690431 -1.5451391 2.1112636 -1.7099796 -5.0367013 -2.7690431 0 70600 -2.7690582 -2.7690582 0.0038873983 -0.0057221722 -0.0080692532 0.02545362 -2.7690582 0 70700 -2.7690582 -2.7690582 0.0019221286 0.0041465078 0.004423215 -0.0028033371 -2.7690582 0 70793 -2.7690582 -2.7690582 -1.8687002e-05 -1.8073943e-05 -1.826916e-05 -1.9717903e-05 -2.7690582 0 Loop time of 0.58548 on 1 procs for 275 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7690431439 -2.76905822125 -2.76905822125 Force two-norm initial, final = 0.00819672 5.60463e-08 Force max component initial, final = 0.00697788 2.73185e-08 Final line search alpha, max atom move = 1 2.73185e-08 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55335 | 0.55335 | 0.55335 | 0.0 | 94.51 Neigh | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.14 Comm | 0.0073352 | 0.0073352 | 0.0073352 | 0.0 | 1.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.05 Other | | 0.02361 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 70793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70793 -2.7698027 -2.7698027 -2.4286851 2.4672609 -2.7743681 -6.9789482 -2.7698027 0 70800 -2.7698229 -2.7698229 0.14129296 -0.068536497 0.0015928939 0.49082249 -2.7698229 0 70900 -2.7698314 -2.7698314 0.17217601 0.45875535 0.10059603 -0.042823347 -2.7698314 0 71000 -2.7698315 -2.7698315 0.054566839 0.078829979 0.006644443 0.078226095 -2.7698315 0 71100 -2.7698315 -2.7698315 0.0019205786 -0.013389652 0.0028630193 0.016288368 -2.7698315 0 71200 -2.7698315 -2.7698315 -0.00095886038 0.0041838248 -0.0023933192 -0.0046670868 -2.7698315 0 71300 -2.7698315 -2.7698315 3.4877904e-05 3.8126843e-05 4.6940322e-06 6.1812836e-05 -2.7698315 0 71317 -2.7698315 -2.7698315 8.2573363e-05 3.1852405e-05 0.00011732498 9.8542702e-05 -2.7698315 0 Loop time of 1.19473 on 1 procs for 524 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76980273811 -2.76983152559 -2.76983152559 Force two-norm initial, final = 0.011312 2.18221e-07 Force max component initial, final = 0.00966763 1.62505e-07 Final line search alpha, max atom move = 1 1.62505e-07 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 94.64 Neigh | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 0.17 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 1.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.05 Other | | 0.04643 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71317 -2.7707225 -2.7707225 -3.6414618 2.5180321 -4.1749494 -9.2674681 -2.7707225 0 71400 -2.7707664 -2.7707664 0.465868 0.26293338 0.64335296 0.49131765 -2.7707664 0 71500 -2.7707685 -2.7707685 0.01949307 -0.010388541 -0.025100586 0.093968336 -2.7707685 0 71600 -2.7707686 -2.7707686 0.0005615174 -0.011068128 0.010539689 0.0022129909 -2.7707686 0 71700 -2.7707686 -2.7707686 -0.0076353952 -0.011282043 -0.011639926 1.5783653e-05 -2.7707686 0 71800 -2.7707686 -2.7707686 1.4244917e-05 -9.9580621e-06 -1.0241854e-05 6.2934668e-05 -2.7707686 0 71900 -2.7707686 -2.7707686 -9.6151743e-06 2.425231e-05 2.6213947e-05 -7.9311779e-05 -2.7707686 0 71943 -2.7707686 -2.7707686 5.5227463e-06 -2.7127069e-06 -1.5684254e-06 2.0849371e-05 -2.7707686 0 Loop time of 1.63839 on 1 procs for 626 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77072251828 -2.77076858162 -2.77076858162 Force two-norm initial, final = 0.0149094 3.0963e-08 Force max component initial, final = 0.0128357 2.88776e-08 Final line search alpha, max atom move = 1 2.88776e-08 Iterations, force evaluations = 626 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 95.62 Neigh | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Comm | 0.016928 | 0.016928 | 0.016928 | 0.0 | 1.03 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.04 Other | | 0.05315 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 71943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71943 -2.7717256 -2.7717256 -3.4725607 3.4020328 -4.5403771 -9.2793379 -2.7717256 0 72000 -2.7717734 -2.7717734 0.073561546 0.21773635 -0.052070775 0.05501906 -2.7717734 0 72100 -2.7717746 -2.7717746 0.087150792 0.0011723549 0.19619976 0.064080265 -2.7717746 0 72200 -2.7717747 -2.7717747 0.01128306 0.0078417971 0.015428393 0.010578989 -2.7717747 0 72300 -2.7717747 -2.7717747 0.0019455795 0.0099074379 0.0072790949 -0.011349794 -2.7717747 0 72400 -2.7717747 -2.7717747 0.00037781082 0.0010919715 0.00042498115 -0.00038352014 -2.7717747 0 72492 -2.7717747 -2.7717747 6.790098e-06 3.798554e-05 1.0121493e-05 -2.7736738e-05 -2.7717747 0 Loop time of 2.20926 on 1 procs for 549 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77172561261 -2.77177469744 -2.77177469744 Force two-norm initial, final = 0.0154875 1.04709e-07 Force max component initial, final = 0.0128487 5.25763e-08 Final line search alpha, max atom move = 1 5.25763e-08 Iterations, force evaluations = 549 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1106 | 2.1106 | 2.1106 | 0.0 | 95.53 Neigh | 0.0030589 | 0.0030589 | 0.0030589 | 0.0 | 0.14 Comm | 0.016333 | 0.016333 | 0.016333 | 0.0 | 0.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.03 Other | | 0.07844 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 72492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72492 -2.7726308 -2.7726308 -3.0871408 4.1693976 -5.1523092 -8.2785107 -2.7726308 0 72500 -2.7726584 -2.7726584 0.53718403 1.0594862 1.4281895 -0.87612361 -2.7726584 0 72600 -2.7726708 -2.7726708 0.029563933 0.016647472 0.027195105 0.044849221 -2.7726708 0 72700 -2.7726708 -2.7726708 0.012684766 0.0048225515 0.015582856 0.017648891 -2.7726708 0 72800 -2.7726708 -2.7726708 0.00060487792 -0.0011645236 0.00087437237 0.002104785 -2.7726708 0 72900 -2.7726708 -2.7726708 0.00036280946 0.00047526687 0.00043415542 0.0001790061 -2.7726708 0 73000 -2.7726708 -2.7726708 3.8941219e-06 7.7221599e-06 1.1020953e-05 -7.0607471e-06 -2.7726708 0 73100 -2.7726708 -2.7726708 -5.1765691e-08 1.7600215e-08 4.8545113e-07 -6.5834842e-07 -2.7726708 0 73198 -2.7726708 -2.7726708 3.480157e-11 -5.2896173e-10 5.5534296e-10 7.8023486e-11 -2.7726708 0 Loop time of 2.10946 on 1 procs for 706 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77263078078 -2.77267078617 -2.77267078617 Force two-norm initial, final = 0.0150362 2.92274e-12 Force max component initial, final = 0.0114603 7.68757e-13 Final line search alpha, max atom move = 0.5 3.84378e-13 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0109 | 2.0109 | 2.0109 | 0.0 | 95.33 Neigh | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.10 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 1.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.04 Other | | 0.07305 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73198 -2.7732186 -2.7732186 -1.9532291 4.5539705 -5.1377902 -5.2758676 -2.7732186 0 73200 -2.7732209 -2.7732209 -0.62989958 -0.78899368 -0.77648582 -0.32421924 -2.7732209 0 73300 -2.7732354 -2.7732354 0.20907044 0.23892311 0.080216505 0.3080717 -2.7732354 0 73400 -2.7732357 -2.7732357 -0.062486604 -0.038420012 -0.026867546 -0.12217225 -2.7732357 0 73500 -2.7732358 -2.7732358 -0.03644776 -0.0032801414 0.0042983945 -0.11036153 -2.7732358 0 73600 -2.7732358 -2.7732358 0.0069627832 0.0091493536 0.018495203 -0.0067562065 -2.7732358 0 73700 -2.7732358 -2.7732358 0.0047886389 0.010262755 0.01962663 -0.015523468 -2.7732358 0 73800 -2.7732358 -2.7732358 -2.7087779e-05 0.0039619983 -1.3371169e-05 -0.0040298904 -2.7732358 0 73900 -2.7732358 -2.7732358 -4.6549925e-05 -8.5115945e-05 0.00010357276 -0.00015810659 -2.7732358 0 73917 -2.7732358 -2.7732358 -6.5542323e-08 -2.1415114e-05 -2.7811335e-05 4.9029823e-05 -2.7732358 0 Loop time of 2.16453 on 1 procs for 719 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77321862561 -2.77323579616 -2.77323579616 Force two-norm initial, final = 0.0121642 1.01713e-07 Force max component initial, final = 0.00730216 6.78634e-08 Final line search alpha, max atom move = 0.5 3.39317e-08 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0497 | 2.0497 | 2.0497 | 0.0 | 94.69 Neigh | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.11 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 1.03 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.08926 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73917 -2.7732192 -2.7732192 0.079291218 5.5253705 -5.445642 0.15814517 -2.7732192 0 74000 -2.7732211 -2.7732211 0.0034781243 0.0044074825 0.0049803836 0.0010465069 -2.7732211 0 74100 -2.7732211 -2.7732211 0.00010384445 0.00011621423 9.3610388e-05 0.00010170873 -2.7732211 0 74181 -2.7732211 -2.7732211 -1.0698427e-07 -7.1015397e-08 -6.249107e-08 -1.8744634e-07 -2.7732211 0 Loop time of 0.860137 on 1 procs for 264 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77321916237 -2.77322111514 -2.77322111514 Force two-norm initial, final = 0.0107385 3.58155e-10 Force max component initial, final = 0.00764656 2.59407e-10 Final line search alpha, max atom move = 1 2.59407e-10 Iterations, force evaluations = 264 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82258 | 0.82258 | 0.82258 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086241 | 0.0086241 | 0.0086241 | 0.0 | 1.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.05 Other | | 0.02847 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 74181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74181 -2.7724112 -2.7724112 2.8792518 5.7747994 -4.8698857 7.7328415 -2.7724112 0 74200 -2.7724412 -2.7724412 -0.72911689 -0.83372348 -1.7152911 0.36166388 -2.7724412 0 74300 -2.7724437 -2.7724437 -0.023455852 -0.04042151 -0.063069478 0.033123433 -2.7724437 0 74400 -2.7724438 -2.7724438 -0.015466773 0.0089055823 -0.017771323 -0.037534579 -2.7724438 0 74500 -2.7724438 -2.7724438 -0.0017552231 -0.00392164 -4.2604107e-05 -0.001301425 -2.7724438 0 74600 -2.7724438 -2.7724438 -0.00041419828 -0.00044678193 -0.00028284111 -0.00051297181 -2.7724438 0 74700 -2.7724438 -2.7724438 0.00024235965 0.00023824601 0.00053741671 -4.8583779e-05 -2.7724438 0 74800 -2.7724438 -2.7724438 3.233144e-05 4.6903817e-05 -3.9529485e-05 8.9619989e-05 -2.7724438 0 74886 -2.7724438 -2.7724438 1.1883778e-08 -8.8723271e-07 -5.4274415e-08 9.7715846e-07 -2.7724438 0 Loop time of 2.53973 on 1 procs for 705 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77241124283 -2.7724437916 -2.7724437916 Force two-norm initial, final = 0.015272 1.91396e-09 Force max component initial, final = 0.0107015 1.35222e-09 Final line search alpha, max atom move = 0.5 6.7611e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4212 | 2.4212 | 2.4212 | 0.0 | 95.33 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Comm | 0.022237 | 0.022237 | 0.022237 | 0.0 | 0.88 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.04 Other | | 0.09392 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 74886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74886 -2.7707918 -2.7707918 5.8511299 5.4201347 -3.8819788 16.015234 -2.7707918 0 74900 -2.7708994 -2.7708994 -3.0993619 -4.1814374 -2.3269176 -2.7897306 -2.7708994 0 75000 -2.770917 -2.770917 0.098298859 0.28028146 0.10607807 -0.091462953 -2.770917 0 75100 -2.7709176 -2.7709176 -0.016535092 -0.020836345 0.019589727 -0.04835866 -2.7709176 0 75200 -2.7709176 -2.7709176 -0.081790382 -0.093659631 -0.062538614 -0.089172901 -2.7709176 0 75300 -2.7709176 -2.7709176 -0.0049117397 -0.0037464686 -0.0059116979 -0.0050770526 -2.7709176 0 75400 -2.7709176 -2.7709176 -0.00084291804 -2.6787337e-05 0.00015527806 -0.0026572448 -2.7709176 0 75500 -2.7709176 -2.7709176 0.00010667464 0.00026498453 1.4951133e-05 4.0088247e-05 -2.7709176 0 75600 -2.7709176 -2.7709176 -2.9705348e-07 6.9082239e-08 -7.5566871e-07 -2.0457399e-07 -2.7709176 0 75601 -2.7709176 -2.7709176 -2.9705348e-07 6.9082239e-08 -7.5566871e-07 -2.0457399e-07 -2.7709176 0 Loop time of 2.65934 on 1 procs for 715 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77079176124 -2.77091759334 -2.77091759334 Force two-norm initial, final = 0.0248297 7.73716e-09 Force max component initial, final = 0.0221673 1.77433e-09 Final line search alpha, max atom move = 0.5 8.87166e-10 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5046 | 2.5046 | 2.5046 | 0.0 | 94.18 Neigh | 0.006 | 0.006 | 0.006 | 0.0 | 0.23 Comm | 0.04501 | 0.04501 | 0.04501 | 0.0 | 1.69 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.1028 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75601 -2.7686106 -2.7686106 8.7474959 5.175925 -2.4275314 23.494094 -2.7686106 0 75700 -2.7688588 -2.7688588 -0.096208838 -0.15005521 -0.20232946 0.063758157 -2.7688588 0 75800 -2.768859 -2.768859 0.017261714 0.03639 0.032305886 -0.016910745 -2.768859 0 75900 -2.768859 -2.768859 -0.010991901 -0.015967082 -0.019111472 0.0021028498 -2.768859 0 76000 -2.768859 -2.768859 0.00011638641 -8.2405678e-05 -0.00034912893 0.00078069383 -2.768859 0 76049 -2.768859 -2.768859 -2.7627296e-06 4.082319e-06 1.6768142e-05 -2.913865e-05 -2.768859 0 Loop time of 1.09773 on 1 procs for 448 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76861063058 -2.76885903766 -2.76885903766 Force two-norm initial, final = 0.0346781 1.83398e-07 Force max component initial, final = 0.0325301 4.03417e-08 Final line search alpha, max atom move = 0.5 2.01708e-08 Iterations, force evaluations = 448 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 94.61 Neigh | 0.0050073 | 0.0050073 | 0.0050073 | 0.0 | 0.46 Comm | 0.013028 | 0.013028 | 0.013028 | 0.0 | 1.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.04049 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 76049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76049 -2.7662243 -2.7662243 9.4872136 2.8617611 -1.5304298 27.13031 -2.7662243 0 76100 -2.7665454 -2.7665454 -0.43172653 -0.55840534 -0.52875151 -0.20802274 -2.7665454 0 76200 -2.7665506 -2.7665506 0.0096955573 0.20957412 -0.012120194 -0.16836725 -2.7665506 0 76300 -2.7665516 -2.7665516 0.25178487 0.35406497 -0.018810253 0.4200999 -2.7665516 0 76400 -2.766552 -2.766552 -0.038046137 -0.029648396 -0.027792801 -0.056697213 -2.766552 0 76500 -2.7665522 -2.7665522 -0.005169444 -0.0092937077 -0.0053871229 -0.00082750143 -2.7665522 0 76600 -2.7665522 -2.7665522 -0.0033915275 -0.005182909 -0.0018779093 -0.0031137641 -2.7665522 0 76700 -2.7665522 -2.7665522 -0.00044116506 -0.0020712092 0.0016065376 -0.00085882363 -2.7665522 0 76755 -2.7665522 -2.7665522 -6.7750549e-08 1.663716e-07 9.1622811e-07 -1.2858514e-06 -2.7665522 0 Loop time of 1.90347 on 1 procs for 706 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76622434746 -2.76655215605 -2.76655215605 Force two-norm initial, final = 0.0392669 8.63943e-08 Force max component initial, final = 0.0375842 1.95498e-08 Final line search alpha, max atom move = 0.5 9.77491e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8096 | 1.8096 | 1.8096 | 0.0 | 95.07 Neigh | 0.0049024 | 0.0049024 | 0.0049024 | 0.0 | 0.26 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 1.10 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.06711 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 76755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76755 -2.7638725 -2.7638725 9.2327128 0.99264145 -1.2851461 27.990643 -2.7638725 0 76800 -2.7642012 -2.7642012 -2.1535584 -2.4342267 -2.5756914 -1.450757 -2.7642012 0 76900 -2.7642086 -2.7642086 -0.030639877 -0.22215143 0.0051329313 0.12509887 -2.7642086 0 77000 -2.7642091 -2.7642091 -0.12670436 0.11650665 -0.27698724 -0.2196325 -2.7642091 0 77100 -2.7642093 -2.7642093 -0.022641237 0.013834888 -0.028025211 -0.053733388 -2.7642093 0 77200 -2.7642093 -2.7642093 -0.00074642309 -0.00092792389 0.000828077 -0.0021394224 -2.7642093 0 77300 -2.7642093 -2.7642093 -2.9512417e-06 1.0033862e-05 -1.61518e-05 -2.7357869e-06 -2.7642093 0 77400 -2.7642093 -2.7642093 1.0947351e-06 3.1890016e-07 1.6688951e-06 1.29641e-06 -2.7642093 0 77409 -2.7642093 -2.7642093 -2.9868928e-06 -8.5489462e-06 -3.6613308e-06 3.2495985e-06 -2.7642093 0 Loop time of 1.4584 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7638725204 -2.76420929895 -2.76420929895 Force two-norm initial, final = 0.040319 1.37596e-08 Force max component initial, final = 0.0387992 1.18587e-08 Final line search alpha, max atom move = 1 1.18587e-08 Iterations, force evaluations = 654 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 94.41 Neigh | 0.0027533 | 0.0027533 | 0.0027533 | 0.0 | 0.19 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 1.27 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.05 Other | | 0.05928 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 77409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77409 -2.7616837 -2.7616837 9.8947422 1.3434262 -0.19126503 28.532065 -2.7616837 0 77500 -2.7620096 -2.7620096 -1.4459064 -1.7562494 -0.75367312 -1.8277967 -2.7620096 0 77600 -2.7620148 -2.7620148 0.088507168 0.36695371 -0.063070606 -0.0383616 -2.7620148 0 77700 -2.762015 -2.762015 0.028460111 -0.042631385 0.084187846 0.043823872 -2.762015 0 77800 -2.7620151 -2.7620151 -0.037049259 -0.050450728 0.039626584 -0.10032363 -2.7620151 0 77900 -2.7620151 -2.7620151 -0.01277107 -0.011922156 -0.013389959 -0.013001096 -2.7620151 0 78000 -2.7620151 -2.7620151 -0.00026778498 -0.00037033747 -0.00054480093 0.00011178345 -2.7620151 0 78051 -2.7620151 -2.7620151 -1.131035e-05 8.4353947e-06 -1.7142642e-05 -2.5223804e-05 -2.7620151 0 Loop time of 1.70951 on 1 procs for 642 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76168369141 -2.76201507965 -2.76201507965 Force two-norm initial, final = 0.0409815 5.09682e-08 Force max component initial, final = 0.0395729 3.49833e-08 Final line search alpha, max atom move = 1 3.49833e-08 Iterations, force evaluations = 642 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6161 | 1.6161 | 1.6161 | 0.0 | 94.53 Neigh | 0.0028052 | 0.0028052 | 0.0028052 | 0.0 | 0.16 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 1.04 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.04 Other | | 0.0721 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 78051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78051 -2.7597691 -2.7597691 8.4907121 -0.064533776 -0.36534942 25.90202 -2.7597691 0 78100 -2.7600315 -2.7600315 -0.46223559 -0.41909553 -0.04228303 -0.92532822 -2.7600315 0 78200 -2.7600423 -2.7600423 -0.30011028 -0.33498843 -0.84325621 0.2779138 -2.7600423 0 78300 -2.7600439 -2.7600439 0.12230531 0.14375868 0.26399416 -0.040836924 -2.7600439 0 78400 -2.7600446 -2.7600446 -0.054562435 -0.20041112 -0.14063252 0.17735634 -2.7600446 0 78500 -2.7600448 -2.7600448 -0.010290829 -0.0017376181 -0.015937041 -0.01319783 -2.7600448 0 78600 -2.7600448 -2.7600448 0.012549248 0.0039607412 0.028245977 0.0054410267 -2.7600448 0 78700 -2.7600448 -2.7600448 5.2918566e-05 -3.4712047e-05 6.3577846e-05 0.0001298899 -2.7600448 0 78757 -2.7600448 -2.7600448 -2.1003848e-08 7.5492304e-07 -4.7943332e-09 -8.1314025e-07 -2.7600448 0 Loop time of 2.49727 on 1 procs for 706 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75976906772 -2.76004484549 -2.76004484549 Force two-norm initial, final = 0.0371811 3.69384e-08 Force max component initial, final = 0.0359487 7.91108e-09 Final line search alpha, max atom move = 0.5 3.95554e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3678 | 2.3678 | 2.3678 | 0.0 | 94.82 Neigh | 0.0043972 | 0.0043972 | 0.0043972 | 0.0 | 0.18 Comm | 0.020347 | 0.020347 | 0.020347 | 0.0 | 0.81 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.04 Other | | 0.1036 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 78757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78757 -2.7581006 -2.7581006 7.1240899 -1.0054413 -0.3096181 22.687329 -2.7581006 0 78800 -2.7583104 -2.7583104 0.98147588 0.52453935 1.0983537 1.3215346 -2.7583104 0 78900 -2.7583164 -2.7583164 0.098244826 0.10899515 0.05678702 0.12895231 -2.7583164 0 79000 -2.7583165 -2.7583165 0.0096297596 -0.0032141897 0.0096518642 0.022451604 -2.7583165 0 79100 -2.7583165 -2.7583165 -0.0022100814 -0.0025502563 -0.0079415635 0.0038615755 -2.7583165 0 79200 -2.7583165 -2.7583165 4.0268076e-05 0.00068091193 0.00049988282 -0.0010599905 -2.7583165 0 79272 -2.7583165 -2.7583165 -8.3750798e-07 -1.9754498e-05 -1.2574759e-05 2.9816733e-05 -2.7583165 0 Loop time of 1.25017 on 1 procs for 515 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75810055402 -2.75831650794 -2.75831650794 Force two-norm initial, final = 0.0326179 2.56975e-07 Force max component initial, final = 0.0315058 4.47039e-08 Final line search alpha, max atom move = 0.5 2.23519e-08 Iterations, force evaluations = 515 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 94.87 Neigh | 0.0026941 | 0.0026941 | 0.0026941 | 0.0 | 0.22 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 1.17 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.04595 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 79272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79272 -2.756671 -2.756671 6.4329964 -0.9127474 -0.032620292 20.244357 -2.756671 0 79300 -2.7568288 -2.7568288 0.88822291 2.5076624 2.4864308 -2.3294245 -2.7568288 0 79400 -2.7568397 -2.7568397 0.084478749 0.19555441 0.12227052 -0.064388686 -2.7568397 0 79500 -2.7568399 -2.7568399 0.0067077046 0.039080187 0.01821164 -0.037168713 -2.7568399 0 79600 -2.7568399 -2.7568399 -0.023225194 0.0042497887 -0.014870192 -0.059055179 -2.7568399 0 79700 -2.7568399 -2.7568399 -0.0085885026 -0.0087510963 -0.0082241965 -0.0087902151 -2.7568399 0 79800 -2.7568399 -2.7568399 1.5455013e-05 -0.0035765937 0.0043559463 -0.00073298757 -2.7568399 0 79900 -2.7568399 -2.7568399 0.0003199202 0.00012038065 0.0005341387 0.00030524126 -2.7568399 0 79978 -2.7568399 -2.7568399 -2.149967e-07 -2.3978784e-07 -1.2239985e-07 -2.8280241e-07 -2.7568399 0 Loop time of 2.52985 on 1 procs for 706 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75667097176 -2.75683994614 -2.75683994614 Force two-norm initial, final = 0.0290637 1.73202e-08 Force max component initial, final = 0.0281279 3.21254e-09 Final line search alpha, max atom move = 0.5 1.60627e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3401 | 2.3401 | 2.3401 | 0.0 | 92.50 Neigh | 0.0032918 | 0.0032918 | 0.0032918 | 0.0 | 0.13 Comm | 0.061999 | 0.061999 | 0.061999 | 0.0 | 2.45 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.04 Other | | 0.1234 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 79978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79978 -2.7554814 -2.7554814 5.3860096 -1.0031692 0.014887152 17.146311 -2.7554814 0 80000 -2.7555934 -2.7555934 -0.43743294 0.7728198 -0.2134505 -1.8716681 -2.7555934 0 80100 -2.7556037 -2.7556037 0.0042738094 -0.023357708 0.042044465 -0.0058653292 -2.7556037 0 80200 -2.7556037 -2.7556037 -0.00045039763 -0.0076538797 0.0036694802 0.0026332066 -2.7556037 0 80300 -2.7556037 -2.7556037 -0.00020503871 -0.00059247147 -0.00012855891 0.00010591425 -2.7556037 0 80331 -2.7556037 -2.7556037 -4.059543e-05 -0.0001501349 0.0001008884 -7.2539787e-05 -2.7556037 0 Loop time of 0.983232 on 1 procs for 353 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75548141851 -2.75560371945 -2.75560371945 Force two-norm initial, final = 0.0246256 3.07391e-07 Force max component initial, final = 0.0238351 2.088e-07 Final line search alpha, max atom move = 0.5 1.044e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93097 | 0.93097 | 0.93097 | 0.0 | 94.68 Neigh | 0.0032649 | 0.0032649 | 0.0032649 | 0.0 | 0.33 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 1.19 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.05 Other | | 0.03664 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 80331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80331 -2.7545127 -2.7545127 4.3819277 -0.97041639 0.033758522 14.082441 -2.7545127 0 80400 -2.7545911 -2.7545911 -0.85489858 -1.737031 -0.24970179 -0.57796297 -2.7545911 0 80500 -2.7545953 -2.7545953 0.23849089 0.48004686 -0.065215648 0.30064144 -2.7545953 0 80600 -2.7545961 -2.7545961 -0.057695695 -0.095995251 0.012246058 -0.089337894 -2.7545961 0 80700 -2.7545962 -2.7545962 -0.0015125763 -0.0023986761 -0.0063351353 0.0041960827 -2.7545962 0 80800 -2.7545962 -2.7545962 0.0021658284 0.003118542 0.022412148 -0.019033204 -2.7545962 0 80900 -2.7545962 -2.7545962 -9.3256048e-06 -4.1501622e-05 -0.00018920016 0.00020272497 -2.7545962 0 81000 -2.7545962 -2.7545962 3.5914509e-06 1.2428525e-05 9.1022693e-05 -9.2676866e-05 -2.7545962 0 81035 -2.7545962 -2.7545962 3.983983e-06 -1.6785787e-06 -1.1603469e-06 1.4790875e-05 -2.7545962 0 Loop time of 1.96602 on 1 procs for 704 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75451271653 -2.75459619119 -2.75459619119 Force two-norm initial, final = 0.0202339 3.72036e-08 Force max component initial, final = 0.0195843 2.05696e-08 Final line search alpha, max atom move = 0.5 1.02848e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8578 | 1.8578 | 1.8578 | 0.0 | 94.50 Neigh | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.10 Comm | 0.033904 | 0.033904 | 0.033904 | 0.0 | 1.72 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.05 Other | | 0.07124 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81035 -2.7537516 -2.7537516 3.4318231 -0.8523012 0.035905052 11.111866 -2.7537516 0 81100 -2.7538036 -2.7538036 -0.17203384 -0.41328985 -0.75090149 0.64808983 -2.7538036 0 81200 -2.7538043 -2.7538043 -0.013248099 -0.013279139 -0.02334844 -0.0031167183 -2.7538043 0 81300 -2.7538043 -2.7538043 -0.076956027 -0.078322721 -0.082741842 -0.069803517 -2.7538043 0 81400 -2.7538043 -2.7538043 1.2806031e-05 1.4320405e-05 2.6695581e-06 2.142813e-05 -2.7538043 0 81500 -2.7538043 -2.7538043 -0.00010324134 -0.00010837171 -0.00044495659 0.00024360427 -2.7538043 0 81600 -2.7538043 -2.7538043 -3.6013447e-07 -2.5997543e-07 -1.0631063e-06 2.4267828e-07 -2.7538043 0 81664 -2.7538043 -2.7538043 7.9171719e-08 8.5676482e-08 6.4289416e-08 8.754926e-08 -2.7538043 0 Loop time of 1.57049 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75375162675 -2.75380431847 -2.75380431847 Force two-norm initial, final = 0.0159718 1.93789e-10 Force max component initial, final = 0.0154587 1.21798e-10 Final line search alpha, max atom move = 1 1.21798e-10 Iterations, force evaluations = 629 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 94.37 Neigh | 0.0023358 | 0.0023358 | 0.0023358 | 0.0 | 0.15 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 1.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.06534 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81664 -2.7531866 -2.7531866 2.535317 -0.67832455 0.028923413 8.2553522 -2.7531866 0 81700 -2.7532138 -2.7532138 0.3021393 0.069620237 1.088099 -0.25130138 -2.7532138 0 81800 -2.7532161 -2.7532161 0.0086651108 0.018635801 -0.027740128 0.035099658 -2.7532161 0 81900 -2.7532161 -2.7532161 0.00041552312 0.00057451494 0.005421095 -0.0047490406 -2.7532161 0 82000 -2.7532161 -2.7532161 -1.6401164e-08 1.3625569e-05 -0.00020241389 0.00018873912 -2.7532161 0 82100 -2.7532161 -2.7532161 5.2448692e-06 4.7707906e-06 5.8480504e-06 5.1157666e-06 -2.7532161 0 82200 -2.7532161 -2.7532161 -1.8250848e-06 -2.3116069e-06 5.0725397e-06 -8.236187e-06 -2.7532161 0 82300 -2.7532161 -2.7532161 -1.7916751e-08 -3.0938989e-08 -2.4619864e-08 1.8085997e-09 -2.7532161 0 82333 -2.7532161 -2.7532161 -1.0684393e-08 -1.3022398e-08 -9.9710171e-09 -9.0597648e-09 -2.7532161 0 Loop time of 2.36844 on 1 procs for 669 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75318657605 -2.75321610321 -2.75321610321 Force two-norm initial, final = 0.0118696 2.99276e-11 Force max component initial, final = 0.011488 1.8126e-11 Final line search alpha, max atom move = 1 1.8126e-11 Iterations, force evaluations = 669 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1656 | 2.1656 | 2.1656 | 0.0 | 91.44 Neigh | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.07 Comm | 0.059471 | 0.059471 | 0.059471 | 0.0 | 2.51 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.04 Other | | 0.1407 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82333 -2.7528084 -2.7528084 1.6867244 -0.47021639 0.016995352 5.5133942 -2.7528084 0 82400 -2.7528216 -2.7528216 -0.13177345 -0.072336922 -0.36514572 0.042162288 -2.7528216 0 82500 -2.7528218 -2.7528218 -0.010683632 0.00028371392 -0.0091565312 -0.023178078 -2.7528218 0 82600 -2.7528218 -2.7528218 -0.002463965 -0.0041083382 0.0018854687 -0.0051690256 -2.7528218 0 82700 -2.7528218 -2.7528218 -0.00098133977 0.0001349936 0.00059705964 -0.0036760725 -2.7528218 0 82800 -2.7528218 -2.7528218 0.00046088388 0.00099115524 0.00019319702 0.00019829938 -2.7528218 0 82900 -2.7528218 -2.7528218 0.00028519851 0.00049749022 -0.00022050925 0.00057861457 -2.7528218 0 83000 -2.7528218 -2.7528218 -1.8135168e-05 -3.7433808e-05 -1.7674693e-05 7.0299746e-07 -2.7528218 0 83100 -2.7528218 -2.7528218 -1.9712458e-06 3.6747166e-06 -3.4434698e-06 -6.1449842e-06 -2.7528218 0 83148 -2.7528218 -2.7528218 -7.5428771e-07 4.4378872e-07 -7.8903267e-07 -1.9176192e-06 -2.7528218 0 Loop time of 2.10499 on 1 procs for 815 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75280844571 -2.75282183128 -2.75282183128 Force two-norm initial, final = 0.00792851 2.98046e-09 Force max component initial, final = 0.00767404 2.66912e-09 Final line search alpha, max atom move = 1 2.66912e-09 Iterations, force evaluations = 815 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9601 | 1.9601 | 1.9601 | 0.0 | 93.11 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 1.03 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.04 Other | | 0.1214 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 83148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83148 -2.752611 -2.752611 0.87783657 -0.24466464 0.002619884 2.8755544 -2.752611 0 83200 -2.7526146 -2.7526146 0.2269508 0.26272535 0.11209598 0.30603107 -2.7526146 0 83300 -2.7526147 -2.7526147 -0.0045042556 -0.011813274 -0.001405631 -0.00029386167 -2.7526147 0 83400 -2.7526147 -2.7526147 -0.00088402975 -0.0017450495 0.00072471593 -0.0016317557 -2.7526147 0 83500 -2.7526147 -2.7526147 -6.1517859e-06 -1.337225e-06 6.5585286e-06 -2.3676661e-05 -2.7526147 0 83508 -2.7526147 -2.7526147 1.1387031e-06 3.0418266e-06 9.9652013e-07 -6.2223732e-07 -2.7526147 0 Loop time of 0.846315 on 1 procs for 360 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75261096002 -2.752614664 -2.752614664 Force two-norm initial, final = 0.00413491 5.26876e-08 Force max component initial, final = 0.00400305 1.16461e-08 Final line search alpha, max atom move = 0.5 5.82307e-09 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7921 | 0.7921 | 0.7921 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099287 | 0.0099287 | 0.0099287 | 0.0 | 1.17 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.04377 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83508 -2.7525909 -2.7525909 0.099595152 -0.014868829 -0.012713533 0.32636782 -2.7525909 0 83600 -2.7525909 -2.7525909 -3.1436713e-05 -8.3091209e-05 0.0004582664 -0.00046948533 -2.7525909 0 83621 -2.7525909 -2.7525909 0.00041044625 0.00058368921 0.00024841881 0.00039923073 -2.7525909 0 Loop time of 0.429867 on 1 procs for 113 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75259085027 -2.75259089884 -2.75259089884 Force two-norm initial, final = 0.000468499 1.17168e-06 Force max component initial, final = 0.000454371 8.12623e-07 Final line search alpha, max atom move = 1 8.12623e-07 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40966 | 0.40966 | 0.40966 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032396 | 0.0032396 | 0.0032396 | 0.0 | 0.75 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Other | | 0.01681 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 83621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83621 -2.7527479 -2.7527479 -0.65668553 0.2086643 -0.027770323 -2.1509506 -2.7527479 0 83700 -2.75275 -2.75275 -0.003846882 0.012872056 -0.045760572 0.02134787 -2.75275 0 83800 -2.7527501 -2.7527501 0.0047877988 0.0078366939 0.0034553808 0.0030713218 -2.7527501 0 83900 -2.7527501 -2.7527501 -0.0065203268 -0.0065232029 -0.0060266157 -0.0070111617 -2.7527501 0 83986 -2.7527501 -2.7527501 1.2989461e-06 6.258874e-06 2.935232e-06 -5.2972677e-06 -2.7527501 0 Loop time of 1.15401 on 1 procs for 365 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75274791644 -2.75275006644 -2.75275006644 Force two-norm initial, final = 0.0030963 1.63793e-07 Force max component initial, final = 0.00299459 3.52874e-08 Final line search alpha, max atom move = 0.5 1.76437e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 0.94 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.04 Other | | 0.03573 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 83986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83986 -2.753085 -2.753085 -1.4008837 0.41409767 -0.042406203 -4.5743426 -2.753085 0 84000 -2.7530931 -2.7530931 -1.1008227 -1.1450372 -2.2069544 0.049523285 -2.7530931 0 84100 -2.7530949 -2.7530949 0.059462506 0.06353101 0.068559805 0.046296702 -2.7530949 0 84200 -2.7530949 -2.7530949 -0.0073952467 -0.0079228911 -0.0098361587 -0.0044266903 -2.7530949 0 84300 -2.7530949 -2.7530949 0.0050152165 0.0076582552 0.0059399616 0.0014474327 -2.7530949 0 84400 -2.7530949 -2.7530949 0.00175809 0.0022602798 0.002030611 0.0009833792 -2.7530949 0 84500 -2.7530949 -2.7530949 4.5371043e-05 0.0010079816 0.0014276257 -0.0022994941 -2.7530949 0 84600 -2.7530949 -2.7530949 -0.0010624478 -0.00067939342 -0.00081276096 -0.0016951891 -2.7530949 0 84700 -2.7530949 -2.7530949 1.9325199e-05 7.5911918e-05 1.1423279e-05 -2.93596e-05 -2.7530949 0 84758 -2.7530949 -2.7530949 1.25743e-05 4.7515237e-05 -4.0913195e-06 -5.7010191e-06 -2.7530949 0 Loop time of 2.67871 on 1 procs for 772 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75308502888 -2.75309493821 -2.75309493821 Force two-norm initial, final = 0.00658089 6.76022e-08 Force max component initial, final = 0.0063681 6.61383e-08 Final line search alpha, max atom move = 1 6.61383e-08 Iterations, force evaluations = 772 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5343 | 2.5343 | 2.5343 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 0.85 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.04 Other | | 0.1205 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 84758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84758 -2.7536081 -2.7536081 -2.1396162 0.59308222 -0.05476726 -6.9571636 -2.7536081 0 84800 -2.7536291 -2.7536291 0.2714 0.81189373 0.18182272 -0.17951645 -2.7536291 0 84900 -2.7536311 -2.7536311 0.053200323 0.22645764 -0.018410373 -0.048446302 -2.7536311 0 85000 -2.7536314 -2.7536314 0.0022714096 0.042234141 0.014060176 -0.049480089 -2.7536314 0 85100 -2.7536314 -2.7536314 -0.0085959179 -0.012035348 0.017362803 -0.031115209 -2.7536314 0 85200 -2.7536315 -2.7536315 0.0091924484 0.019217333 -0.00095235841 0.0093123701 -2.7536315 0 85300 -2.7536315 -2.7536315 -0.00083675122 0.0053952676 -0.0050177119 -0.0028878094 -2.7536315 0 85400 -2.7536315 -2.7536315 -0.0019081412 -0.0017178683 -0.0011136262 -0.002892929 -2.7536315 0 85500 -2.7536315 -2.7536315 -0.00060860167 -0.00018216911 -0.00073140172 -0.00091223418 -2.7536315 0 85544 -2.7536315 -2.7536315 0.00027089757 0.00030781194 -9.501612e-05 0.00059989689 -2.7536315 0 Loop time of 2.52269 on 1 procs for 786 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75360806989 -2.7536314528 -2.7536314528 Force two-norm initial, final = 0.010005 9.57546e-07 Force max component initial, final = 0.00968404 8.35024e-07 Final line search alpha, max atom move = 1 8.35024e-07 Iterations, force evaluations = 786 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3681 | 2.3681 | 2.3681 | 0.0 | 93.87 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.05 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 1.62 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.04 Other | | 0.1114 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 85544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85544 -2.7543258 -2.7543258 -2.8796375 0.73407956 -0.063419013 -9.3095731 -2.7543258 0 85600 -2.7543672 -2.7543672 -0.048798125 -0.21669933 -0.070303562 0.14060851 -2.7543672 0 85700 -2.7543684 -2.7543684 0.013557711 -0.042390041 0.032883681 0.050179493 -2.7543684 0 85800 -2.7543685 -2.7543685 0.030568026 -0.01755583 0.0038528359 0.10540707 -2.7543685 0 85900 -2.7543685 -2.7543685 0.0014154124 0.013606081 0.011068013 -0.020427856 -2.7543685 0 86000 -2.7543685 -2.7543685 0.0022722867 0.0018769598 0.0044938091 0.00044609127 -2.7543685 0 86100 -2.7543685 -2.7543685 5.0486431e-06 3.555132e-06 3.0689741e-06 8.5218231e-06 -2.7543685 0 86200 -2.7543685 -2.7543685 3.4831118e-08 -9.3596912e-08 -2.5741395e-07 4.5550422e-07 -2.7543685 0 86250 -2.7543685 -2.7543685 -5.6805747e-10 -4.9664065e-10 -8.781299e-10 -3.2940187e-10 -2.7543685 0 Loop time of 1.69751 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75432575805 -2.75436850519 -2.75436850519 Force two-norm initial, final = 0.0133823 1.43942e-11 Force max component initial, final = 0.0129559 3.37408e-12 Final line search alpha, max atom move = 0.5 1.68704e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 95.19 Neigh | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 1.11 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.06082 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 86250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86250 -2.7552492 -2.7552492 -3.6262198 0.82309969 -0.065167279 -11.636592 -2.7552492 0 86300 -2.7553153 -2.7553153 0.19443506 0.29695771 0.40335209 -0.11700464 -2.7553153 0 86400 -2.7553173 -2.7553173 0.14074698 0.047284631 0.28070921 0.094247116 -2.7553173 0 86500 -2.7553174 -2.7553174 -0.010282911 -0.025661295 0.0026540077 -0.0078414472 -2.7553174 0 86600 -2.7553175 -2.7553175 -0.0057820364 0.0056414087 -0.030431492 0.0074439736 -2.7553175 0 86700 -2.7553175 -2.7553175 7.5084108e-05 8.5990901e-05 -0.00040235416 0.00054161558 -2.7553175 0 86754 -2.7553175 -2.7553175 -0.00019489031 -0.0001875518 -0.00036529467 -3.1824478e-05 -2.7553175 0 Loop time of 1.25411 on 1 procs for 504 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75524923644 -2.75531745939 -2.75531745939 Force two-norm initial, final = 0.0167194 5.74253e-07 Force max component initial, final = 0.01619 5.0808e-07 Final line search alpha, max atom move = 1 5.0808e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1778 | 1.1778 | 1.1778 | 0.0 | 93.91 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 1.10 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.05 Other | | 0.06114 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 86754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86754 -2.756396 -2.756396 -4.0324673 1.3129522 -0.006567508 -13.403787 -2.756396 0 86800 -2.7564849 -2.7564849 -0.00061595434 -0.7197231 1.0743905 -0.35651526 -2.7564849 0 86900 -2.756491 -2.756491 -0.074522428 0.12688564 0.038748503 -0.38920142 -2.756491 0 87000 -2.7564919 -2.7564919 0.060177508 0.12015109 0.0041197677 0.056261664 -2.7564919 0 87100 -2.756492 -2.756492 -0.05818434 -0.024982458 -0.10914378 -0.04042678 -2.756492 0 87200 -2.756492 -2.756492 0.00011843165 -0.00091146419 -0.00086678175 0.0021335409 -2.756492 0 87300 -2.756492 -2.756492 0.00024077751 5.0041688e-05 3.6446146e-05 0.0006358447 -2.756492 0 87400 -2.756492 -2.756492 2.5592487e-07 8.9999599e-07 6.5790317e-06 -6.7112531e-06 -2.756492 0 87425 -2.756492 -2.756492 6.0754155e-06 7.4845826e-06 1.0696003e-05 4.5660796e-08 -2.756492 0 Loop time of 1.5662 on 1 procs for 671 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75639601082 -2.75649204385 -2.75649204385 Force two-norm initial, final = 0.0193351 2.32569e-08 Force max component initial, final = 0.0186424 1.48713e-08 Final line search alpha, max atom move = 0.5 7.43565e-09 Iterations, force evaluations = 671 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4872 | 1.4872 | 1.4872 | 0.0 | 94.95 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.08 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 1.16 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.05 Other | | 0.05866 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 87425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87425 -2.7577798 -2.7577798 -4.7926113 1.2452529 0.0055221363 -15.628609 -2.7577798 0 87500 -2.7579078 -2.7579078 -0.27877094 -0.33214495 0.11893503 -0.62310288 -2.7579078 0 87600 -2.7579114 -2.7579114 0.27414095 0.29969629 0.28442093 0.23830563 -2.7579114 0 87700 -2.7579123 -2.7579123 -0.013664297 -0.061217496 0.20517522 -0.18495062 -2.7579123 0 87800 -2.7579128 -2.7579128 0.0037841883 0.024621914 -0.0042217884 -0.0090475608 -2.7579128 0 87900 -2.7579128 -2.7579128 0.00026073401 0.0016200555 -0.00060213828 -0.00023571516 -2.7579128 0 88000 -2.7579128 -2.7579128 1.1432068e-05 -0.00036181628 -3.1140216e-05 0.0004272527 -2.7579128 0 88100 -2.7579128 -2.7579128 -9.2523077e-06 -1.6235706e-05 8.145674e-06 -1.966689e-05 -2.7579128 0 88151 -2.7579128 -2.7579128 6.1083875e-08 3.1953573e-07 8.5094173e-07 -9.8722584e-07 -2.7579128 0 Loop time of 1.5444 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 = -2.75777984621 -2.75791280289 -2.75791280289 Force two-norm initial, final = 0.0225073 2.53956e-09 Force max component initial, final = 0.0217284 1.37256e-09 Final line search alpha, max atom move = 0.5 6.86278e-10 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 94.55 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.05 Comm | 0.019689 | 0.019689 | 0.019689 | 0.0 | 1.27 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.06272 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 88151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88151 -2.7594057 -2.7594057 -5.8817192 0.5554446 0.029276155 -18.229878 -2.7594057 0 88200 -2.7595812 -2.7595812 0.0041304384 -0.081882993 -0.16363685 0.25791116 -2.7595812 0 88300 -2.7595853 -2.7595853 0.020566388 -0.093556738 0.0036749775 0.15158092 -2.7595853 0 88400 -2.7595854 -2.7595854 0.010709496 0.00344777 -0.0012230506 0.029903769 -2.7595854 0 88500 -2.7595854 -2.7595854 0.0070077844 0.010102501 0.0063766419 0.0045442107 -2.7595854 0 88600 -2.7595854 -2.7595854 -0.00016553115 1.4931598e-05 -0.00051606506 4.5400263e-06 -2.7595854 0 88700 -2.7595854 -2.7595854 -0.0002992471 0.00010625262 -0.0005206105 -0.00048338343 -2.7595854 0 88800 -2.7595854 -2.7595854 3.1536417e-06 -1.1983789e-06 1.0566593e-05 9.2711214e-08 -2.7595854 0 88857 -2.7595854 -2.7595854 -1.2719617e-09 1.8686395e-07 2.7994836e-07 -4.7062819e-07 -2.7595854 0 Loop time of 1.42619 on 1 procs for 706 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 = -2.75940573381 -2.75958540811 -2.75958540811 Force two-norm initial, final = 0.0261536 1.81561e-09 Force max component initial, final = 0.0253335 6.54027e-10 Final line search alpha, max atom move = 0.5 3.27014e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 94.43 Neigh | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.14 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 1.29 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.0582 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88857 -2.7612859 -2.7612859 -7.1216398 -0.4283026 0.14797817 -21.084595 -2.7612859 0 88900 -2.7615042 -2.7615042 -1.3243666 -2.2295778 -0.61674342 -1.1267784 -2.7615042 0 89000 -2.7615182 -2.7615182 0.33646478 0.36707988 0.33178085 0.3105336 -2.7615182 0 89100 -2.7615203 -2.7615203 -0.14342823 -0.15300471 -0.0018655117 -0.27541446 -2.7615203 0 89200 -2.7615204 -2.7615204 -0.046155978 -0.035083048 -0.010591242 -0.092793644 -2.7615204 0 89300 -2.7615205 -2.7615205 -0.0061057276 -0.0066739975 -0.0036224347 -0.0080207505 -2.7615205 0 89400 -2.7615205 -2.7615205 -0.0035401679 -0.0083951075 -0.0076493046 0.0054239083 -2.7615205 0 89500 -2.7615205 -2.7615205 0.0020205642 0.0011869808 0.0076936168 -0.0028189049 -2.7615205 0 89600 -2.7615205 -2.7615205 -0.0001491177 0.0006775271 -0.00054614101 -0.0005787392 -2.7615205 0 89700 -2.7615205 -2.7615205 -7.30678e-05 -0.0027140619 0.0017892277 0.00070563082 -2.7615205 0 89800 -2.7615205 -2.7615205 -9.8811938e-05 0.00016169949 0.0004957951 -0.00095393041 -2.7615205 0 89900 -2.7615205 -2.7615205 -0.00026844654 -0.00015253783 -0.00041371838 -0.00023908341 -2.7615205 0 90000 -2.7615205 -2.7615205 9.9630858e-06 -0.00010657433 4.5671076e-05 9.0792512e-05 -2.7615205 0 90100 -2.7615205 -2.7615205 9.0462989e-07 0.00012318094 -0.00016781644 4.7349393e-05 -2.7615205 0 90118 -2.7615205 -2.7615205 7.9526302e-05 1.6058793e-05 0.00010709514 0.00011542497 -2.7615205 0 Loop time of 2.85875 on 1 procs for 1261 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7612859349 -2.76152050008 -2.76152050008 Force two-norm initial, final = 0.030184 2.20475e-07 Force max component initial, final = 0.029285 1.60318e-07 Final line search alpha, max atom move = 1 1.60318e-07 Iterations, force evaluations = 1261 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7093 | 2.7093 | 2.7093 | 0.0 | 94.77 Neigh | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.06 Comm | 0.035721 | 0.035721 | 0.035721 | 0.0 | 1.25 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.05 Other | | 0.1103 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90118 -2.763446 -2.763446 -7.4450531 -0.90447826 0.38114905 -21.81183 -2.763446 0 90200 -2.7637081 -2.7637081 -0.36889259 -0.81790277 0.067213692 -0.35598869 -2.7637081 0 90300 -2.7637125 -2.7637125 -0.26556831 -0.29530969 -0.11001808 -0.39137717 -2.7637125 0 90400 -2.7637132 -2.7637132 -0.076473991 0.15131889 -0.20845517 -0.17228569 -2.7637132 0 90500 -2.7637136 -2.7637136 0.0063699283 0.018004308 0.020013868 -0.018908391 -2.7637136 0 90600 -2.7637136 -2.7637136 -0.0019755999 0.0030296087 0.0019236273 -0.010880036 -2.7637136 0 90700 -2.7637136 -2.7637136 -0.00060243986 -0.00038295082 -0.00039562217 -0.0010287466 -2.7637136 0 90788 -2.7637136 -2.7637136 -1.6124391e-06 1.9577858e-06 3.752794e-06 -1.0547897e-05 -2.7637136 0 Loop time of 1.78333 on 1 procs for 670 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76344597559 -2.76371360478 -2.76371360478 Force two-norm initial, final = 0.0313265 1.85881e-08 Force max component initial, final = 0.030276 1.46416e-08 Final line search alpha, max atom move = 1 1.46416e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6883 | 1.6883 | 1.6883 | 0.0 | 94.67 Neigh | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.09 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 1.05 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.04 Other | | 0.07378 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90788 -2.7657771 -2.7657771 -7.482898 -0.782168 0.74164029 -22.408166 -2.7657771 0 90800 -2.7659922 -2.7659922 1.0845771 -0.43095124 2.1139573 1.5707253 -2.7659922 0 90900 -2.7660652 -2.7660652 -0.10681716 -0.32064916 -0.27403734 0.27423503 -2.7660652 0 91000 -2.7660658 -2.7660658 -0.051380336 0.0014745368 0.065802714 -0.22141826 -2.7660658 0 91100 -2.766066 -2.766066 0.051426861 0.031151715 0.070851289 0.052277579 -2.766066 0 91200 -2.766066 -2.766066 -0.0047210372 0.0071463432 0.0079024971 -0.029211952 -2.766066 0 91300 -2.766066 -2.766066 -0.0044545923 -0.005985509 -0.0061488288 -0.0012294393 -2.766066 0 91400 -2.766066 -2.766066 0.00034280373 0.00011221007 -1.6851649e-05 0.00093305276 -2.766066 0 91500 -2.766066 -2.766066 0.00057152996 0.00083409082 0.0011641258 -0.00028362672 -2.766066 0 91544 -2.766066 -2.766066 -5.6280397e-06 -5.9232442e-06 6.8945557e-06 -1.7855431e-05 -2.766066 0 Loop time of 1.88389 on 1 procs for 756 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76577705109 -2.76606602689 -2.76606602689 Force two-norm initial, final = 0.0322036 3.83732e-08 Force max component initial, final = 0.0310841 2.47708e-08 Final line search alpha, max atom move = 0.5 1.23854e-08 Iterations, force evaluations = 756 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7608 | 1.7608 | 1.7608 | 0.0 | 93.47 Neigh | 0.0025949 | 0.0025949 | 0.0025949 | 0.0 | 0.14 Comm | 0.03693 | 0.03693 | 0.03693 | 0.0 | 1.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.05 Other | | 0.08246 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 91544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91544 -2.7681502 -2.7681502 -7.6371367 -2.1321904 1.1948067 -21.974026 -2.7681502 0 91600 -2.768408 -2.768408 -0.15098 1.7374825 0.0051972831 -2.1956198 -2.768408 0 91700 -2.7684292 -2.7684292 -0.054247755 0.6544292 -0.40216858 -0.41500388 -2.7684292 0 91800 -2.7684324 -2.7684324 0.28364848 0.46377995 0.18026362 0.20690187 -2.7684324 0 91900 -2.7684332 -2.7684332 0.025093452 0.12935651 -0.26327364 0.20919749 -2.7684332 0 92000 -2.7684332 -2.7684332 -0.0093764804 0.023764446 -0.028007188 -0.0238867 -2.7684332 0 92100 -2.7684332 -2.7684332 0.0072160647 0.0009167541 0.0013194267 0.019412013 -2.7684332 0 92200 -2.7684332 -2.7684332 -0.0014505002 -0.0027972888 0.00069369971 -0.0022479113 -2.7684332 0 92300 -2.7684332 -2.7684332 0.0018097589 0.0012262973 0.0027408498 0.0014621295 -2.7684332 0 92400 -2.7684332 -2.7684332 -6.3610417e-05 -0.0002142057 -7.2874133e-05 9.6248584e-05 -2.7684332 0 92500 -2.7684332 -2.7684332 -0.0001060709 8.0659528e-05 -6.7175828e-05 -0.00033169641 -2.7684332 0 92599 -2.7684332 -2.7684332 6.3572674e-06 1.5247748e-05 2.1567514e-05 -1.774346e-05 -2.7684332 0 Loop time of 3.85099 on 1 procs for 1055 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76815017857 -2.7684332015 -2.7684332015 Force two-norm initial, final = 0.0317463 6.79314e-08 Force max component initial, final = 0.0304631 2.98817e-08 Final line search alpha, max atom move = 0.5 1.49409e-08 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6941 | 3.6941 | 3.6941 | 0.0 | 95.93 Neigh | 0.0028958 | 0.0028958 | 0.0028958 | 0.0 | 0.08 Comm | 0.032 | 0.032 | 0.032 | 0.0 | 0.83 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.03 Other | | 0.1204 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 92599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92599 -2.7703648 -2.7703648 -7.1782171 -3.3885159 1.6556289 -19.801764 -2.7703648 0 92600 -2.7703739 -2.7703739 3.0750539 3.6409466 5.4612408 0.12297419 -2.7703739 0 92700 -2.7705945 -2.7705945 -0.49052158 0.18078279 -1.3361625 -0.31618506 -2.7705945 0 92800 -2.7706003 -2.7706003 -0.11469905 0.077260851 -0.33313625 -0.088221743 -2.7706003 0 92900 -2.7706012 -2.7706012 -0.05334285 0.026748194 -0.21995386 0.033177112 -2.7706012 0 93000 -2.7706014 -2.7706014 0.0053893634 0.036380065 0.030986241 -0.051198216 -2.7706014 0 93100 -2.7706015 -2.7706015 0.018750899 0.00039424945 0.030702866 0.025155582 -2.7706015 0 93200 -2.7706015 -2.7706015 -0.0022603668 -0.00049373819 -0.0083227384 0.0020353763 -2.7706015 0 93300 -2.7706015 -2.7706015 -0.0015948348 -0.0026838446 -4.780806e-05 -0.0020528517 -2.7706015 0 93400 -2.7706015 -2.7706015 -9.5401307e-05 0.0021705455 0.00048220229 -0.0029389517 -2.7706015 0 93500 -2.7706015 -2.7706015 -0.00043786768 -0.0010309442 -0.00049252259 0.00020986373 -2.7706015 0 93600 -2.7706015 -2.7706015 0.00033121346 0.00012399221 0.00035205614 0.00051759205 -2.7706015 0 93654 -2.7706015 -2.7706015 -4.6517945e-06 9.3518752e-07 -1.4046632e-05 -8.4393906e-07 -2.7706015 0 Loop time of 2.96966 on 1 procs for 1055 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77036483857 -2.77060147036 -2.77060147036 Force two-norm initial, final = 0.0289394 5.815e-08 Force max component initial, final = 0.0274353 1.94495e-08 Final line search alpha, max atom move = 0.5 9.72476e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8082 | 2.8082 | 2.8082 | 0.0 | 94.56 Neigh | 0.0037498 | 0.0037498 | 0.0037498 | 0.0 | 0.13 Comm | 0.033051 | 0.033051 | 0.033051 | 0.0 | 1.11 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.05 Other | | 0.123 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93654 -2.7721634 -2.7721634 -5.598091 -4.391277 3.0471885 -15.450184 -2.7721634 0 93700 -2.7722891 -2.7722891 -0.84989441 -0.4989351 -2.0909104 0.04016225 -2.7722891 0 93800 -2.7723012 -2.7723012 0.37149668 0.85360817 -0.12753202 0.3884139 -2.7723012 0 93900 -2.7723034 -2.7723034 0.0050025957 0.0067728207 0.14705458 -0.13881962 -2.7723034 0 94000 -2.7723036 -2.7723036 -0.0087237411 -0.069262535 0.030548474 0.012542839 -2.7723036 0 94100 -2.7723036 -2.7723036 -0.0080029985 -0.044848736 0.022481832 -0.0016420909 -2.7723036 0 94200 -2.7723036 -2.7723036 0.00018008122 0.00093837129 -0.00018592544 -0.00021220218 -2.7723036 0 94300 -2.7723036 -2.7723036 3.7335783e-05 -8.2378494e-05 -1.8732433e-05 0.00021311828 -2.7723036 0 94400 -2.7723036 -2.7723036 2.9163366e-05 7.0868951e-05 1.8498133e-06 1.4771335e-05 -2.7723036 0 94500 -2.7723036 -2.7723036 9.3982912e-06 -7.0738066e-07 2.2564813e-05 6.3374413e-06 -2.7723036 0 94600 -2.7723036 -2.7723036 3.8523978e-06 5.5714034e-06 2.3773568e-06 3.6084333e-06 -2.7723036 0 94700 -2.7723036 -2.7723036 8.8171475e-06 1.2394952e-05 3.3428225e-06 1.0713668e-05 -2.7723036 0 94800 -2.7723036 -2.7723036 1.261735e-06 -2.3382611e-06 -1.8606911e-07 6.3095353e-06 -2.7723036 0 94900 -2.7723036 -2.7723036 7.2810646e-08 1.1288275e-07 7.8571018e-07 -6.8016099e-07 -2.7723036 0 95000 -2.7723036 -2.7723036 -3.9151729e-07 -5.8974117e-07 -8.441789e-07 2.593682e-07 -2.7723036 0 95100 -2.7723036 -2.7723036 1.431608e-08 1.3156482e-08 1.7144044e-08 1.2647716e-08 -2.7723036 0 95110 -2.7723036 -2.7723036 -3.4142103e-10 -2.6793821e-11 -2.2630693e-11 -9.7483857e-10 -2.7723036 0 Loop time of 4.44935 on 1 procs for 1456 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77216342703 -2.77230363102 -2.77230363102 Force two-norm initial, final = 0.023423 1.07486e-11 Force max component initial, final = 0.0213943 2.69181e-12 Final line search alpha, max atom move = 0.5 1.34591e-12 Iterations, force evaluations = 1456 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1768 | 4.1768 | 4.1768 | 0.0 | 93.87 Neigh | 0.0034497 | 0.0034497 | 0.0034497 | 0.0 | 0.08 Comm | 0.043948 | 0.043948 | 0.043948 | 0.0 | 0.99 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.04 Other | | 0.223 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 95110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95110 -2.7732424 -2.7732424 -3.3520178 -5.2382542 4.249434 -9.0672334 -2.7732424 0 95200 -2.7732902 -2.7732902 -0.16756977 0.020511438 -0.68473926 0.16151851 -2.7732902 0 95300 -2.7732907 -2.7732907 -0.049511164 -0.011542999 -0.063468378 -0.073522115 -2.7732907 0 95400 -2.7732907 -2.7732907 0.0010770147 0.011462234 -0.0039317778 -0.0042994123 -2.7732907 0 95500 -2.7732907 -2.7732907 0.0015163618 0.0016300812 0.00066322487 0.0022557795 -2.7732907 0 95600 -2.7732907 -2.7732907 0.00019746645 0.00023063226 9.6724589e-05 0.00026504249 -2.7732907 0 95652 -2.7732907 -2.7732907 5.0870666e-05 5.5800444e-05 5.5760658e-05 4.1050896e-05 -2.7732907 0 Loop time of 1.67712 on 1 procs for 542 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77324240831 -2.77329069359 -2.77329069359 Force two-norm initial, final = 0.0160455 1.26425e-07 Force max component initial, final = 0.0125509 7.7235e-08 Final line search alpha, max atom move = 1 7.7235e-08 Iterations, force evaluations = 542 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5757 | 1.5757 | 1.5757 | 0.0 | 93.95 Neigh | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.13 Comm | 0.032082 | 0.032082 | 0.032082 | 0.0 | 1.91 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.04 Other | | 0.06644 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95652 -2.7734904 -2.7734904 -0.72649175 -5.5745889 5.292262 -1.8971483 -2.7734904 0 95700 -2.7734941 -2.7734941 0.038433735 -0.097778195 -0.040044784 0.25312418 -2.7734941 0 95800 -2.7734942 -2.7734942 -0.041999755 -0.10399441 -0.060094482 0.038089625 -2.7734942 0 95900 -2.7734942 -2.7734942 -0.025840078 -0.029442885 -0.024310181 -0.023767167 -2.7734942 0 96000 -2.7734942 -2.7734942 -0.0040624896 -0.0012578979 -0.00057326031 -0.010356311 -2.7734942 0 96100 -2.7734942 -2.7734942 -0.0011974763 -0.00017220059 -0.00023713447 -0.0031830939 -2.7734942 0 96200 -2.7734942 -2.7734942 -0.00050519008 -0.0011281024 0.0011006765 -0.0014881443 -2.7734942 0 96214 -2.7734942 -2.7734942 -0.00026367485 -0.00064958146 -0.0003014055 0.00015996239 -2.7734942 0 Loop time of 1.53177 on 1 procs for 562 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77349035358 -2.77349424862 -2.77349424862 Force two-norm initial, final = 0.0109826 1.31193e-06 Force max component initial, final = 0.0077147 8.9914e-07 Final line search alpha, max atom move = 1 8.9914e-07 Iterations, force evaluations = 562 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 2.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.04 Other | | 0.05278 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96214 -2.7729329 -2.7729329 2.0002476 0.3812571 0.26262234 5.3568633 -2.7729329 0 96300 -2.7729481 -2.7729481 0.0080032896 -0.0094016474 0.028838985 0.004572531 -2.7729481 0 96400 -2.7729481 -2.7729481 -0.0019787701 -5.8201949e-05 -0.0026009257 -0.0032771828 -2.7729481 0 96500 -2.7729481 -2.7729481 -0.0027099353 -0.0038492162 -0.0023813454 -0.0018992442 -2.7729481 0 96600 -2.7729481 -2.7729481 -0.00011462658 -0.00011664835 0.00043573175 -0.00066296314 -2.7729481 0 96685 -2.7729481 -2.7729481 1.0320041e-05 -3.2380097e-05 1.6463685e-05 4.6876533e-05 -2.7729481 0 Loop time of 1.42047 on 1 procs for 471 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7729329424 -2.77294810543 -2.77294810543 Force two-norm initial, final = 0.00773929 1.06989e-07 Force max component initial, final = 0.00741306 6.48671e-08 Final line search alpha, max atom move = 1 6.48671e-08 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 94.87 Neigh | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.06 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 0.97 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.04 Other | | 0.05756 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96685 -2.772366 -2.772366 2.2220322 -4.5636696 5.5575512 5.6722151 -2.772366 0 96700 -2.7723814 -2.7723814 -1.3311425 -1.9898087 -2.0116612 0.0080424142 -2.7723814 0 96800 -2.7723842 -2.7723842 -0.0079256839 0.070380554 0.14138371 -0.23554131 -2.7723842 0 96900 -2.7723843 -2.7723843 0.0012187715 0.0045247179 -0.0030247797 0.0021563764 -2.7723843 0 97000 -2.7723843 -2.7723843 -0.011253225 -0.016056215 -0.012689838 -0.005013623 -2.7723843 0 97100 -2.7723843 -2.7723843 0.00017186452 0.00035372842 0.0003293936 -0.00016752847 -2.7723843 0 97200 -2.7723843 -2.7723843 2.3509856e-06 -4.1230133e-05 -3.6905402e-05 8.5188492e-05 -2.7723843 0 97223 -2.7723843 -2.7723843 -6.2444499e-05 -0.00013830234 -0.00013374688 8.4715726e-05 -2.7723843 0 Loop time of 1.50991 on 1 procs for 538 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77236599667 -2.77238427231 -2.77238427231 Force two-norm initial, final = 0.0128736 2.91967e-07 Force max component initial, final = 0.00785037 1.91482e-07 Final line search alpha, max atom move = 1 1.91482e-07 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 95.33 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.05 Comm | 0.016213 | 0.016213 | 0.016213 | 0.0 | 1.07 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.0527 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 97223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97223 -2.7714257 -2.7714257 3.2432944 -4.5927146 5.0864831 9.2361147 -2.7714257 0 97300 -2.771468 -2.771468 -0.12018995 0.47650474 -0.41017987 -0.42689471 -2.771468 0 97400 -2.7714698 -2.7714698 0.020669518 0.069803274 -0.077768107 0.069973388 -2.7714698 0 97500 -2.7714698 -2.7714698 -0.0089054795 -0.0051268133 -0.013757493 -0.0078321318 -2.7714698 0 97600 -2.7714698 -2.7714698 -0.0022700985 -0.0018305873 -0.004201271 -0.00077843725 -2.7714698 0 97700 -2.7714699 -2.7714699 0.0014458927 0.0020074704 -0.0015260355 0.0038562433 -2.7714699 0 97800 -2.7714699 -2.7714699 -3.1426159e-05 -1.0291087e-05 8.7939245e-06 -9.2781314e-05 -2.7714699 0 97900 -2.7714699 -2.7714699 -1.3603482e-05 3.4491084e-06 -7.9318093e-06 -3.6327746e-05 -2.7714699 0 98000 -2.7714699 -2.7714699 4.3305737e-07 5.8469822e-07 6.7930525e-07 3.5168639e-08 -2.7714699 0 98100 -2.7714699 -2.7714699 1.6070872e-07 -3.7379842e-07 4.7741184e-07 3.7851275e-07 -2.7714699 0 98200 -2.7714699 -2.7714699 5.6377564e-08 6.6233856e-08 9.8291742e-10 1.0191592e-07 -2.7714699 0 98236 -2.7714699 -2.7714699 3.7564486e-09 -2.4322208e-09 1.0379813e-08 3.3217538e-09 -2.7714699 0 Loop time of 3.17266 on 1 procs for 1013 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77142565975 -2.77146985136 -2.77146985136 Force two-norm initial, final = 0.0163304 1.72911e-11 Force max component initial, final = 0.0127845 1.43682e-11 Final line search alpha, max atom move = 1 1.43682e-11 Iterations, force evaluations = 1013 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9963 | 2.9963 | 2.9963 | 0.0 | 94.44 Neigh | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.05 Comm | 0.030862 | 0.030862 | 0.030862 | 0.0 | 0.97 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.04 Other | | 0.1423 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98236 -2.7703719 -2.7703719 3.9486528 -3.7612362 4.9248466 10.682348 -2.7703719 0 98300 -2.7704276 -2.7704276 0.4398941 0.0082522178 0.76197866 0.54945142 -2.7704276 0 98400 -2.7704289 -2.7704289 -0.044178211 -0.017862559 -0.067552523 -0.047119552 -2.7704289 0 98500 -2.7704289 -2.7704289 -0.024575913 -0.02903144 -0.015930089 -0.028766209 -2.7704289 0 98600 -2.7704289 -2.7704289 0.0006291265 0.00091329699 -0.00065466595 0.0016287484 -2.7704289 0 98700 -2.7704289 -2.7704289 -3.0428633e-05 5.0660726e-05 -4.6532053e-05 -9.541457e-05 -2.7704289 0 98704 -2.7704289 -2.7704289 5.8565991e-05 0.00040489003 0.00015969068 -0.00038888274 -2.7704289 0 Loop time of 1.51115 on 1 procs for 468 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7703718972 -2.77042894255 -2.77042894255 Force two-norm initial, final = 0.0176013 8.19422e-07 Force max component initial, final = 0.0147892 5.60779e-07 Final line search alpha, max atom move = 1 5.60779e-07 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 95.15 Neigh | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.11 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 1.96 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.03 Other | | 0.04139 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 98704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98704 -2.7693734 -2.7693734 3.8184964 -3.0033647 4.1466313 10.312223 -2.7693734 0 98800 -2.7694286 -2.7694286 -0.40819804 0.16531272 -1.0405723 -0.34933457 -2.7694286 0 98900 -2.7694296 -2.7694296 0.032310979 0.031929093 -0.012531017 0.077534862 -2.7694296 0 99000 -2.7694296 -2.7694296 -0.012693998 -0.018978094 -0.021230509 0.0021266078 -2.7694296 0 99100 -2.7694297 -2.7694297 0.019068965 0.021947633 0.022513514 0.012745748 -2.7694297 0 99200 -2.7694297 -2.7694297 0.00015445302 0.00030555382 0.00031492038 -0.00015711514 -2.7694297 0 99291 -2.7694297 -2.7694297 -7.5586513e-06 -3.4947468e-05 -3.0100993e-05 4.2372507e-05 -2.7694297 0 Loop time of 1.81671 on 1 procs for 587 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76937335667 -2.76942965824 -2.76942965824 Force two-norm initial, final = 0.0164384 1.39486e-07 Force max component initial, final = 0.0142802 5.86731e-08 Final line search alpha, max atom move = 1 5.86731e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 93.71 Neigh | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.09 Comm | 0.044755 | 0.044755 | 0.044755 | 0.0 | 2.46 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.016872 | 0.016872 | 0.016872 | 0.0 | 0.93 Other | | 0.05095 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99291 -2.7685355 -2.7685355 3.250306 -2.256491 3.2414887 8.7659201 -2.7685355 0 99300 -2.7685623 -2.7685623 -0.24166677 1.6549495 -0.21140656 -2.1685433 -2.7685623 0 99400 -2.7685731 -2.7685731 -0.05718865 0.012622205 -0.18832214 0.0041339865 -2.7685731 0 99500 -2.7685733 -2.7685733 -0.0065859209 -0.031570246 0.014430066 -0.0026175826 -2.7685733 0 99600 -2.7685733 -2.7685733 -0.010028995 0.014730321 -0.0269251 -0.017892207 -2.7685733 0 99700 -2.7685733 -2.7685733 0.0039746965 0.003310354 0.0042491984 0.0043645372 -2.7685733 0 99800 -2.7685733 -2.7685733 -0.0013680434 -0.0014451315 -0.00090931234 -0.0017496863 -2.7685733 0 99900 -2.7685733 -2.7685733 0.00027855651 0.0001890528 0.0002469314 0.00039968533 -2.7685733 0 99923 -2.7685733 -2.7685733 0.00024513507 0.0003876541 0.00024099523 0.00010675587 -2.7685733 0 Loop time of 1.54895 on 1 procs for 632 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76853548519 -2.76857328024 -2.76857328024 Force two-norm initial, final = 0.0137392 6.51523e-07 Force max component initial, final = 0.0121422 5.37114e-07 Final line search alpha, max atom move = 1 5.37114e-07 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4599 | 1.4599 | 1.4599 | 0.0 | 94.25 Neigh | 0.0019975 | 0.0019975 | 0.0019975 | 0.0 | 0.13 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 1.13 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.05 Other | | 0.06862 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 99923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99923 -2.7678973 -2.7678973 2.2867461 -1.8723089 2.1488383 6.5837089 -2.7678973 0 100000 -2.7679182 -2.7679182 0.21381559 0.061407621 0.17227812 0.40776103 -2.7679182 0 100100 -2.7679186 -2.7679186 0.082974809 0.1312643 0.1010337 0.016626427 -2.7679186 0 100200 -2.7679186 -2.7679186 -0.0016179898 0.0071362673 0.038062698 -0.050052935 -2.7679186 0 100300 -2.7679186 -2.7679186 0.0010364998 0.0014936435 0.0016022409 1.3615094e-05 -2.7679186 0 100400 -2.7679186 -2.7679186 0.00099403367 0.0019182524 0.0014421467 -0.00037829812 -2.7679186 0 100500 -2.7679186 -2.7679186 3.3778944e-05 3.3950744e-05 3.4154685e-05 3.3231405e-05 -2.7679186 0 100600 -2.7679186 -2.7679186 2.7075494e-06 -1.5465082e-05 -1.04442e-05 3.403193e-05 -2.7679186 0 100652 -2.7679186 -2.7679186 -8.8585823e-07 -1.3425653e-06 -4.4799713e-07 -8.6701223e-07 -2.7679186 0 Loop time of 1.63438 on 1 procs for 729 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76789726795 -2.76791863189 -2.76791863189 Force two-norm initial, final = 0.010253 2.56081e-09 Force max component initial, final = 0.00912134 1.86043e-09 Final line search alpha, max atom move = 0.5 9.30216e-10 Iterations, force evaluations = 729 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 94.92 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.07 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 1.17 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.05 Other | | 0.0618 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100652 -2.7674838 -2.7674838 1.5695642 -0.94568149 1.4385085 4.2158656 -2.7674838 0 100700 -2.7674923 -2.7674923 0.1729185 -0.09128649 -0.0055746122 0.61561659 -2.7674923 0 100800 -2.7674926 -2.7674926 0.017432433 0.00067901952 0.049189059 0.0024292221 -2.7674926 0 100900 -2.7674926 -2.7674926 -0.00077999637 -0.00020902164 -0.00089141263 -0.0012395549 -2.7674926 0 101000 -2.7674926 -2.7674926 -4.11438e-05 -1.0794632e-05 -0.00010154059 -1.1096177e-05 -2.7674926 0 101008 -2.7674926 -2.7674926 2.0355613e-08 -3.2221117e-07 7.0207102e-08 3.1307091e-07 -2.7674926 0 Loop time of 1.1888 on 1 procs for 356 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76748380715 -2.76749259458 -2.76749259458 Force two-norm initial, final = 0.00650928 1.24127e-08 Force max component initial, final = 0.00584171 3.55799e-09 Final line search alpha, max atom move = 0.5 1.779e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010016 | 0.010016 | 0.010016 | 0.0 | 0.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.04 Other | | 0.05696 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 101008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101008 -2.7673054 -2.7673054 0.81172677 -0.081962951 0.79118478 1.7259585 -2.7673054 0 101100 -2.7673068 -2.7673068 0.085500191 0.098787083 0.14627146 0.011442034 -2.7673068 0 101200 -2.7673068 -2.7673068 -0.017378332 0.0086912545 -0.044717889 -0.016108362 -2.7673068 0 101300 -2.7673068 -2.7673068 0.0029760083 -0.002582325 -0.0001554706 0.01166582 -2.7673068 0 101400 -2.7673068 -2.7673068 -0.00074904569 0.0027162858 -0.0014108467 -0.0035525761 -2.7673068 0 101500 -2.7673068 -2.7673068 7.4467755e-06 1.8023615e-05 -6.0327246e-05 6.4643957e-05 -2.7673068 0 101600 -2.7673068 -2.7673068 -8.6768444e-06 -2.7061162e-05 -2.8222588e-06 3.8528876e-06 -2.7673068 0 101620 -2.7673068 -2.7673068 1.7741922e-06 3.474041e-06 6.9526016e-07 1.1532755e-06 -2.7673068 0 Loop time of 1.51243 on 1 procs for 612 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76730536447 -2.76730682814 -2.76730682814 Force two-norm initial, final = 0.00271092 5.97255e-09 Force max component initial, final = 0.00239182 4.81457e-09 Final line search alpha, max atom move = 1 4.81457e-09 Iterations, force evaluations = 612 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 1.15 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.05621 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 101620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101620 -2.7673767 -2.7673767 -0.84931608 -0.25034198 -0.84955652 -1.4480497 -2.7673767 0 101700 -2.7673775 -2.7673775 -0.021590082 -0.027777978 0.00016303667 -0.037155304 -2.7673775 0 101800 -2.7673775 -2.7673775 -0.0056840463 -0.010512978 -0.0068579964 0.0003188351 -2.7673775 0 101900 -2.7673775 -2.7673775 3.1583293e-05 0.00014937403 -0.00020782903 0.00015320488 -2.7673775 0 101974 -2.7673775 -2.7673775 -5.5551596e-07 -3.5332616e-07 1.1242295e-06 -2.4374512e-06 -2.7673775 0 Loop time of 1.05427 on 1 procs for 354 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76737666571 -2.76737747519 -2.76737747519 Force two-norm initial, final = 0.00239173 4.32537e-09 Force max component initial, final = 0.0020068 3.37792e-09 Final line search alpha, max atom move = 0.5 1.68896e-09 Iterations, force evaluations = 354 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010228 | 0.010228 | 0.010228 | 0.0 | 0.97 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.04 Other | | 0.03281 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 101974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101974 -2.7677021 -2.7677021 -0.88816548 1.1785642 -0.925418 -2.9176426 -2.7677021 0 102000 -2.767707 -2.767707 -0.047925057 0.02280883 -0.03548109 -0.13110291 -2.767707 0 102100 -2.7677074 -2.7677074 0.00077532534 -0.002086246 -0.0069967769 0.011408999 -2.7677074 0 102200 -2.7677074 -2.7677074 -0.0014613354 0.0027101031 -0.00058101015 -0.0065130992 -2.7677074 0 102300 -2.7677074 -2.7677074 4.1513e-06 8.3411315e-07 -1.8588208e-06 1.3478608e-05 -2.7677074 0 102400 -2.7677074 -2.7677074 1.1307316e-06 8.7119378e-07 1.3242632e-06 1.1967377e-06 -2.7677074 0 102500 -2.7677074 -2.7677074 5.5250142e-07 1.0418473e-06 -2.0331607e-07 8.1897307e-07 -2.7677074 0 102600 -2.7677074 -2.7677074 2.8456787e-07 6.0902526e-07 8.1235905e-08 1.6344245e-07 -2.7677074 0 102617 -2.7677074 -2.7677074 -2.324431e-07 -5.048402e-07 3.2236211e-07 -5.1485122e-07 -2.7677074 0 Loop time of 1.54675 on 1 procs for 643 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76770210533 -2.76770736181 -2.76770736181 Force two-norm initial, final = 0.00471606 1.13067e-09 Force max component initial, final = 0.00404324 7.13492e-10 Final line search alpha, max atom move = 1 7.13492e-10 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4707 | 1.4707 | 1.4707 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 1.16 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.05 Other | | 0.05726 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102617 -2.768256 -2.768256 -1.9004537 1.6490035 -1.7399701 -5.6103944 -2.768256 0 102700 -2.7682727 -2.7682727 -0.10270204 -0.14966202 -0.20181284 0.043368729 -2.7682727 0 102800 -2.7682729 -2.7682729 -0.018659716 0.019672582 -0.014054077 -0.061597653 -2.7682729 0 102900 -2.7682729 -2.7682729 0.010702097 0.014801894 0.011437731 0.0058666667 -2.7682729 0 103000 -2.7682729 -2.7682729 0.00016353171 -1.8308249e-05 0.00036146201 0.00014744137 -2.7682729 0 103100 -2.7682729 -2.7682729 1.1994296e-06 -1.3414947e-05 8.5651323e-05 -6.8638087e-05 -2.7682729 0 103133 -2.7682729 -2.7682729 -3.569523e-05 -0.0001072389 -2.778469e-05 2.7937899e-05 -2.7682729 0 Loop time of 1.49539 on 1 procs for 516 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76825599633 -2.76827285832 -2.76827285832 Force two-norm initial, final = 0.00872297 1.59386e-07 Force max component initial, final = 0.00777434 1.48574e-07 Final line search alpha, max atom move = 1 1.48574e-07 Iterations, force evaluations = 516 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 95.70 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 0.99 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.04 Other | | 0.04791 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 103133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103133 -2.76902 -2.76902 -2.445013 2.361567 -2.5603735 -7.1362326 -2.76902 0 103200 -2.7690492 -2.7690492 0.036093249 0.033645509 0.23494659 -0.16031236 -2.7690492 0 103300 -2.7690499 -2.7690499 0.0078189697 -0.003343702 0.045701011 -0.018900401 -2.7690499 0 103400 -2.7690499 -2.7690499 -0.018459589 -0.0092361582 -0.032275499 -0.013867108 -2.7690499 0 103461 -2.7690499 -2.7690499 0.00053947027 0.00071764182 0.00045228081 0.00044848817 -2.7690499 0 Loop time of 0.873803 on 1 procs for 328 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76902000817 -2.76904991228 -2.76904991228 Force two-norm initial, final = 0.0113737 1.56665e-06 Force max component initial, final = 0.00988738 9.94044e-07 Final line search alpha, max atom move = 1 9.94044e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83442 | 0.83442 | 0.83442 | 0.0 | 95.49 Neigh | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.22 Comm | 0.0091085 | 0.0091085 | 0.0091085 | 0.0 | 1.04 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.05 Other | | 0.02788 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103461 -2.7699499 -2.7699499 -2.9777627 2.9720383 -3.3248859 -8.5804405 -2.7699499 0 103500 -2.7699913 -2.7699913 0.23724385 0.30239495 0.42306899 -0.013732381 -2.7699913 0 103600 -2.7699933 -2.7699933 0.0044821361 0.0073003027 -0.0064782385 0.012624344 -2.7699933 0 103700 -2.7699933 -2.7699933 0.0005843554 0.00058424664 0.00011663901 0.0010521805 -2.7699933 0 103800 -2.7699933 -2.7699933 2.555468e-05 -2.3915965e-06 -1.5531344e-06 8.0608771e-05 -2.7699933 0 103816 -2.7699933 -2.7699933 -3.3951268e-08 -1.0775939e-06 3.0087748e-07 6.7486264e-07 -2.7699933 0 Loop time of 0.730811 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76994994164 -2.76999326376 -2.76999326376 Force two-norm initial, final = 0.0138329 6.45032e-08 Force max component initial, final = 0.0118861 1.87031e-08 Final line search alpha, max atom move = 0.5 9.35157e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68898 | 0.68898 | 0.68898 | 0.0 | 94.28 Neigh | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.22 Comm | 0.0096486 | 0.0096486 | 0.0096486 | 0.0 | 1.32 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.06 Other | | 0.03003 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103816 -2.7709719 -2.7709719 -4.2703133 2.412775 -4.6091545 -10.61456 -2.7709719 0 103900 -2.7710279 -2.7710279 0.2582738 0.64313231 0.32175623 -0.19006713 -2.7710279 0 104000 -2.7710299 -2.7710299 0.1530974 0.16605515 0.10746648 0.18577059 -2.7710299 0 104100 -2.7710301 -2.7710301 0.0090285127 0.010629032 -0.022467354 0.03892386 -2.7710301 0 104200 -2.7710301 -2.7710301 0.0005120798 -0.0019533408 0.0019143465 0.0015752338 -2.7710301 0 104300 -2.7710301 -2.7710301 0.00058988978 0.0014876952 -0.0014924923 0.0017744664 -2.7710301 0 104400 -2.7710301 -2.7710301 -0.00062578148 -0.00033376946 -0.00077512246 -0.00076845253 -2.7710301 0 104500 -2.7710301 -2.7710301 4.236763e-05 0.00010828909 4.7521818e-05 -2.8708017e-05 -2.7710301 0 104520 -2.7710301 -2.7710301 -5.8146318e-06 -3.9108602e-05 3.9545883e-05 -1.7881176e-05 -2.7710301 0 Loop time of 1.61508 on 1 procs for 704 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77097185314 -2.77103008782 -2.77103008782 Force two-norm initial, final = 0.0168152 1.08592e-07 Force max component initial, final = 0.0147008 5.47595e-08 Final line search alpha, max atom move = 0.5 2.73797e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4965 | 1.4965 | 1.4965 | 0.0 | 92.66 Neigh | 0.0031722 | 0.0031722 | 0.0031722 | 0.0 | 0.20 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 1.24 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.05 Other | | 0.0943 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104520 -2.7719448 -2.7719448 -3.1149375 3.985487 -4.428405 -8.9018946 -2.7719448 0 104600 -2.771989 -2.771989 0.12861265 -0.0094081884 0.10208951 0.29315663 -2.771989 0 104700 -2.7719904 -2.7719904 0.011198446 0.042077871 -0.0034364114 -0.0050461214 -2.7719904 0 104800 -2.7719904 -2.7719904 -0.0048595205 -0.034523252 0.0037828496 0.016161841 -2.7719904 0 104900 -2.7719904 -2.7719904 0.004222306 0.0058172642 0.0063639426 0.00048571138 -2.7719904 0 105000 -2.7719904 -2.7719904 -7.2373293e-05 0.0025673144 -0.0012820695 -0.0015023648 -2.7719904 0 105100 -2.7719904 -2.7719904 8.3055324e-06 -3.8213661e-05 2.5362774e-05 3.7767484e-05 -2.7719904 0 105152 -2.7719904 -2.7719904 -1.5582359e-07 3.050783e-07 3.8305459e-06 -4.603095e-06 -2.7719904 0 Loop time of 1.66848 on 1 procs for 632 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77194479786 -2.77199040409 -2.77199040409 Force two-norm initial, final = 0.0152329 1.1125e-08 Force max component initial, final = 0.0123253 6.37377e-09 Final line search alpha, max atom move = 1 6.37377e-09 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 94.41 Neigh | 0.0027227 | 0.0027227 | 0.0027227 | 0.0 | 0.16 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 1.10 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Other | | 0.07124 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105152 -2.7726381 -2.7726381 -2.4745645 4.0871302 -5.1534751 -6.3573488 -2.7726381 0 105200 -2.772661 -2.772661 -0.37745221 -0.2974884 -0.20707956 -0.62778867 -2.772661 0 105300 -2.772662 -2.772662 -0.036454579 -0.054672959 -0.013283802 -0.041406977 -2.772662 0 105400 -2.7726621 -2.7726621 -0.0066891384 -0.0023642736 -0.01766647 -3.6671249e-05 -2.7726621 0 105500 -2.7726622 -2.7726622 -0.01093036 -0.0087727793 -0.0062238345 -0.017794468 -2.7726622 0 105600 -2.7726622 -2.7726622 -3.4403474e-05 0.00091675599 -3.6796522e-05 -0.00098316989 -2.7726622 0 105700 -2.7726622 -2.7726622 -7.9492726e-05 2.5217852e-05 -0.00020046492 -6.3231111e-05 -2.7726622 0 105712 -2.7726622 -2.7726622 1.6457905e-05 -3.9952119e-05 -3.5231947e-05 0.00012455778 -2.7726622 0 Loop time of 1.38022 on 1 procs for 560 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77263810661 -2.7726621619 -2.7726621619 Force two-norm initial, final = 0.0129076 1.89364e-07 Force max component initial, final = 0.0088004 1.7243e-07 Final line search alpha, max atom move = 1 1.7243e-07 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 95.24 Neigh | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.12 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 1.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.05 Other | | 0.04779 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105712 -2.7727871 -2.7727871 -0.41388911 5.1289709 -5.1282498 -1.2423884 -2.7727871 0 105800 -2.7727897 -2.7727897 -0.0013102305 -0.0020066187 -0.0047148671 0.0027907942 -2.7727897 0 105899 -2.7727897 -2.7727897 -1.5471941e-05 -8.0341384e-05 -0.00020403876 0.00023796432 -2.7727897 0 Loop time of 0.763374 on 1 procs for 187 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77278706807 -2.77278965269 -2.77278965269 Force two-norm initial, final = 0.0101967 7.52973e-07 Force max component initial, final = 0.00709886 3.29364e-07 Final line search alpha, max atom move = 1 3.29364e-07 Iterations, force evaluations = 187 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68037 | 0.68037 | 0.68037 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.79 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.03 Other | | 0.06144 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 105899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105899 -2.7721539 -2.7721539 2.2754518 5.389242 -4.6272052 6.0643186 -2.7721539 0 105900 -2.7721561 -2.7721561 -2.0621602 -1.0694856 -2.9575342 -2.1594609 -2.7721561 0 106000 -2.7721739 -2.7721739 -0.043243741 -0.016045962 -0.40563446 0.2919492 -2.7721739 0 106100 -2.7721744 -2.7721744 0.0093218051 0.095927546 -0.0053781634 -0.062583967 -2.7721744 0 106200 -2.7721744 -2.7721744 2.7184653e-05 0.0064880572 -0.022080116 0.015673613 -2.7721744 0 106300 -2.7721744 -2.7721744 0.010159058 0.0066916674 0.012850122 0.010935385 -2.7721744 0 106400 -2.7721744 -2.7721744 -0.0055101585 -0.0076903257 -0.0042494134 -0.0045907364 -2.7721744 0 106500 -2.7721744 -2.7721744 0.0005033974 -5.6911454e-05 0.00054125589 0.0010258478 -2.7721744 0 106600 -2.7721744 -2.7721744 -0.00027782355 -0.00083789553 0.00014614473 -0.00014171985 -2.7721744 0 106611 -2.7721744 -2.7721744 -3.9412508e-07 -4.5219149e-06 1.2812065e-06 2.0583332e-06 -2.7721744 0 Loop time of 1.95068 on 1 procs for 712 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7721538519 -2.77217439619 -2.77217439619 Force two-norm initial, final = 0.0131472 1.08639e-07 Force max component initial, final = 0.00839323 2.38457e-08 Final line search alpha, max atom move = 0.5 1.19229e-08 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8166 | 1.8166 | 1.8166 | 0.0 | 93.13 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.04 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 1.03 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.04 Other | | 0.1123 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 106611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106611 -2.7706966 -2.7706966 5.2448796 5.1042389 -3.7152257 14.345625 -2.7706966 0 106700 -2.7707983 -2.7707983 0.074371509 0.11444284 -0.095514643 0.20418632 -2.7707983 0 106800 -2.7707984 -2.7707984 0.0026705774 -0.0015635565 -0.011339879 0.020915167 -2.7707984 0 106900 -2.7707984 -2.7707984 -0.0003912388 8.7835598e-05 0.0012133721 -0.002474924 -2.7707984 0 106976 -2.7707984 -2.7707984 -7.8651207e-06 7.7583119e-05 -5.1615659e-05 -4.9562822e-05 -2.7707984 0 Loop time of 1.0117 on 1 procs for 365 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77069660926 -2.77079838638 -2.77079838638 Force two-norm initial, final = 0.0224194 1.91697e-07 Force max component initial, final = 0.0198575 1.07417e-07 Final line search alpha, max atom move = 0.5 5.37083e-08 Iterations, force evaluations = 365 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95189 | 0.95189 | 0.95189 | 0.0 | 94.09 Neigh | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.23 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 2.26 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.04 Other | | 0.03409 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106976 -2.7686334 -2.7686334 8.425353 4.9849489 -2.2178596 22.50897 -2.7686334 0 107000 -2.7688411 -2.7688411 -2.517206 -3.2054783 -1.0661686 -3.2799711 -2.7688411 0 107100 -2.7688578 -2.7688578 0.24927534 0.48137252 0.28015847 -0.013704964 -2.7688578 0 107200 -2.7688583 -2.7688583 0.12215923 0.12043642 0.14108214 0.10495911 -2.7688583 0 107300 -2.7688584 -2.7688584 0.0088331331 -0.0097341794 0.012267795 0.023965784 -2.7688584 0 107400 -2.7688584 -2.7688584 0.034869746 0.028499038 0.025941498 0.050168703 -2.7688584 0 107500 -2.7688584 -2.7688584 0.01288867 0.013178858 0.014363512 0.011123641 -2.7688584 0 107600 -2.7688584 -2.7688584 0.0026771958 0.0034045632 0.0038681676 0.00075885674 -2.7688584 0 107680 -2.7688584 -2.7688584 3.0702609e-05 1.2754389e-05 4.1777884e-06 7.517565e-05 -2.7688584 0 Loop time of 1.88298 on 1 procs for 704 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76863339275 -2.76885839938 -2.76885839938 Force two-norm initial, final = 0.0331796 1.30558e-07 Force max component initial, final = 0.031167 1.04082e-07 Final line search alpha, max atom move = 0.5 5.20411e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7429 | 1.7429 | 1.7429 | 0.0 | 92.56 Neigh | 0.0038502 | 0.0038502 | 0.0038502 | 0.0 | 0.20 Comm | 0.020778 | 0.020778 | 0.020778 | 0.0 | 1.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.05 Other | | 0.1144 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 107680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107680 -2.7663297 -2.7663297 8.937925 2.6780782 -1.5190118 25.654709 -2.7663297 0 107700 -2.7665996 -2.7665996 -0.41785043 -0.58538793 -0.23535129 -0.43281206 -2.7665996 0 107800 -2.7666239 -2.7666239 0.87736717 0.16143811 0.61211008 1.8585533 -2.7666239 0 107900 -2.7666259 -2.7666259 0.051124124 0.074618713 0.11413415 -0.035380489 -2.7666259 0 108000 -2.766626 -2.766626 0.015868374 0.071988797 -0.053435871 0.029052196 -2.766626 0 108100 -2.7666261 -2.7666261 0.0079221413 0.0057469104 0.021758708 -0.0037391942 -2.7666261 0 108200 -2.7666261 -2.7666261 0.011281015 0.0081488444 0.015264152 0.010430049 -2.7666261 0 108300 -2.7666261 -2.7666261 0.00017135888 0.00020037552 0.00015356531 0.00016013583 -2.7666261 0 108344 -2.7666261 -2.7666261 -7.6700421e-05 -0.00014075377 -5.4533645e-05 -3.4813849e-05 -2.7666261 0 Loop time of 1.66586 on 1 procs for 664 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 = -2.76632968432 -2.76662610685 -2.76662610685 Force two-norm initial, final = 0.0371711 2.20876e-07 Force max component initial, final = 0.0355404 1.9512e-07 Final line search alpha, max atom move = 1 1.9512e-07 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.58 | 1.58 | 1.58 | 0.0 | 94.85 Neigh | 0.0031629 | 0.0031629 | 0.0031629 | 0.0 | 0.19 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 1.16 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Other | | 0.06244 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 108344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108344 -2.7640116 -2.7640116 9.0055887 0.88480102 -1.2043728 27.336338 -2.7640116 0 108400 -2.7643305 -2.7643305 -0.10882604 0.14021677 -0.32149251 -0.14520237 -2.7643305 0 108500 -2.7643346 -2.7643346 -0.034789299 -0.065982231 -0.029231889 -0.0091537766 -2.7643346 0 108600 -2.7643347 -2.7643347 -0.058420795 -0.062166319 -0.044952122 -0.068143944 -2.7643347 0 108700 -2.7643347 -2.7643347 -3.3627344e-05 -0.0013023844 0.0004108553 0.00079064704 -2.7643347 0 108800 -2.7643347 -2.7643347 -2.2215836e-05 6.7967865e-05 -0.00025745811 0.00012284274 -2.7643347 0 108900 -2.7643347 -2.7643347 -3.6842035e-09 6.2847352e-08 3.7137775e-08 -1.1103774e-07 -2.7643347 0 109000 -2.7643347 -2.7643347 -1.4854328e-08 -2.4478204e-08 -2.3544515e-08 3.459733e-09 -2.7643347 0 109100 -2.7643347 -2.7643347 -2.7631533e-12 1.1772008e-10 -4.392018e-11 -8.2089358e-11 -2.7643347 0 109107 -2.7643347 -2.7643347 -2.7943608e-11 -6.0880295e-11 1.4486754e-11 -3.7437281e-11 -2.7643347 0 Loop time of 2.14242 on 1 procs for 763 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76401159803 -2.76433466124 -2.76433466124 Force two-norm initial, final = 0.0393724 1.08564e-13 Force max component initial, final = 0.0378916 8.44477e-14 Final line search alpha, max atom move = 1 8.44477e-14 Iterations, force evaluations = 763 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0228 | 2.0228 | 2.0228 | 0.0 | 94.42 Neigh | 0.0033052 | 0.0033052 | 0.0033052 | 0.0 | 0.15 Comm | 0.047378 | 0.047378 | 0.047378 | 0.0 | 2.21 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.06788 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 109107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109107 -2.7618344 -2.7618344 9.779017 1.2880466 -0.11655745 28.165562 -2.7618344 0 109200 -2.7621542 -2.7621542 0.38297244 -0.58611605 1.5801225 0.15491087 -2.7621542 0 109300 -2.762158 -2.762158 -0.0059233675 0.11358632 -0.097424541 -0.033931885 -2.762158 0 109400 -2.7621581 -2.7621581 -0.033336626 -0.075351165 -0.057832909 0.033174196 -2.7621581 0 109500 -2.7621582 -2.7621582 0.042566871 0.029851377 0.060308225 0.03754101 -2.7621582 0 109600 -2.7621582 -2.7621582 0.0078619967 0.027497118 -0.006700737 0.0027896088 -2.7621582 0 109700 -2.7621582 -2.7621582 -0.00030557469 -0.0010654186 0.0069682065 -0.006819512 -2.7621582 0 109800 -2.7621582 -2.7621582 -0.00092482341 -0.0015749911 -7.7316977e-05 -0.0011221622 -2.7621582 0 109814 -2.7621582 -2.7621582 -5.0543032e-06 -2.5736082e-06 -8.0543202e-06 -4.5349812e-06 -2.7621582 0 Loop time of 2.33137 on 1 procs for 707 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76183441135 -2.76215820628 -2.76215820628 Force two-norm initial, final = 0.0404517 1.85032e-07 Force max component initial, final = 0.0390634 4.85712e-08 Final line search alpha, max atom move = 0.5 2.42856e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1761 | 2.1761 | 2.1761 | 0.0 | 93.34 Neigh | 0.0037959 | 0.0037959 | 0.0037959 | 0.0 | 0.16 Comm | 0.040888 | 0.040888 | 0.040888 | 0.0 | 1.75 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.04 Other | | 0.1095 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 109814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109814 -2.7599241 -2.7599241 8.4281607 -0.089319177 -0.30739225 25.681193 -2.7599241 0 109900 -2.7601924 -2.7601924 -0.46364041 -0.8158602 -0.60214517 0.027084154 -2.7601924 0 110000 -2.7601959 -2.7601959 0.086743071 -0.0076460586 0.075508769 0.1923665 -2.7601959 0 110100 -2.7601959 -2.7601959 -0.01429491 -0.033931085 0.0072348024 -0.016188448 -2.7601959 0 110200 -2.7601959 -2.7601959 -5.0005219e-05 0.00016434953 0.00081389159 -0.0011282568 -2.7601959 0 110300 -2.7601959 -2.7601959 1.0657223e-05 -3.7543356e-05 -6.7994746e-05 0.00013750977 -2.7601959 0 110349 -2.7601959 -2.7601959 2.4243562e-05 7.6947317e-05 5.1199889e-05 -5.541652e-05 -2.7601959 0 Loop time of 1.39442 on 1 procs for 535 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7599241203 -2.76019593758 -2.76019593758 Force two-norm initial, final = 0.0368646 1.5003e-07 Force max component initial, final = 0.0356408 1.06861e-07 Final line search alpha, max atom move = 1 1.06861e-07 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3282 | 1.3282 | 1.3282 | 0.0 | 95.25 Neigh | 0.0029149 | 0.0029149 | 0.0029149 | 0.0 | 0.21 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 1.08 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.04743 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110349 -2.7582536 -2.7582536 7.0958994 -1.02559 -0.25998464 22.573273 -2.7582536 0 110400 -2.7584665 -2.7584665 -0.069258068 0.05576531 -0.10733891 -0.1562006 -2.7584665 0 110500 -2.7584712 -2.7584712 -0.060148186 -0.072793012 -0.053012931 -0.054638615 -2.7584712 0 110600 -2.7584713 -2.7584713 0.011394432 0.020795602 0.011649134 0.0017385608 -2.7584713 0 110700 -2.7584713 -2.7584713 0.001754527 0.0007271259 0.00089708613 0.003639369 -2.7584713 0 110800 -2.7584713 -2.7584713 -0.00076650919 0.001895593 -0.0031116282 -0.0010834924 -2.7584713 0 110900 -2.7584713 -2.7584713 0.00079211935 0.00042557426 0.0012034395 0.00074734432 -2.7584713 0 111000 -2.7584713 -2.7584713 1.2423589e-05 -0.00040002462 0.00038565281 5.1642583e-05 -2.7584713 0 111024 -2.7584713 -2.7584713 2.4452738e-05 -1.4936177e-05 7.0700313e-05 1.7594077e-05 -2.7584713 0 Loop time of 2.1104 on 1 procs for 675 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75825358016 -2.75847133745 -2.75847133745 Force two-norm initial, final = 0.0324551 1.1366e-07 Force max component initial, final = 0.0313459 9.82241e-08 Final line search alpha, max atom move = 1 9.82241e-08 Iterations, force evaluations = 675 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0034 | 2.0034 | 2.0034 | 0.0 | 94.93 Neigh | 0.0037043 | 0.0037043 | 0.0037043 | 0.0 | 0.18 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.88 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.04 Other | | 0.08377 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 111024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111024 -2.7568293 -2.7568293 6.048548 -1.275038 -0.17900589 19.599688 -2.7568293 0 111100 -2.75699 -2.75699 -0.3412506 -0.26169172 -0.28829948 -0.47376059 -2.75699 0 111200 -2.7569921 -2.7569921 -0.018185404 -0.019199163 -0.016732531 -0.018624518 -2.7569921 0 111300 -2.7569921 -2.7569921 -0.028016494 -0.030590381 -0.034334153 -0.019124948 -2.7569921 0 111400 -2.7569921 -2.7569921 0.00068202677 0.0017801438 -0.0018273538 0.0020932903 -2.7569921 0 111500 -2.7569921 -2.7569921 2.6798232e-05 3.8653951e-05 3.2737189e-05 9.0035557e-06 -2.7569921 0 111600 -2.7569921 -2.7569921 -3.6153666e-06 8.8042561e-06 -1.0590031e-05 -9.0603247e-06 -2.7569921 0 111700 -2.7569921 -2.7569921 -3.4879035e-08 -5.4898644e-08 -2.7965155e-08 -2.1773305e-08 -2.7569921 0 111730 -2.7569921 -2.7569921 -1.0824321e-10 -1.6368051e-10 -5.593546e-11 -1.0511367e-10 -2.7569921 0 Loop time of 2.80361 on 1 procs for 706 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75682929863 -2.75699214893 -2.75699214893 Force two-norm initial, final = 0.0282031 1.01295e-11 Force max component initial, final = 0.0272315 2.11407e-12 Final line search alpha, max atom move = 0.5 1.05704e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.67 | 2.67 | 2.67 | 0.0 | 95.23 Neigh | 0.0038846 | 0.0038846 | 0.0038846 | 0.0 | 0.14 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.75 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.03 Other | | 0.1077 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111730 -2.7556336 -2.7556336 5.3778335 -1.0194033 0.051235645 17.101668 -2.7556336 0 111800 -2.755753 -2.755753 0.92563426 1.2076475 0.2885946 1.2806607 -2.755753 0 111900 -2.7557552 -2.7557552 0.13072568 0.22739626 0.14521636 0.019564407 -2.7557552 0 112000 -2.7557553 -2.7557553 -0.017879252 -0.035415305 0.035846269 -0.05406872 -2.7557553 0 112100 -2.7557554 -2.7557554 0.0061596062 0.016135458 -0.037144842 0.039488203 -2.7557554 0 112200 -2.7557554 -2.7557554 -0.0044663127 -0.0041345325 -0.0053227589 -0.0039416468 -2.7557554 0 112300 -2.7557554 -2.7557554 0.0026792878 0.0048676234 -0.00012309619 0.0032933362 -2.7557554 0 112400 -2.7557554 -2.7557554 0.00012513262 -2.8358862e-05 -0.00017750577 0.00058126248 -2.7557554 0 112500 -2.7557554 -2.7557554 -2.761352e-05 -3.1340152e-05 -7.1917518e-05 2.0417109e-05 -2.7557554 0 112587 -2.7557554 -2.7557554 -1.6651786e-05 -1.6975052e-05 -9.2268894e-06 -2.3753417e-05 -2.7557554 0 Loop time of 2.88481 on 1 procs for 857 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7556335538 -2.75575537864 -2.75575537864 Force two-norm initial, final = 0.0245637 4.67992e-08 Force max component initial, final = 0.0237718 3.30179e-08 Final line search alpha, max atom move = 1 3.30179e-08 Iterations, force evaluations = 857 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6894 | 2.6894 | 2.6894 | 0.0 | 93.23 Neigh | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 0.08 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 0.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.04 Other | | 0.1653 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 112587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112587 -2.7546637 -2.7546637 4.3777525 -0.98203327 0.062715916 14.052575 -2.7546637 0 112600 -2.7547279 -2.7547279 -1.9657131 -0.77470701 -3.0944118 -2.0280205 -2.7547279 0 112700 -2.7547445 -2.7547445 -0.34959129 -0.00048709913 -0.89151753 -0.15676925 -2.7547445 0 112800 -2.7547467 -2.7547467 0.16072023 0.0034661139 0.38023116 0.098463411 -2.7547467 0 112900 -2.7547468 -2.7547468 -0.024862066 -0.0013602749 -0.055958796 -0.017267127 -2.7547468 0 113000 -2.7547469 -2.7547469 -0.0087983039 -0.010977067 -0.0078776671 -0.0075401774 -2.7547469 0 113100 -2.7547469 -2.7547469 0.00053083482 -0.00095982539 0.00021470287 0.002337627 -2.7547469 0 113200 -2.7547469 -2.7547469 7.6488333e-06 9.4623005e-06 1.0430077e-05 3.0541224e-06 -2.7547469 0 113293 -2.7547469 -2.7547469 -1.1699527e-09 8.0729195e-08 -7.5917418e-08 -8.3216354e-09 -2.7547469 0 Loop time of 2.38924 on 1 procs for 706 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75466365058 -2.75474686713 -2.75474686713 Force two-norm initial, final = 0.0201928 8.30167e-10 Force max component initial, final = 0.0195417 1.69557e-10 Final line search alpha, max atom move = 0.5 8.47785e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2436 | 2.2436 | 2.2436 | 0.0 | 93.90 Neigh | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.08 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 1.49 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.04 Other | | 0.1071 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113293 -2.7539017 -2.7539017 3.428736 -0.86029342 0.0582995 11.088202 -2.7539017 0 113300 -2.7539375 -2.7539375 -0.2481097 -0.42652324 -0.36072247 0.042916629 -2.7539375 0 113400 -2.7539532 -2.7539532 -0.18292047 -0.25649768 -0.25144201 -0.040821723 -2.7539532 0 113500 -2.7539538 -2.7539538 0.10894213 -0.12887194 0.19832618 0.25737215 -2.7539538 0 113600 -2.7539541 -2.7539541 -0.088279361 -0.17148241 -0.069657927 -0.023697749 -2.7539541 0 113700 -2.7539542 -2.7539542 -0.023048382 0.025623588 -0.021830198 -0.072938536 -2.7539542 0 113800 -2.7539542 -2.7539542 -0.00051658494 -0.0014476652 -0.00024143793 0.00013934828 -2.7539542 0 113900 -2.7539542 -2.7539542 2.0404753e-05 -3.902484e-05 3.0099437e-05 7.0139661e-05 -2.7539542 0 113912 -2.7539542 -2.7539542 8.9457122e-07 5.9822701e-05 -1.5913574e-05 -4.1225413e-05 -2.7539542 0 Loop time of 1.6503 on 1 procs for 619 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75390165872 -2.7539541798 -2.7539541798 Force two-norm initial, final = 0.0159393 1.04508e-07 Force max component initial, final = 0.0154249 8.32458e-08 Final line search alpha, max atom move = 1 8.32458e-08 Iterations, force evaluations = 619 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5586 | 1.5586 | 1.5586 | 0.0 | 94.44 Neigh | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 0.14 Comm | 0.017284 | 0.017284 | 0.017284 | 0.0 | 1.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.07127 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113912 -2.7533363 -2.7533363 2.5317678 -0.68306609 0.045186407 8.2331832 -2.7533363 0 114000 -2.753365 -2.753365 0.26411547 0.3893644 0.54685278 -0.14387078 -2.753365 0 114100 -2.7533656 -2.7533656 0.061651285 0.079737706 0.11623631 -0.011020157 -2.7533656 0 114200 -2.7533657 -2.7533657 -0.0012952718 0.0024775214 0.029536123 -0.03589946 -2.7533657 0 114300 -2.7533657 -2.7533657 0.00083816371 0.0012889615 0.0048644947 -0.003638965 -2.7533657 0 114400 -2.7533657 -2.7533657 -0.0029849594 -0.0030960199 -0.003955308 -0.0019035501 -2.7533657 0 114500 -2.7533657 -2.7533657 0.0014883147 -0.00044143352 0.0011272912 0.0037790865 -2.7533657 0 114600 -2.7533657 -2.7533657 0.00021847259 0.00078007934 0.00091470586 -0.0010393674 -2.7533657 0 114700 -2.7533657 -2.7533657 0.00185004 0.0043563292 0.0010807105 0.00011308044 -2.7533657 0 114800 -2.7533657 -2.7533657 0.00026152309 0.00082606755 -0.00034165001 0.00030015173 -2.7533657 0 114900 -2.7533657 -2.7533657 -3.4801475e-05 -6.6937988e-05 -2.0821386e-05 -1.664505e-05 -2.7533657 0 114967 -2.7533657 -2.7533657 -1.6684754e-06 -8.5889894e-08 3.087619e-06 -8.0071553e-06 -2.7533657 0 Loop time of 3.28919 on 1 procs for 1055 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75333625996 -2.75336565693 -2.75336565693 Force two-norm initial, final = 0.0118388 1.51372e-08 Force max component initial, final = 0.0114565 1.11421e-08 Final line search alpha, max atom move = 0.5 5.57104e-09 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1158 | 3.1158 | 3.1158 | 0.0 | 94.73 Neigh | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.06 Comm | 0.04445 | 0.04445 | 0.04445 | 0.0 | 1.35 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.04 Other | | 0.1253 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114967 -2.7529585 -2.7529585 1.6818254 -0.4722665 0.027638585 5.490104 -2.7529585 0 115000 -2.752971 -2.752971 -0.3786863 -0.98976084 0.20989662 -0.35619467 -2.752971 0 115100 -2.7529718 -2.7529718 -0.011816412 -0.036022229 0.036119391 -0.035546398 -2.7529718 0 115200 -2.7529718 -2.7529718 -0.0035916403 -0.0023352682 0.00093090508 -0.0093705578 -2.7529718 0 115300 -2.7529718 -2.7529718 -0.00011589977 0.0001128083 -0.00055245586 9.1948235e-05 -2.7529718 0 115321 -2.7529718 -2.7529718 -1.0121541e-05 -0.0003259404 9.9253924e-05 0.00019632185 -2.7529718 0 Loop time of 1.00401 on 1 procs for 354 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75295849014 -2.75297177508 -2.75297177508 Force two-norm initial, final = 0.00789571 5.7993e-07 Force max component initial, final = 0.00764119 4.53719e-07 Final line search alpha, max atom move = 0.5 2.2686e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94837 | 0.94837 | 0.94837 | 0.0 | 94.46 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.08 Comm | 0.0094116 | 0.0094116 | 0.0094116 | 0.0 | 0.94 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.04 Other | | 0.04493 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 115321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115321 -2.7527622 -2.7527622 0.871108 -0.24463455 0.008100123 2.8498584 -2.7527622 0 115400 -2.7527658 -2.7527658 0.020107446 0.044425391 0.0046476358 0.011249312 -2.7527658 0 115500 -2.7527658 -2.7527658 0.0039917809 0.0011476889 0.0022579744 0.0085696795 -2.7527658 0 115600 -2.7527658 -2.7527658 -0.00027944314 -0.0014314395 -0.002166122 0.0027592321 -2.7527658 0 115686 -2.7527658 -2.7527658 5.4689635e-06 -1.4394817e-05 -2.0046781e-06 3.2806385e-05 -2.7527658 0 Loop time of 1.08335 on 1 procs for 365 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75276216632 -2.75276580696 -2.75276580696 Force two-norm initial, final = 0.00409831 1.33438e-07 Force max component initial, final = 0.00396705 4.56671e-08 Final line search alpha, max atom move = 0.5 2.28336e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099878 | 0.0099878 | 0.0099878 | 0.0 | 0.92 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.04 Other | | 0.04499 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 115686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115686 -2.7527441 -2.7527441 0.090832762 -0.012386745 -0.01231392 0.29719895 -2.7527441 0 115700 -2.7527441 -2.7527441 0.0043724537 -0.019803056 -0.0090770621 0.04199748 -2.7527441 0 115800 -2.7527441 -2.7527441 -0.00069803678 0.00051016664 -0.0001815311 -0.0024227459 -2.7527441 0 115900 -2.7527441 -2.7527441 0.00010041283 -1.7718841e-05 1.5305204e-05 0.00030365212 -2.7527441 0 116000 -2.7527441 -2.7527441 -9.5644192e-06 -6.5584695e-06 -2.7807586e-06 -1.935403e-05 -2.7527441 0 116041 -2.7527441 -2.7527441 -9.8070336e-10 -4.2734597e-07 4.8424205e-07 -5.9838195e-08 -2.7527441 0 Loop time of 1.28886 on 1 procs for 355 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75274407806 -2.75274411838 -2.75274411838 Force two-norm initial, final = 0.000426619 5.13461e-09 Force max component initial, final = 0.000413738 1.25117e-09 Final line search alpha, max atom move = 0.5 6.25585e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025835 | 0.025835 | 0.025835 | 0.0 | 2.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.04 Other | | 0.07202 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 116041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116041 -2.7529041 -2.7529041 -0.66796933 0.21253242 -0.032401535 -2.1840389 -2.7529041 0 116100 -2.7529062 -2.7529062 0.048274582 0.024670531 0.07096509 0.049188126 -2.7529062 0 116200 -2.7529063 -2.7529063 0.0013810176 0.002192733 0.00085068801 0.001099632 -2.7529063 0 116300 -2.7529063 -2.7529063 0.00043378798 0.0002025322 0.00091529713 0.00018353461 -2.7529063 0 116397 -2.7529063 -2.7529063 -8.1473058e-09 1.6994304e-08 -2.6070489e-08 -1.5365733e-08 -2.7529063 0 Loop time of 0.734539 on 1 procs for 356 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 = -2.75290406372 -2.75290628137 -2.75290628137 Force two-norm initial, final = 0.00314411 2.63105e-09 Force max component initial, final = 0.00304048 7.38461e-10 Final line search alpha, max atom move = 0.5 3.69231e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69425 | 0.69425 | 0.69425 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095942 | 0.0095942 | 0.0095942 | 0.0 | 1.31 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.03023 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 116397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116397 -2.753245 -2.753245 -1.4137718 0.42036825 -0.05146836 -4.6102154 -2.753245 0 116400 -2.7532469 -2.7532469 1.9155462 -1.6882318 0.81860634 6.6162641 -2.7532469 0 116500 -2.7532551 -2.7532551 0.067427314 0.10455311 0.014463883 0.083264946 -2.7532551 0 116600 -2.7532551 -2.7532551 0.0011852817 0.0010777194 -0.0035295776 0.0060077034 -2.7532551 0 116700 -2.7532551 -2.7532551 0.00080308819 0.0010954475 0.00088813253 0.00042568456 -2.7532551 0 116752 -2.7532551 -2.7532551 1.8222783e-08 -2.563962e-06 3.5827177e-06 -9.6408731e-07 -2.7532551 0 Loop time of 0.904649 on 1 procs for 355 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75324500909 -2.75325508273 -2.75325508273 Force two-norm initial, final = 0.0066331 3.71783e-08 Force max component initial, final = 0.00641766 8.17218e-09 Final line search alpha, max atom move = 0.5 4.08609e-09 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8627 | 0.8627 | 0.8627 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098586 | 0.0098586 | 0.0098586 | 0.0 | 1.09 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.05 Other | | 0.0316 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 116752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116752 -2.7537728 -2.7537728 -2.1542465 0.60105662 -0.068454456 -6.9953416 -2.7537728 0 116800 -2.7537949 -2.7537949 -0.21997826 -0.27357566 0.33526647 -0.72162558 -2.7537949 0 116900 -2.7537963 -2.7537963 0.090899493 0.086342627 0.02509874 0.16125711 -2.7537963 0 117000 -2.7537964 -2.7537964 -0.02168959 -0.021357644 -0.019575419 -0.024135708 -2.7537964 0 117100 -2.7537964 -2.7537964 0.0212867 0.016774975 0.038240545 0.0088445801 -2.7537964 0 117200 -2.7537964 -2.7537964 -0.0039063477 -0.0062232897 -0.013078122 0.0075823683 -2.7537964 0 117300 -2.7537964 -2.7537964 -0.0003548157 -0.0003521023 -0.00033104429 -0.00038130052 -2.7537964 0 117400 -2.7537964 -2.7537964 -5.8226727e-06 4.8459139e-05 5.7017481e-06 -7.1628905e-05 -2.7537964 0 117427 -2.7537964 -2.7537964 2.4335775e-05 3.1707802e-05 -1.7183807e-05 5.848333e-05 -2.7537964 0 Loop time of 1.80838 on 1 procs for 675 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75377277563 -2.75379643587 -2.75379643587 Force two-norm initial, final = 0.0100608 9.68719e-08 Force max component initial, final = 0.0097366 8.14008e-08 Final line search alpha, max atom move = 1 8.14008e-08 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 93.07 Neigh | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.04 Comm | 0.050277 | 0.050277 | 0.050277 | 0.0 | 2.78 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.04 Other | | 0.07331 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 117427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117427 -2.754496 -2.754496 -2.8956654 0.7435398 -0.081683687 -9.3488525 -2.754496 0 117500 -2.7545389 -2.7545389 0.50848199 0.20436559 0.44966815 0.87141223 -2.7545389 0 117600 -2.7545391 -2.7545391 -0.0014837012 -0.0021333329 -0.0041133761 0.0017956056 -2.7545391 0 117700 -2.7545391 -2.7545391 -0.0012489495 0.00017552571 2.1424794e-05 -0.0039437991 -2.7545391 0 117779 -2.7545391 -2.7545391 8.1008056e-06 1.0150514e-05 7.2770964e-06 6.8748066e-06 -2.7545391 0 Loop time of 0.693206 on 1 procs for 352 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 = -2.75449599375 -2.7545391347 -2.7545391347 Force two-norm initial, final = 0.0134398 4.10406e-08 Force max component initial, final = 0.0130098 1.41212e-08 Final line search alpha, max atom move = 0.5 7.0606e-09 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65461 | 0.65461 | 0.65461 | 0.0 | 94.43 Neigh | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Comm | 0.008846 | 0.008846 | 0.008846 | 0.0 | 1.28 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.06 Other | | 0.02846 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 117779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117779 -2.7554256 -2.7554256 -3.6421169 0.8345528 -0.088185685 -11.672718 -2.7554256 0 117800 -2.7554872 -2.7554872 -0.57677521 -0.72695602 -0.25131329 -0.75205633 -2.7554872 0 117900 -2.7554943 -2.7554943 -0.027919725 -0.066928693 -0.01842026 0.0015897786 -2.7554943 0 118000 -2.7554943 -2.7554943 -0.0088907912 -0.0083662877 0.0068477188 -0.025153805 -2.7554943 0 118100 -2.7554943 -2.7554943 3.6709228e-05 7.1161124e-05 1.9660394e-05 1.9306167e-05 -2.7554943 0 118188 -2.7554943 -2.7554943 1.2506312e-05 4.3246698e-05 -8.9923478e-06 3.264585e-06 -2.7554943 0 Loop time of 1.23446 on 1 procs for 409 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75542558903 -2.75549429819 -2.75549429819 Force two-norm initial, final = 0.0167728 7.69572e-08 Force max component initial, final = 0.0162392 6.0143e-08 Final line search alpha, max atom move = 1 6.0143e-08 Iterations, force evaluations = 409 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 95.63 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 0.90 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.04 Other | | 0.04145 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 118188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118188 -2.7565808 -2.7565808 -4.0495507 1.3210068 -0.030776458 -13.438882 -2.7565808 0 118200 -2.7566576 -2.7566576 0.73841706 2.6013809 1.1587191 -1.5448489 -2.7566576 0 118300 -2.756677 -2.756677 0.15359514 0.22929636 0.07152457 0.1599645 -2.756677 0 118400 -2.7566773 -2.7566773 0.0028860143 0.0048654399 -0.020121973 0.023914576 -2.7566773 0 118500 -2.7566774 -2.7566774 -0.023599429 -0.017763035 -0.023470219 -0.029565034 -2.7566774 0 118600 -2.7566774 -2.7566774 -0.010955092 -0.014066542 -0.011013516 -0.00778522 -2.7566774 0 118700 -2.7566774 -2.7566774 0.00061988784 0.00046560031 0.00020785596 0.0011862072 -2.7566774 0 118800 -2.7566774 -2.7566774 -4.8958181e-07 1.2872646e-06 1.0557954e-06 -3.8118054e-06 -2.7566774 0 118899 -2.7566774 -2.7566774 1.213671e-09 -3.3175507e-08 -1.1371545e-08 4.8188065e-08 -2.7566774 0 Loop time of 1.83231 on 1 procs for 711 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75658079071 -2.75667736265 -2.75667736265 Force two-norm initial, final = 0.0193865 1.39861e-10 Force max component initial, final = 0.01869 6.70179e-11 Final line search alpha, max atom move = 0.5 3.35089e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7215 | 1.7215 | 1.7215 | 0.0 | 93.95 Neigh | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.06 Comm | 0.04071 | 0.04071 | 0.04071 | 0.0 | 2.22 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.05 Other | | 0.06791 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 118899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118899 -2.7579675 -2.7579675 -4.7981603 1.2677646 -0.029506956 -15.632739 -2.7579675 0 118900 -2.7579732 -2.7579732 2.3778496 3.6343782 3.1087932 0.39037735 -2.7579732 0 119000 -2.7581022 -2.7581022 0.00014631078 0.014978726 0.0078436996 -0.022383493 -2.7581022 0 119100 -2.7581024 -2.7581024 -0.0081549333 -0.0060124226 -0.0095267391 -0.0089256381 -2.7581024 0 119200 -2.7581024 -2.7581024 -0.0037156572 -0.0044267547 0.00011043031 -0.0068306473 -2.7581024 0 119300 -2.7581024 -2.7581024 5.2871946e-06 3.0359971e-05 5.4486853e-05 -6.898524e-05 -2.7581024 0 119400 -2.7581024 -2.7581024 -1.5540765e-05 -2.4169379e-05 3.9228e-05 -6.1680915e-05 -2.7581024 0 119426 -2.7581024 -2.7581024 -1.9617628e-05 -1.1931415e-05 9.407503e-06 -5.6328973e-05 -2.7581024 0 Loop time of 1.43146 on 1 procs for 527 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75796746301 -2.75810242483 -2.75810242483 Force two-norm initial, final = 0.0225169 8.84056e-08 Force max component initial, final = 0.0217328 7.83095e-08 Final line search alpha, max atom move = 1 7.83095e-08 Iterations, force evaluations = 527 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3702 | 1.3702 | 1.3702 | 0.0 | 95.72 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.06 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 1.00 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.04548 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 119426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119426 -2.7596012 -2.7596012 -5.5406896 1.0818971 0.026841739 -17.730808 -2.7596012 0 119500 -2.7597751 -2.7597751 -0.057006138 -0.0071415836 -0.050430016 -0.11344681 -2.7597751 0 119600 -2.7597758 -2.7597758 -0.00027055255 0.025511571 -0.0025619943 -0.023761234 -2.7597758 0 119700 -2.7597758 -2.7597758 0.00031610954 0.00038235498 -6.1505288e-05 0.00062747893 -2.7597758 0 119800 -2.7597758 -2.7597758 -0.00012738754 -0.00049933102 0.00034357794 -0.00022640952 -2.7597758 0 119817 -2.7597758 -2.7597758 4.1488029e-05 1.7919955e-05 6.3647182e-05 4.2896951e-05 -2.7597758 0 Loop time of 0.905949 on 1 procs for 391 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 = -2.75960123854 -2.75977584747 -2.75977584747 Force two-norm initial, final = 0.025506 1.19167e-07 Force max component initial, final = 0.0246379 8.84018e-08 Final line search alpha, max atom move = 0.5 4.42009e-08 Iterations, force evaluations = 391 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85631 | 0.85631 | 0.85631 | 0.0 | 94.52 Neigh | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.17 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 1.23 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.05 Other | | 0.03638 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119817 -2.7614796 -2.7614796 -6.7539967 0.068588488 0.16288731 -20.493466 -2.7614796 0 119900 -2.7617074 -2.7617074 -0.22060101 -0.94772111 0.2996166 -0.013698507 -2.7617074 0 120000 -2.7617115 -2.7617115 0.14131266 0.094247893 0.05532263 0.27436747 -2.7617115 0 120100 -2.7617117 -2.7617117 -0.14241509 -0.094669161 -0.16578607 -0.16679004 -2.7617117 0 120200 -2.7617118 -2.7617118 -0.018689796 -0.0092816447 -0.025606037 -0.021181705 -2.7617118 0 120300 -2.7617118 -2.7617118 -0.010293395 -0.027101375 -0.0054000988 0.0016212896 -2.7617118 0 120400 -2.7617118 -2.7617118 0.00072075022 -0.002063966 0.0011145656 0.003111651 -2.7617118 0 120500 -2.7617118 -2.7617118 8.3568165e-05 0.00013366899 -2.0194111e-05 0.00013722961 -2.7617118 0 120521 -2.7617118 -2.7617118 -1.391714e-05 -0.00011292664 -1.9429155e-05 9.0604372e-05 -2.7617118 0 Loop time of 1.76041 on 1 procs for 704 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76147961298 -2.76171184021 -2.76171184021 Force two-norm initial, final = 0.0293644 2.1055e-07 Force max component initial, final = 0.0284623 1.5673e-07 Final line search alpha, max atom move = 1 1.5673e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6703 | 1.6703 | 1.6703 | 0.0 | 94.88 Neigh | 0.0039728 | 0.0039728 | 0.0039728 | 0.0 | 0.23 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 1.16 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.05 Other | | 0.0648 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120521 -2.7636257 -2.7636257 -7.3892537 -0.80150777 0.26183756 -21.628091 -2.7636257 0 120600 -2.7638803 -2.7638803 0.49880912 1.189061 0.86413135 -0.55676497 -2.7638803 0 120700 -2.7638858 -2.7638858 0.41105472 0.21273355 0.17613971 0.8442909 -2.7638858 0 120800 -2.7638876 -2.7638876 0.080384809 -0.10268763 0.12291572 0.22092633 -2.7638876 0 120900 -2.7638888 -2.7638888 0.0014020307 0.027048385 0.025961502 -0.048803795 -2.7638888 0 121000 -2.7638889 -2.7638889 0.0061297212 -0.0033444134 0.017668541 0.0040650359 -2.7638889 0 121100 -2.7638889 -2.7638889 0.0061165615 -0.00054810653 0.011525543 0.0073722477 -2.7638889 0 121200 -2.7638889 -2.7638889 0.00012880859 5.6190236e-05 0.00018641442 0.00014382113 -2.7638889 0 121278 -2.7638889 -2.7638889 4.0098653e-05 -3.7189765e-05 8.0063913e-05 7.7421811e-05 -2.7638889 0 Loop time of 2.04308 on 1 procs for 757 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76362571988 -2.76388892433 -2.76388892433 Force two-norm initial, final = 0.0310566 1.66685e-07 Force max component initial, final = 0.0300193 1.11064e-07 Final line search alpha, max atom move = 1 1.11064e-07 Iterations, force evaluations = 757 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9346 | 1.9346 | 1.9346 | 0.0 | 94.69 Neigh | 0.0040171 | 0.0040171 | 0.0040171 | 0.0 | 0.20 Comm | 0.02488 | 0.02488 | 0.02488 | 0.0 | 1.22 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.05 Other | | 0.07854 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121278 -2.7659228 -2.7659228 -7.3657733 -0.73898196 0.69850849 -22.056846 -2.7659228 0 121300 -2.7661606 -2.7661606 0.28031511 0.77770059 -0.96966869 1.0329134 -2.7661606 0 121400 -2.7661991 -2.7661991 -0.09301528 0.021958946 0.13616355 -0.43716834 -2.7661991 0 121500 -2.7662022 -2.7662022 0.053250473 0.07914478 0.085564999 -0.004958358 -2.7662022 0 121600 -2.7662026 -2.7662026 0.02322318 0.011633831 0.020218401 0.037817306 -2.7662026 0 121700 -2.7662026 -2.7662026 -0.010510146 0.0040786857 -0.015412394 -0.02019673 -2.7662026 0 121800 -2.7662026 -2.7662026 0.0064334488 0.025650554 -0.013204029 0.0068538215 -2.7662026 0 121900 -2.7662026 -2.7662026 0.00094413346 0.0023625426 -0.0068190708 0.0072889285 -2.7662026 0 122000 -2.7662026 -2.7662026 -0.00098393218 -0.0011064263 -0.00059640676 -0.0012489635 -2.7662026 0 122100 -2.7662026 -2.7662026 1.5474342e-06 -9.8490498e-06 7.0563198e-07 1.378572e-05 -2.7662026 0 122133 -2.7662026 -2.7662026 5.1446473e-07 1.1763251e-06 1.513474e-06 -1.1464048e-06 -2.7662026 0 Loop time of 1.94968 on 1 procs for 855 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76592279899 -2.76620259236 -2.76620259236 Force two-norm initial, final = 0.0316973 3.80573e-09 Force max component initial, final = 0.0305953 2.09817e-09 Final line search alpha, max atom move = 0.5 1.04909e-09 Iterations, force evaluations = 855 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8308 | 1.8308 | 1.8308 | 0.0 | 93.90 Neigh | 0.0032248 | 0.0032248 | 0.0032248 | 0.0 | 0.17 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 1.21 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.05 Other | | 0.09089 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122133 -2.7682334 -2.7682334 -7.4318243 -2.0799893 1.1549285 -21.370412 -2.7682334 0 122200 -2.7684911 -2.7684911 0.31061514 -0.57050863 1.3682397 0.13411432 -2.7684911 0 122300 -2.7684998 -2.7684998 0.014129911 0.20104057 -0.20064444 0.041993603 -2.7684998 0 122400 -2.7685003 -2.7685003 0.084078546 0.15591969 0.07826736 0.018048585 -2.7685003 0 122500 -2.7685004 -2.7685004 -0.0069156427 -0.016451106 -0.020244608 0.015948786 -2.7685004 0 122600 -2.7685004 -2.7685004 -0.014648542 -0.022476633 -0.0246906 0.0032216085 -2.7685004 0 122700 -2.7685004 -2.7685004 -4.24841e-05 -8.2427202e-05 -9.8037681e-05 5.3012584e-05 -2.7685004 0 122800 -2.7685004 -2.7685004 -4.3238918e-05 -6.3452501e-05 -6.9044939e-05 2.7806845e-06 -2.7685004 0 122837 -2.7685004 -2.7685004 -1.7257104e-07 -5.2988275e-07 -5.9017529e-07 6.0234493e-07 -2.7685004 0 Loop time of 2.11592 on 1 procs for 704 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76823337953 -2.76850039799 -2.76850039799 Force two-norm initial, final = 0.0308758 2.65672e-09 Force max component initial, final = 0.0296252 8.35099e-10 Final line search alpha, max atom move = 0.5 4.17549e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0149 | 2.0149 | 2.0149 | 0.0 | 95.22 Neigh | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 0.10 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 0.92 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.07869 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 122837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122837 -2.7703462 -2.7703462 -6.8524026 -3.3055046 1.6039117 -18.855615 -2.7703462 0 122900 -2.7705491 -2.7705491 0.42727011 0.78273572 0.046543785 0.45253083 -2.7705491 0 123000 -2.7705557 -2.7705557 0.32469636 0.59109979 0.27237721 0.11061208 -2.7705557 0 123100 -2.7705577 -2.7705577 0.10836844 0.37723797 -0.15383141 0.10169875 -2.7705577 0 123200 -2.7705591 -2.7705591 -0.025395888 0.15056006 0.081367624 -0.30811535 -2.7705591 0 123300 -2.7705595 -2.7705595 0.040211314 0.031531998 0.07668378 0.012418163 -2.7705595 0 123400 -2.7705595 -2.7705595 -0.0025285404 -0.004668534 -0.0055574623 0.0026403752 -2.7705595 0 123500 -2.7705595 -2.7705595 0.00030488476 -0.00039212574 0.00049979023 0.0008069898 -2.7705595 0 123563 -2.7705595 -2.7705595 2.1382003e-05 8.0742676e-06 5.5479913e-05 5.9182717e-07 -2.7705595 0 Loop time of 1.83915 on 1 procs for 726 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77034622868 -2.77055950437 -2.77055950437 Force two-norm initial, final = 0.0275783 9.98896e-08 Force max component initial, final = 0.026124 7.68204e-08 Final line search alpha, max atom move = 1 7.68204e-08 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7407 | 1.7407 | 1.7407 | 0.0 | 94.65 Neigh | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.10 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 1.08 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.07579 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123563 -2.7719872 -2.7719872 -5.1193664 -4.2354164 2.9885834 -14.111266 -2.7719872 0 123600 -2.772089 -2.772089 -0.42365117 -0.64116127 0.81038071 -1.440173 -2.772089 0 123700 -2.7721007 -2.7721007 0.31709853 -0.041839941 0.72801417 0.26512137 -2.7721007 0 123800 -2.7721029 -2.7721029 -0.044274454 -0.099257123 -0.18922179 0.15565555 -2.7721029 0 123900 -2.772103 -2.772103 0.018603132 0.079974111 -0.002211484 -0.021953232 -2.772103 0 124000 -2.7721031 -2.7721031 -0.0073009366 -0.0094787038 -0.010708232 -0.0017158741 -2.7721031 0 124100 -2.7721031 -2.7721031 0.0041806324 0.0038556824 0.0047801291 0.0039060858 -2.7721031 0 124200 -2.7721031 -2.7721031 -0.00049076961 -0.00040933959 -0.00049099255 -0.00057197668 -2.7721031 0 124272 -2.7721031 -2.7721031 -1.3526038e-05 1.8477761e-05 -1.5907338e-05 -4.3148538e-05 -2.7721031 0 Loop time of 1.4939 on 1 procs for 709 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 = -2.77198719745 -2.77210308224 -2.77210308224 Force two-norm initial, final = 0.0215287 8.05062e-08 Force max component initial, final = 0.0195405 5.97555e-08 Final line search alpha, max atom move = 0.5 2.98778e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4108 | 1.4108 | 1.4108 | 0.0 | 94.44 Neigh | 0.0023932 | 0.0023932 | 0.0023932 | 0.0 | 0.16 Comm | 0.019235 | 0.019235 | 0.019235 | 0.0 | 1.29 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.06 Other | | 0.06046 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 124272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124272 -2.7728761 -2.7728761 -2.7707812 -4.9983671 4.1392369 -7.4532135 -2.7728761 0 124300 -2.7729062 -2.7729062 -0.46343575 -0.56625713 -0.44201354 -0.38203659 -2.7729062 0 124400 -2.7729086 -2.7729086 0.012408289 0.016006051 0.010382098 0.010836717 -2.7729086 0 124500 -2.7729086 -2.7729086 -0.005510895 -0.0042434534 -0.0061551777 -0.0061340541 -2.7729086 0 124600 -2.7729086 -2.7729086 0.00032189807 -6.9464028e-05 0.00053722461 0.00049793362 -2.7729086 0 124700 -2.7729086 -2.7729086 5.9065189e-05 8.4782435e-05 3.9936606e-05 5.2476525e-05 -2.7729086 0 124758 -2.7729086 -2.7729086 1.5223193e-05 1.2252462e-05 2.9944657e-05 3.4724617e-06 -2.7729086 0 Loop time of 1.04454 on 1 procs for 486 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 = -2.77287614166 -2.77290864723 -2.77290864723 Force two-norm initial, final = 0.0139908 4.51544e-08 Force max component initial, final = 0.0103172 4.14348e-08 Final line search alpha, max atom move = 1 4.14348e-08 Iterations, force evaluations = 486 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98578 | 0.98578 | 0.98578 | 0.0 | 94.38 Neigh | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.19 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 1.29 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.05 Other | | 0.04265 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124758 -2.7729427 -2.7729427 -0.14946599 -5.2634042 5.0918946 -0.27688842 -2.7729427 0 124800 -2.7729445 -2.7729445 -0.00444391 -0.0019190051 -0.0066746201 -0.004738105 -2.7729445 0 124900 -2.7729445 -2.7729445 -2.8769007e-05 0.00028319443 -0.00039369751 2.4196066e-05 -2.7729445 0 125000 -2.7729445 -2.7729445 0.00023677541 0.00051458853 1.6558595e-05 0.00017917909 -2.7729445 0 125100 -2.7729445 -2.7729445 -5.5101921e-06 -5.852108e-07 -6.9347255e-06 -9.01064e-06 -2.7729445 0 125111 -2.7729445 -2.7729445 6.1300294e-07 4.244939e-07 8.0747779e-07 6.0703713e-07 -2.7729445 0 Loop time of 0.856164 on 1 procs for 353 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77294273717 -2.77294450779 -2.77294450779 Force two-norm initial, final = 0.0101434 1.95772e-09 Force max component initial, final = 0.00728465 1.11729e-09 Final line search alpha, max atom move = 0.5 5.58643e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81273 | 0.81273 | 0.81273 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010309 | 0.010309 | 0.010309 | 0.0 | 1.20 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.05 Other | | 0.0326 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125111 -2.772197 -2.772197 2.6639333 0.51805175 0.29759246 7.1761558 -2.772197 0 125200 -2.7722228 -2.7722228 -0.091527148 0.23711921 -0.2450666 -0.26663405 -2.7722228 0 125300 -2.7722236 -2.7722236 -0.13691805 -0.066902946 -0.1547625 -0.18908869 -2.7722236 0 125400 -2.7722236 -2.7722236 0.0056262515 0.030274661 -0.018245472 0.0048495651 -2.7722236 0 125500 -2.7722236 -2.7722236 -0.0066212532 -0.0044525335 -0.0055071386 -0.0099040875 -2.7722236 0 125600 -2.7722236 -2.7722236 -0.0047991766 -0.00333863 -0.0051766425 -0.0058822573 -2.7722236 0 125700 -2.7722236 -2.7722236 -0.0010986441 -0.0013685545 -0.00058663793 -0.0013407398 -2.7722236 0 125800 -2.7722236 -2.7722236 -0.0003856213 -0.00027458768 -0.00038365813 -0.00049861809 -2.7722236 0 125848 -2.7722236 -2.7722236 5.4031466e-05 -7.7600027e-05 0.00024359925 -3.9048245e-06 -2.7722236 0 Loop time of 2.34659 on 1 procs for 737 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77219695774 -2.77222361309 -2.77222361309 Force two-norm initial, final = 0.0103631 4.59491e-07 Force max component initial, final = 0.00993184 3.37206e-07 Final line search alpha, max atom move = 1 3.37206e-07 Iterations, force evaluations = 737 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.24 | 2.24 | 2.24 | 0.0 | 95.46 Neigh | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.08 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 0.89 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.08287 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 125848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125848 -2.7714828 -2.7714828 2.7814979 -4.1549238 5.1756445 7.3237731 -2.7714828 0 125900 -2.7715104 -2.7715104 -0.0030977303 -0.18855755 0.10937772 0.06988664 -2.7715104 0 126000 -2.7715114 -2.7715114 -0.032599186 0.024315209 -0.04091086 -0.081201908 -2.7715114 0 126100 -2.7715114 -2.7715114 0.016329132 0.0093427936 0.008644572 0.031000031 -2.7715114 0 126200 -2.7715114 -2.7715114 0.00084264745 0.0026021541 0.0026437065 -0.0027179183 -2.7715114 0 126300 -2.7715114 -2.7715114 -0.0053675217 -0.012395572 -0.0027794128 -0.00092758041 -2.7715114 0 126400 -2.7715114 -2.7715114 -4.3785053e-05 7.7247229e-06 -4.6727018e-05 -9.2352863e-05 -2.7715114 0 126500 -2.7715114 -2.7715114 6.6961399e-05 3.7959211e-05 0.00018444952 -2.1524537e-05 -2.7715114 0 126559 -2.7715114 -2.7715114 -2.9471405e-08 -4.5812869e-08 7.7323473e-08 -1.1992482e-07 -2.7715114 0 Loop time of 1.96488 on 1 procs for 711 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77148280165 -2.77151142696 -2.77151142696 Force two-norm initial, final = 0.0139822 7.10818e-09 Force max component initial, final = 0.0101377 1.76952e-09 Final line search alpha, max atom move = 0.5 8.84761e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8761 | 1.8761 | 1.8761 | 0.0 | 95.48 Neigh | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.08 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 1.01 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.04 Other | | 0.06639 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126559 -2.7704503 -2.7704503 3.7810158 -4.1154394 5.0203373 10.438149 -2.7704503 0 126600 -2.7705008 -2.7705008 -0.23399479 0.49489 -1.4934844 0.29661002 -2.7705008 0 126700 -2.7705048 -2.7705048 -0.1703656 0.033791629 0.10675407 -0.65164251 -2.7705048 0 126800 -2.7705051 -2.7705051 -0.0077494785 -0.059272221 -0.028645054 0.064668839 -2.7705051 0 126900 -2.7705051 -2.7705051 -0.0010722539 0.056158273 -0.017928353 -0.041446682 -2.7705051 0 127000 -2.7705051 -2.7705051 0.0040532732 0.008505504 0.0040705466 -0.00041623085 -2.7705051 0 127100 -2.7705051 -2.7705051 -0.0012306615 0.00022644654 0.00035435599 -0.0042727871 -2.7705051 0 127200 -2.7705051 -2.7705051 -0.00012082706 -9.5556216e-05 -0.00013375344 -0.00013317153 -2.7705051 0 127244 -2.7705051 -2.7705051 2.2992424e-05 8.0892112e-05 0.00066979319 -0.00068170803 -2.7705051 0 Loop time of 1.97177 on 1 procs for 685 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77045026834 -2.77050514084 -2.77050514084 Force two-norm initial, final = 0.0175021 1.3407e-06 Force max component initial, final = 0.0144511 9.43736e-07 Final line search alpha, max atom move = 1 9.43736e-07 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 95.06 Neigh | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.10 Comm | 0.032973 | 0.032973 | 0.032973 | 0.0 | 1.67 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.04 Other | | 0.06138 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127244 -2.7693525 -2.7693525 3.9615641 -3.5514494 4.1156346 11.320507 -2.7693525 0 127300 -2.7694138 -2.7694138 0.030973519 0.50363419 -0.37505435 -0.035659279 -2.7694138 0 127400 -2.769418 -2.769418 0.39882641 0.84057165 0.26779118 0.0881164 -2.769418 0 127500 -2.7694184 -2.7694184 -0.0038007444 0.027361308 -0.060929566 0.022166024 -2.7694184 0 127600 -2.7694184 -2.7694184 -0.012761194 -0.014964465 -0.012056778 -0.011262338 -2.7694184 0 127700 -2.7694184 -2.7694184 0.043576339 0.037060841 0.019754618 0.073913558 -2.7694184 0 127800 -2.7694184 -2.7694184 -9.2707874e-05 0.00019421748 0.00026327686 -0.00073561796 -2.7694184 0 127900 -2.7694184 -2.7694184 -7.7380852e-06 -3.7516748e-05 -1.7426577e-05 3.172907e-05 -2.7694184 0 127959 -2.7694184 -2.7694184 -4.5757287e-05 -5.2496468e-05 -1.7015343e-05 -6.7760052e-05 -2.7694184 0 Loop time of 1.71167 on 1 procs for 715 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76935253168 -2.76941842161 -2.76941842161 Force two-norm initial, final = 0.017938 1.2823e-07 Force max component initial, final = 0.0156763 9.38244e-08 Final line search alpha, max atom move = 1 9.38244e-08 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 94.50 Neigh | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.09 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 1.63 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.06357 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127959 -2.7683501 -2.7683501 3.8731135 -2.7516075 3.7258502 10.645098 -2.7683501 0 128000 -2.7684019 -2.7684019 0.5655914 0.068237531 1.7136731 -0.085136386 -2.7684019 0 128100 -2.7684049 -2.7684049 -0.10304014 -0.26159302 0.17434676 -0.22187417 -2.7684049 0 128200 -2.7684051 -2.7684051 -0.02098416 -0.024512935 -0.020669867 -0.017769678 -2.7684051 0 128300 -2.7684051 -2.7684051 -0.014742636 -0.0038960866 -0.04222844 0.0018966174 -2.7684051 0 128400 -2.7684051 -2.7684051 0.0031882098 0.00088594198 0.0030513034 0.005627384 -2.7684051 0 128500 -2.7684051 -2.7684051 -6.6970127e-05 0.0035952278 0.003886369 -0.0076825071 -2.7684051 0 128600 -2.7684051 -2.7684051 -0.00038867702 -0.00048679857 -0.00063156047 -4.7672023e-05 -2.7684051 0 128665 -2.7684051 -2.7684051 -1.3632971e-08 -1.2676758e-07 3.3843554e-07 -2.5256687e-07 -2.7684051 0 Loop time of 1.7953 on 1 procs for 706 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76835007642 -2.76840507054 -2.76840507054 Force two-norm initial, final = 0.0165957 2.27595e-08 Force max component initial, final = 0.0147451 4.75566e-09 Final line search alpha, max atom move = 0.5 2.37783e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7102 | 1.7102 | 1.7102 | 0.0 | 95.26 Neigh | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.12 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 1.09 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.04 Other | | 0.06237 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128665 -2.7675084 -2.7675084 3.0875757 -2.3857369 2.7424566 8.9060074 -2.7675084 0 128700 -2.7675447 -2.7675447 -0.25823197 -0.40009968 -0.425019 0.050422755 -2.7675447 0 128800 -2.7675468 -2.7675468 0.029264397 0.013534451 0.039281204 0.034977537 -2.7675468 0 128900 -2.7675468 -2.7675468 0.00057575094 0.0032507727 0.015327691 -0.016851211 -2.7675468 0 129000 -2.7675468 -2.7675468 -0.015650055 -0.02164735 -0.022228744 -0.0030740702 -2.7675468 0 129067 -2.7675468 -2.7675468 -0.00044916026 -0.0010452403 -0.00031710137 1.4860856e-05 -2.7675468 0 Loop time of 0.969764 on 1 procs for 402 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76750844703 -2.76754684099 -2.76754684099 Force two-norm initial, final = 0.0137555 1.57058e-06 Force max component initial, final = 0.0123392 1.44858e-06 Final line search alpha, max atom move = 1 1.44858e-06 Iterations, force evaluations = 402 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90995 | 0.90995 | 0.90995 | 0.0 | 93.83 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.16 Comm | 0.011075 | 0.011075 | 0.011075 | 0.0 | 1.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.05 Other | | 0.04659 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129067 -2.7668766 -2.7668766 2.4509718 -1.4741816 2.0874554 6.7396417 -2.7668766 0 129100 -2.7668978 -2.7668978 0.019498308 0.021468321 -0.065725399 0.102752 -2.7668978 0 129200 -2.7668986 -2.7668986 0.03059321 0.058238534 0.010815328 0.022725768 -2.7668986 0 129300 -2.7668986 -2.7668986 -0.0061898245 -0.014166798 -0.0077155735 0.0033128976 -2.7668986 0 129400 -2.7668986 -2.7668986 0.0011782772 -0.007412841 0.015474022 -0.0045263497 -2.7668986 0 129500 -2.7668986 -2.7668986 0.0036778513 -0.0030896469 0.011907311 0.0022158895 -2.7668986 0 129600 -2.7668986 -2.7668986 -0.00076955351 0.00071849158 -0.0028197164 -0.00020743574 -2.7668986 0 129700 -2.7668986 -2.7668986 0.0002759822 -1.7199613e-05 0.00067543941 0.00016970681 -2.7668986 0 129771 -2.7668986 -2.7668986 2.7732724e-06 -1.664038e-05 2.2527458e-05 2.4327393e-06 -2.7668986 0 Loop time of 2.26305 on 1 procs for 704 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76687659426 -2.7668986231 -2.7668986231 Force two-norm initial, final = 0.0103106 8.4189e-08 Force max component initial, final = 0.00933962 3.12223e-08 Final line search alpha, max atom move = 0.5 1.56112e-08 Iterations, force evaluations = 704 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1126 | 2.1126 | 2.1126 | 0.0 | 93.35 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.03 Comm | 0.048134 | 0.048134 | 0.048134 | 0.0 | 2.13 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.04 Other | | 0.1006 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129771 -2.7664695 -2.7664695 1.5510707 -0.87749333 1.2883229 4.2423827 -2.7664695 0 129800 -2.7664775 -2.7664775 0.10637515 -0.27994739 0.049249826 0.54982302 -2.7664775 0 129900 -2.7664782 -2.7664782 0.018139349 -0.031945695 0.096299762 -0.00993602 -2.7664782 0 130000 -2.7664782 -2.7664782 -0.0011036183 0.0063016644 -0.0066741213 -0.0029383981 -2.7664782 0 130100 -2.7664782 -2.7664782 -0.00037910537 -0.00092307652 -0.00079329375 0.00057905417 -2.7664782 0 130199 -2.7664782 -2.7664782 -5.1367754e-06 3.3280401e-05 -8.9461319e-05 4.0770592e-05 -2.7664782 0 Loop time of 1.05796 on 1 procs for 428 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76646947534 -2.76647824807 -2.76647824807 Force two-norm initial, final = 0.00646443 1.5892e-07 Force max component initial, final = 0.00587994 1.24005e-07 Final line search alpha, max atom move = 1 1.24005e-07 Iterations, force evaluations = 428 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 1.08 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.03589 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 130199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130199 -2.7663001 -2.7663001 0.78954915 -0.066002756 0.72259083 1.7120594 -2.7663001 0 130200 -2.7663002 -2.7663002 -0.29982665 -0.57117699 -0.2598426 -0.068460373 -2.7663002 0 130300 -2.7663015 -2.7663015 -0.074287867 -0.11734501 -0.026589044 -0.078929544 -2.7663015 0 130400 -2.7663016 -2.7663016 0.030915733 0.02345116 0.027810889 0.04148515 -2.7663016 0 130500 -2.7663016 -2.7663016 -0.009658702 -0.0047329146 -0.016010354 -0.0082328374 -2.7663016 0 130600 -2.7663016 -2.7663016 0.001646913 0.0014007615 0.0018174725 0.0017225049 -2.7663016 0 130700 -2.7663016 -2.7663016 -3.099494e-05 -0.00013961244 -0.00034987283 0.00039650045 -2.7663016 0 130770 -2.7663016 -2.7663016 1.1631799e-06 1.3225742e-06 3.6077487e-06 -1.4407833e-06 -2.7663016 0 Loop time of 1.34806 on 1 procs for 571 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76630014542 -2.76630156576 -2.76630156576 Force two-norm initial, final = 0.00265397 6.93905e-09 Force max component initial, final = 0.00237316 5.00108e-09 Final line search alpha, max atom move = 1 5.00108e-09 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 1.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.05496 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 130770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130770 -2.7663766 -2.7663766 -0.50672891 0.11916931 -0.62117779 -1.0181782 -2.7663766 0 130800 -2.7663771 -2.7663771 0.0074556332 0.080692218 -0.14347256 0.085147237 -2.7663771 0 130900 -2.7663772 -2.7663772 -0.00068656498 0.01920075 -0.035564845 0.014304401 -2.7663772 0 131000 -2.7663772 -2.7663772 -0.00014109559 0.00091613942 -0.0030484504 0.0017090242 -2.7663772 0 131100 -2.7663772 -2.7663772 0.0001029378 -4.5247787e-05 -0.00092675781 0.001280819 -2.7663772 0 131200 -2.7663772 -2.7663772 -0.0006666113 0.00012610826 -0.00086961693 -0.0012563252 -2.7663772 0 131221 -2.7663772 -2.7663772 -7.591625e-05 0.00012216155 -0.00019656177 -0.00015334853 -2.7663772 0 Loop time of 0.928244 on 1 procs for 451 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76637663638 -2.76637718489 -2.76637718489 Force two-norm initial, final = 0.00170805 4.99804e-07 Force max component initial, final = 0.00141142 2.72472e-07 Final line search alpha, max atom move = 1 2.72472e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87868 | 0.87868 | 0.87868 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 1.25 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.03742 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 131221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131221 -2.7667063 -2.7667063 -1.2509285 0.74454622 -1.0188004 -3.4785314 -2.7667063 0 131300 -2.7667126 -2.7667126 -0.019108293 -0.013963881 -0.014994481 -0.028366516 -2.7667126 0 131400 -2.7667126 -2.7667126 0.0065231207 0.0092567969 0.0072444172 0.0030681481 -2.7667126 0 131500 -2.7667126 -2.7667126 -0.00011853633 -0.00033276847 -0.00024501639 0.00022217589 -2.7667126 0 131600 -2.7667126 -2.7667126 2.7270655e-07 -2.5663404e-06 2.2893265e-07 3.1555274e-06 -2.7667126 0 131700 -2.7667126 -2.7667126 -2.0089238e-08 1.1517529e-06 -4.9306021e-07 -7.1896042e-07 -2.7667126 0 131800 -2.7667126 -2.7667126 -5.1652007e-08 -5.0943063e-08 -7.0590361e-08 -3.3422596e-08 -2.7667126 0 131888 -2.7667126 -2.7667126 6.0761687e-08 -6.2559389e-08 2.2055761e-07 2.4286838e-08 -2.7667126 0 Loop time of 1.63676 on 1 procs for 667 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76670634221 -2.76671260922 -2.76671260922 Force two-norm initial, final = 0.005296 3.31994e-10 Force max component initial, final = 0.00482184 3.05707e-10 Final line search alpha, max atom move = 1 3.05707e-10 Iterations, force evaluations = 667 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5434 | 1.5434 | 1.5434 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 1.18 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.05 Other | | 0.07313 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 131888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131888 -2.7672605 -2.7672605 -2.0807871 1.2752145 -1.7327242 -5.7848514 -2.7672605 0 131900 -2.7672749 -2.7672749 -0.14636362 0.04042405 -0.29082344 -0.18869147 -2.7672749 0 132000 -2.7672782 -2.7672782 -0.040432673 0.10938254 -0.12824386 -0.1024367 -2.7672782 0 132100 -2.7672782 -2.7672782 -0.018447654 -0.0073154644 -0.026789098 -0.021238399 -2.7672782 0 132200 -2.7672782 -2.7672782 -0.0088938844 -0.011999504 -0.0088663285 -0.0058158209 -2.7672782 0 132300 -2.7672782 -2.7672782 0.0002502134 -0.00017468723 0.00047272586 0.00045260157 -2.7672782 0 132376 -2.7672782 -2.7672782 -0.0001382175 -0.0001995284 -3.8771239e-05 -0.00017635285 -2.7672782 0 Loop time of 2.09225 on 1 procs for 488 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76726052232 -2.76727819912 -2.76727819912 Force two-norm initial, final = 0.00883262 3.92566e-07 Force max component initial, final = 0.00801809 2.76504e-07 Final line search alpha, max atom move = 1 2.76504e-07 Iterations, force evaluations = 488 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0136 | 2.0136 | 2.0136 | 0.0 | 96.24 Neigh | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.04 Comm | 0.014543 | 0.014543 | 0.014543 | 0.0 | 0.70 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.03 Other | | 0.06255 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 132376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132376 -2.7680258 -2.7680258 -2.2815572 2.5320993 -2.125494 -7.2512769 -2.7680258 0 132400 -2.7680542 -2.7680542 0.64492493 1.1410013 -0.093521294 0.88729478 -2.7680542 0 132500 -2.7680579 -2.7680579 -0.066982018 0.196069 -0.12945824 -0.26755681 -2.7680579 0 132600 -2.768058 -2.768058 0.027399886 0.040364502 0.019859308 0.021975849 -2.768058 0 132700 -2.768058 -2.768058 0.00066644166 0.0054651895 0.00061544059 -0.0040813051 -2.768058 0 132800 -2.768058 -2.768058 -0.0025062385 -0.0045144594 -0.0068966396 0.0038923836 -2.768058 0 132900 -2.768058 -2.768058 0.0012932851 0.003972921 0.00071827025 -0.00081133584 -2.768058 0 133000 -2.768058 -2.768058 -0.00080964791 -0.0007702656 -0.0012237509 -0.00043492723 -2.768058 0 133082 -2.768058 -2.768058 -8.044511e-08 -3.7978939e-07 5.5952955e-07 -4.210755e-07 -2.768058 0 Loop time of 1.98653 on 1 procs for 706 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76802580709 -2.76805803626 -2.76805803626 Force two-norm initial, final = 0.0114205 6.7694e-08 Force max component initial, final = 0.0100491 2.08388e-08 Final line search alpha, max atom move = 0.5 1.04194e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.87 | 1.87 | 1.87 | 0.0 | 94.13 Neigh | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.05 Comm | 0.021007 | 0.021007 | 0.021007 | 0.0 | 1.06 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.05 Other | | 0.09344 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 133082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133082 -2.7689701 -2.7689701 -3.0297455 2.7842448 -2.9949587 -8.8785224 -2.7689701 0 133100 -2.7690091 -2.7690091 0.31689719 -0.32375933 0.27181299 1.0026379 -2.7690091 0 133200 -2.7690154 -2.7690154 0.17518674 -0.032256519 0.33746899 0.22034774 -2.7690154 0 133300 -2.7690158 -2.7690158 -0.010745879 -0.043243896 0.045436598 -0.034430337 -2.7690158 0 133400 -2.7690158 -2.7690158 -0.015411408 -0.012810941 -0.0094529689 -0.023970314 -2.7690158 0 133500 -2.7690158 -2.7690158 -0.0027885184 0.0088703793 -0.0030643505 -0.014171584 -2.7690158 0 133600 -2.7690158 -2.7690158 0.0005987513 0.0095341524 0.0018462869 -0.0095841854 -2.7690158 0 133700 -2.7690158 -2.7690158 0.00038827146 0.00040706238 0.0016908222 -0.00093307023 -2.7690158 0 133800 -2.7690158 -2.7690158 -0.00030541803 0.00015185614 -0.00043505931 -0.00063305092 -2.7690158 0 133900 -2.7690158 -2.7690158 8.1293772e-05 -0.00012763859 0.00039789507 -2.6375163e-05 -2.7690158 0 134000 -2.7690158 -2.7690158 0.00012597217 0.00020026097 3.7402006e-05 0.00014025354 -2.7690158 0 134100 -2.7690158 -2.7690158 -2.579185e-06 -7.8122429e-06 -6.9473561e-06 7.0220439e-06 -2.7690158 0 134138 -2.7690158 -2.7690158 -4.8242367e-07 2.1181003e-06 -6.345144e-06 2.7797727e-06 -2.7690158 0 Loop time of 3.31302 on 1 procs for 1056 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7689700895 -2.76901583031 -2.76901583031 Force two-norm initial, final = 0.0139993 1.13264e-08 Force max component initial, final = 0.0123019 8.79035e-09 Final line search alpha, max atom move = 0.5 4.39517e-09 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1353 | 3.1353 | 3.1353 | 0.0 | 94.64 Neigh | 0.0023596 | 0.0023596 | 0.0023596 | 0.0 | 0.07 Comm | 0.034046 | 0.034046 | 0.034046 | 0.0 | 1.03 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.05 Other | | 0.1394 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134138 -2.7700203 -2.7700203 -3.8494576 2.4196978 -3.4106704 -10.5574 -2.7700203 0 134200 -2.7700754 -2.7700754 -0.48243768 -0.52396091 -1.0593006 0.13594849 -2.7700754 0 134300 -2.7700794 -2.7700794 -0.26434025 -0.23431523 -0.53317129 -0.025534241 -2.7700794 0 134400 -2.7700801 -2.7700801 -0.039611452 -0.028345648 0.013176052 -0.10366476 -2.7700801 0 134500 -2.7700802 -2.7700802 0.0028995946 0.0077677764 -0.0041764482 0.0051074556 -2.7700802 0 134600 -2.7700802 -2.7700802 0.004465748 0.0099886665 0.001751205 0.0016573727 -2.7700802 0 134695 -2.7700802 -2.7700802 0.00058275263 0.00084887314 0.00048500036 0.00041438438 -2.7700802 0 Loop time of 1.53117 on 1 procs for 557 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77002034195 -2.77008022571 -2.77008022571 Force two-norm initial, final = 0.0162141 1.47432e-06 Force max component initial, final = 0.014625 1.17545e-06 Final line search alpha, max atom move = 1 1.17545e-06 Iterations, force evaluations = 557 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4527 | 1.4527 | 1.4527 | 0.0 | 94.87 Neigh | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.11 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 1.18 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.05793 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134695 -2.7710627 -2.7710627 -3.5331123 3.5374715 -4.365899 -9.7709092 -2.7710627 0 134700 -2.7710979 -2.7710979 1.2180505 3.8430699 5.1374194 -5.3263378 -2.7710979 0 134800 -2.7711169 -2.7711169 -0.030234898 -0.030154247 -0.036450358 -0.02410009 -2.7711169 0 134900 -2.771117 -2.771117 -0.034904477 -0.0053580707 -0.03820738 -0.06114798 -2.771117 0 135000 -2.771117 -2.771117 -2.1505554e-05 0.0001069342 -1.9522271e-05 -0.00015192859 -2.771117 0 135020 -2.771117 -2.771117 0.00010056752 0.00013140067 0.00017839663 -8.0947441e-06 -2.771117 0 Loop time of 0.881095 on 1 procs for 325 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77106273249 -2.77111697421 -2.77111697421 Force two-norm initial, final = 0.0160631 3.08061e-07 Force max component initial, final = 0.0135316 2.47032e-07 Final line search alpha, max atom move = 1 2.47032e-07 Iterations, force evaluations = 325 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83328 | 0.83328 | 0.83328 | 0.0 | 94.57 Neigh | 0.0030169 | 0.0030169 | 0.0030169 | 0.0 | 0.34 Comm | 0.010384 | 0.010384 | 0.010384 | 0.0 | 1.18 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.05 Other | | 0.0339 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 135020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135020 -2.7718791 -2.7718791 -2.8834135 3.6649137 -4.7110893 -7.6040647 -2.7718791 0 135100 -2.771912 -2.771912 0.11310536 0.50362814 0.13287439 -0.29718646 -2.771912 0 135200 -2.7719126 -2.7719126 -0.0049094831 -0.012939492 0.042612101 -0.044401058 -2.7719126 0 135300 -2.7719126 -2.7719126 -0.0051369115 -0.010965112 0.0050751453 -0.0095207676 -2.7719126 0 135400 -2.7719126 -2.7719126 -3.9467596e-05 0.0025061064 -0.014828526 0.012204017 -2.7719126 0 135500 -2.7719126 -2.7719126 -0.00022156582 -0.00035550777 -0.00019021776 -0.00011897195 -2.7719126 0 135600 -2.7719126 -2.7719126 -7.4576596e-08 5.2594254e-06 2.6114575e-06 -8.0946127e-06 -2.7719126 0 135700 -2.7719126 -2.7719126 1.6413137e-06 1.707444e-06 2.7814967e-06 4.3500044e-07 -2.7719126 0 135726 -2.7719126 -2.7719126 8.8278413e-10 1.5506667e-09 5.51538e-10 5.4614765e-10 -2.7719126 0 Loop time of 2.3179 on 1 procs for 706 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77187909534 -2.77191257526 -2.77191257526 Force two-norm initial, final = 0.0137106 1.12442e-10 Force max component initial, final = 0.0105283 2.38865e-11 Final line search alpha, max atom move = 0.5 1.19433e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1883 | 2.1883 | 2.1883 | 0.0 | 94.41 Neigh | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.10 Comm | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.95 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.04 Other | | 0.1041 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135726 -2.7722119 -2.7722119 -1.0264753 4.6447511 -4.7310418 -2.9931352 -2.7722119 0 135800 -2.7722182 -2.7722182 -0.035989679 -0.09409795 -0.11050135 0.096630266 -2.7722182 0 135900 -2.7722184 -2.7722184 -0.0051209529 -0.02055581 -0.027565561 0.032758512 -2.7722184 0 136000 -2.7722184 -2.7722184 0.00065812035 -0.0047430142 -0.0041655535 0.010882929 -2.7722184 0 136100 -2.7722184 -2.7722184 -0.00010070614 -0.0005811149 0.0016968695 -0.001417873 -2.7722184 0 136200 -2.7722184 -2.7722184 -0.00030093777 -0.00028669734 -0.00043570031 -0.00018041567 -2.7722184 0 136300 -2.7722184 -2.7722184 2.3184538e-06 6.1373331e-06 -2.5822177e-06 3.400246e-06 -2.7722184 0 136309 -2.7722184 -2.7722184 -8.7116191e-07 -9.3485783e-07 -7.9142065e-07 -8.8720725e-07 -2.7722184 0 Loop time of 1.56441 on 1 procs for 583 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77221192787 -2.77221836003 -2.77221836003 Force two-norm initial, final = 0.0101386 2.41245e-09 Force max component initial, final = 0.00654917 1.29373e-09 Final line search alpha, max atom move = 1 1.29373e-09 Iterations, force evaluations = 583 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 1.17 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.05 Other | | 0.06038 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136309 -2.7718048 -2.7718048 1.5007908 4.9061905 -4.3164542 3.9126361 -2.7718048 0 136400 -2.771814 -2.771814 0.02063644 0.035777392 0.013880084 0.012251843 -2.771814 0 136500 -2.771814 -2.771814 -0.0019773149 -0.0067470571 -0.002100605 0.0029157173 -2.771814 0 136567 -2.771814 -2.771814 -3.75999e-05 -5.5102055e-05 -6.7322217e-05 9.6245727e-06 -2.771814 0 Loop time of 0.798872 on 1 procs for 258 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77180476507 -2.77181399978 -2.77181399978 Force two-norm initial, final = 0.0106546 1.59859e-07 Force max component initial, final = 0.00679119 9.3216e-08 Final line search alpha, max atom move = 1 9.3216e-08 Iterations, force evaluations = 258 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76386 | 0.76386 | 0.76386 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079198 | 0.0079198 | 0.0079198 | 0.0 | 0.99 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.04 Other | | 0.02676 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136567 -2.770567 -2.770567 4.4395941 4.6966236 -3.4984782 12.120637 -2.770567 0 136600 -2.7706356 -2.7706356 -0.66441902 0.72773783 -1.7782519 -0.94274293 -2.7706356 0 136700 -2.7706413 -2.7706413 0.31426336 -0.16805534 0.63121949 0.47962593 -2.7706413 0 136800 -2.7706419 -2.7706419 -0.073078698 -0.013698656 -0.1196097 -0.085927734 -2.7706419 0 136900 -2.770642 -2.770642 0.036273619 0.022301628 0.053521103 0.032998125 -2.770642 0 137000 -2.770642 -2.770642 -0.0096304873 -0.031177552 0.013911259 -0.01162517 -2.770642 0 137100 -2.770642 -2.770642 -0.0076003379 -0.0018662739 -0.012391743 -0.0085429966 -2.770642 0 137200 -2.770642 -2.770642 -0.0081647397 -0.018533125 -0.0084090158 0.0024479211 -2.770642 0 137300 -2.770642 -2.770642 0.0012256077 -0.00054711218 -0.0034199169 0.0076438521 -2.770642 0 137400 -2.770642 -2.770642 0.00011347118 4.9216204e-06 5.3425022e-05 0.00028206689 -2.770642 0 137449 -2.770642 -2.770642 0.00034339306 0.00062804371 0.0005441203 -0.00014198484 -2.770642 0 Loop time of 2.62137 on 1 procs for 882 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77056695114 -2.77064198341 -2.77064198341 Force two-norm initial, final = 0.0192336 1.17284e-06 Force max component initial, final = 0.016779 8.69595e-07 Final line search alpha, max atom move = 1 8.69595e-07 Iterations, force evaluations = 882 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4976 | 2.4976 | 2.4976 | 0.0 | 95.28 Neigh | 0.0021632 | 0.0021632 | 0.0021632 | 0.0 | 0.08 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 1.08 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.05 Other | | 0.09178 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137449 -2.7686841 -2.7686841 7.0018054 4.0670779 -2.6435076 19.581846 -2.7686841 0 137500 -2.7688583 -2.7688583 -0.56641305 -0.19513765 -0.79843094 -0.70567057 -2.7688583 0 137600 -2.7688669 -2.7688669 -0.064596836 -0.34078231 -0.27883826 0.42583007 -2.7688669 0 137700 -2.7688675 -2.7688675 -0.0015797493 -0.069215047 0.034219737 0.030256061 -2.7688675 0 137800 -2.7688676 -2.7688676 -0.0092876052 -0.016229571 -0.0077552892 -0.0038779551 -2.7688676 0 137900 -2.7688676 -2.7688676 -0.0034085681 -0.0020115776 -0.0024271319 -0.0057869949 -2.7688676 0 138000 -2.7688676 -2.7688676 -0.00022305408 -0.00018751736 -0.00046870059 -1.2944287e-05 -2.7688676 0 138100 -2.7688676 -2.7688676 -4.4866768e-07 -2.8426727e-05 -5.3737478e-06 3.2454472e-05 -2.7688676 0 138165 -2.7688676 -2.7688676 -6.1246933e-09 5.1719787e-09 -2.2544446e-08 -1.001613e-09 -2.7688676 0 Loop time of 2.3711 on 1 procs for 716 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76868407633 -2.76886761688 -2.76886761688 Force two-norm initial, final = 0.0289611 6.34055e-10 Force max component initial, final = 0.0271156 1.21861e-10 Final line search alpha, max atom move = 0.5 6.09307e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2422 | 2.2422 | 2.2422 | 0.0 | 94.57 Neigh | 0.0058222 | 0.0058222 | 0.0058222 | 0.0 | 0.25 Comm | 0.035359 | 0.035359 | 0.035359 | 0.0 | 1.49 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.0866 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 138165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138165 -2.7664736 -2.7664736 8.2743446 2.33794 -1.7080127 24.193106 -2.7664736 0 138200 -2.7667286 -2.7667286 -2.1496551 -0.91641343 -1.3367907 -4.1957612 -2.7667286 0 138300 -2.7667398 -2.7667398 0.138587 0.13141227 0.18794141 0.096407309 -2.7667398 0 138400 -2.76674 -2.76674 -0.063860667 -0.089339034 -0.093919002 -0.0083239654 -2.76674 0 138500 -2.7667401 -2.7667401 0.0063771959 0.01329112 0.0068898407 -0.0010493728 -2.7667401 0 138600 -2.7667401 -2.7667401 -0.000390575 0.0012615599 -3.983324e-05 -0.0023934516 -2.7667401 0 138700 -2.7667401 -2.7667401 -8.4454811e-05 -0.00016976271 -0.00021354775 0.00012994603 -2.7667401 0 138800 -2.7667401 -2.7667401 8.5922435e-05 8.7340459e-05 0.00012938242 4.1044422e-05 -2.7667401 0 138871 -2.7667401 -2.7667401 -7.922122e-10 -1.3933376e-07 6.8483426e-08 6.8473695e-08 -2.7667401 0 Loop time of 1.95436 on 1 procs for 706 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 = -2.76647355936 -2.76674008123 -2.76674008123 Force two-norm initial, final = 0.0350555 3.88729e-09 Force max component initial, final = 0.0335156 8.97629e-10 Final line search alpha, max atom move = 0.5 4.48815e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8524 | 1.8524 | 1.8524 | 0.0 | 94.78 Neigh | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 0.18 Comm | 0.023226 | 0.023226 | 0.023226 | 0.0 | 1.19 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.06 Other | | 0.07392 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 138871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138871 -2.7642035 -2.7642035 9.0747288 1.1860169 -0.94978589 26.987955 -2.7642035 0 138900 -2.7644962 -2.7644962 -0.023281745 0.687815 -0.4016923 -0.35596793 -2.7644962 0 139000 -2.764514 -2.764514 -0.084742747 0.012528768 0.31047162 -0.57722863 -2.764514 0 139100 -2.7645146 -2.7645146 -0.044457615 -0.25656174 -0.11128288 0.23447177 -2.7645146 0 139200 -2.7645147 -2.7645147 0.0083398173 0.01785319 -0.010859453 0.018025714 -2.7645147 0 139300 -2.7645147 -2.7645147 -0.0030305759 -0.0078931601 0.0090293568 -0.010227925 -2.7645147 0 139400 -2.7645147 -2.7645147 -0.0052188467 -0.0049585899 0.0029655142 -0.013663464 -2.7645147 0 139500 -2.7645147 -2.7645147 -0.0017511685 -0.00011018682 -0.0024803898 -0.0026629289 -2.7645147 0 139600 -2.7645147 -2.7645147 0.0035072534 0.0028348588 0.0056608069 0.0020260945 -2.7645147 0 139700 -2.7645147 -2.7645147 0.00085331395 0.00093963984 -0.0024418844 0.0040621864 -2.7645147 0 139800 -2.7645147 -2.7645147 -0.00029805486 -0.00020654212 -0.00040218073 -0.00028544174 -2.7645147 0 139900 -2.7645147 -2.7645147 4.3383064e-06 3.384189e-05 -6.2958542e-06 -1.4531117e-05 -2.7645147 0 139936 -2.7645147 -2.7645147 -4.6018602e-08 7.2535446e-08 -9.1306687e-08 -1.1928457e-07 -2.7645147 0 Loop time of 3.14232 on 1 procs for 1065 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76420353791 -2.76451472411 -2.76451472411 Force two-norm initial, final = 0.0388391 4.01587e-09 Force max component initial, final = 0.0374068 8.98174e-10 Final line search alpha, max atom move = 0.5 4.49087e-10 Iterations, force evaluations = 1065 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9903 | 2.9903 | 2.9903 | 0.0 | 95.16 Neigh | 0.0038209 | 0.0038209 | 0.0038209 | 0.0 | 0.12 Comm | 0.034199 | 0.034199 | 0.034199 | 0.0 | 1.09 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.05 Other | | 0.1122 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 139936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139936 -2.7620576 -2.7620576 9.2506114 0.99620614 -0.37485743 27.130486 -2.7620576 0 140000 -2.7623622 -2.7623622 -0.54757834 -0.24814355 -0.46366151 -0.93092996 -2.7623622 0 140100 -2.762365 -2.762365 -0.025501158 -0.039966655 -0.053978495 0.017441676 -2.762365 0 140200 -2.7623651 -2.7623651 0.018186346 0.010103231 0.015381667 0.029074138 -2.7623651 0 140300 -2.7623651 -2.7623651 0.011337628 0.020265423 0.012424579 0.0013228822 -2.7623651 0 140400 -2.7623651 -2.7623651 0.001621785 0.0034329819 0.00051805919 0.00091431383 -2.7623651 0 140500 -2.7623651 -2.7623651 0.0010737624 0.0029448953 -0.00046844714 0.00074483898 -2.7623651 0 140595 -2.7623651 -2.7623651 2.6313677e-05 -0.00017225387 2.1363072e-05 0.00022983183 -2.7623651 0 Loop time of 1.77916 on 1 procs for 659 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 = -2.76205764976 -2.76236514559 -2.76236514559 Force two-norm initial, final = 0.0389904 4.11009e-07 Force max component initial, final = 0.037626 3.18732e-07 Final line search alpha, max atom move = 1 3.18732e-07 Iterations, force evaluations = 659 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6859 | 1.6859 | 1.6859 | 0.0 | 94.76 Neigh | 0.0032544 | 0.0032544 | 0.0032544 | 0.0 | 0.18 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 1.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.05 Other | | 0.06774 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 140595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140595 -2.7601485 -2.7601485 8.3407177 -0.12823728 -0.22562057 25.376011 -2.7601485 0 140600 -2.760319 -2.760319 -13.548829 -11.617519 -10.960486 -18.068482 -2.760319 0 140700 -2.7604142 -2.7604142 -0.10738686 -0.39607889 0.22427653 -0.15035821 -2.7604142 0 140800 -2.7604148 -2.7604148 -0.098300501 -0.082104901 -0.068642689 -0.14415391 -2.7604148 0 140900 -2.7604149 -2.7604149 0.0029568369 0.030884057 -0.075554169 0.053540623 -2.7604149 0 141000 -2.7604149 -2.7604149 0.00042422192 -0.0031377439 0.0019019976 0.0025084121 -2.7604149 0 141100 -2.7604149 -2.7604149 -0.00022493284 3.7580367e-05 0.0013095037 -0.0020218826 -2.7604149 0 141200 -2.7604149 -2.7604149 0.00016549532 0.00030878999 -0.00064677736 0.00083447335 -2.7604149 0 141300 -2.7604149 -2.7604149 -5.9826522e-07 -3.5132961e-05 1.0534422e-05 2.2803744e-05 -2.7604149 0 141372 -2.7604149 -2.7604149 9.1026367e-06 -9.553039e-07 1.2259337e-05 1.6003877e-05 -2.7604149 0 Loop time of 2.34143 on 1 procs for 777 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76014849657 -2.76041489485 -2.76041489485 Force two-norm initial, final = 0.0364275 2.26294e-07 Force max component initial, final = 0.0352152 4.57138e-08 Final line search alpha, max atom move = 0.5 2.28569e-08 Iterations, force evaluations = 777 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1851 | 2.1851 | 2.1851 | 0.0 | 93.32 Neigh | 0.0034957 | 0.0034957 | 0.0034957 | 0.0 | 0.15 Comm | 0.040696 | 0.040696 | 0.040696 | 0.0 | 1.74 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.05 Other | | 0.1109 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 141372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141372 -2.7584789 -2.7584789 7.4079451 -0.71122234 0.0099780355 22.925079 -2.7584789 0 141400 -2.7586801 -2.7586801 2.5912893 3.3314839 3.0044287 1.4379553 -2.7586801 0 141500 -2.7586931 -2.7586931 -0.11244875 0.24209341 -0.41191295 -0.16752672 -2.7586931 0 141600 -2.758695 -2.758695 -0.076684891 -0.25220757 -0.20746305 0.22961595 -2.758695 0 141700 -2.7586957 -2.7586957 0.14071241 0.044968504 0.18196189 0.19520683 -2.7586957 0 141800 -2.7586958 -2.7586958 0.030386341 0.043934432 0.041314471 0.0059101203 -2.7586958 0 141900 -2.7586958 -2.7586958 1.0780555e-05 0.00034895526 0.00049632014 -0.00081293374 -2.7586958 0 142000 -2.7586958 -2.7586958 -0.00015793391 -0.00012194619 -8.8102859e-05 -0.00026375267 -2.7586958 0 142013 -2.7586958 -2.7586958 1.1426162e-05 8.161165e-07 -3.9712938e-06 3.7433664e-05 -2.7586958 0 Loop time of 1.80429 on 1 procs for 641 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75847892552 -2.75869584152 -2.75869584152 Force two-norm initial, final = 0.0329079 6.26452e-08 Force max component initial, final = 0.0318324 5.19769e-08 Final line search alpha, max atom move = 1 5.19769e-08 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.713 | 1.713 | 1.713 | 0.0 | 94.94 Neigh | 0.0035281 | 0.0035281 | 0.0035281 | 0.0 | 0.20 Comm | 0.0206 | 0.0206 | 0.0206 | 0.0 | 1.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.0662 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 142013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142013 -2.757051 -2.757051 6.0354285 -1.2971474 -0.11978573 19.523219 -2.757051 0 142100 -2.7572133 -2.7572133 -0.81737126 -0.60743557 -0.56499741 -1.2796808 -2.7572133 0 142200 -2.7572137 -2.7572137 0.012834399 0.03538054 -0.0059004888 0.0090231447 -2.7572137 0 142300 -2.7572137 -2.7572137 -0.0012671243 -0.0036685622 -0.001257633 0.0011248223 -2.7572137 0 142400 -2.7572137 -2.7572137 -0.0022825584 -0.0030893803 -0.0019671944 -0.0017911005 -2.7572137 0 142500 -2.7572137 -2.7572137 -0.00083623862 -0.00089095838 -0.00092316348 -0.00069459399 -2.7572137 0 142570 -2.7572137 -2.7572137 -0.0001412429 -0.00015813725 -0.00022329333 -4.2298111e-05 -2.7572137 0 Loop time of 1.43051 on 1 procs for 557 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 = -2.75705095349 -2.75721373752 -2.75721373752 Force two-norm initial, final = 0.0280955 3.85511e-07 Force max component initial, final = 0.0271233 3.10352e-07 Final line search alpha, max atom move = 1 3.10352e-07 Iterations, force evaluations = 557 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 93.44 Neigh | 0.0030925 | 0.0030925 | 0.0030925 | 0.0 | 0.22 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 1.24 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.05 Other | | 0.07224 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 142570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142570 -2.7558574 -2.7558574 5.0022205 -1.370191 -0.098847804 16.4757 -2.7558574 0 142600 -2.7559621 -2.7559621 0.53590652 0.57219456 1.0262212 0.0093038162 -2.7559621 0 142700 -2.7559724 -2.7559724 -0.0032031819 0.2312617 0.14834938 -0.38922063 -2.7559724 0 142800 -2.7559739 -2.7559739 0.041133553 0.144167 -0.17784002 0.15707367 -2.7559739 0 142900 -2.7559742 -2.7559742 0.038992504 0.029361861 0.09342692 -0.0058112672 -2.7559742 0 143000 -2.7559743 -2.7559743 0.0093779892 0.0063054013 -0.001711398 0.023539964 -2.7559743 0 143100 -2.7559743 -2.7559743 0.0029553657 0.0084522424 -5.1803513e-05 0.00046565835 -2.7559743 0 143200 -2.7559743 -2.7559743 0.0030885097 -0.00072555366 0.01025782 -0.00026673783 -2.7559743 0 143300 -2.7559743 -2.7559743 0.00033367973 -0.0014669306 0.00031977441 0.0021481954 -2.7559743 0 143349 -2.7559743 -2.7559743 1.0922381e-05 -6.5800711e-06 7.7879321e-05 -3.8532107e-05 -2.7559743 0 Loop time of 2.12531 on 1 procs for 779 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75585736198 -2.75597426583 -2.75597426583 Force two-norm initial, final = 0.0237373 1.40459e-07 Force max component initial, final = 0.0229005 1.08288e-07 Final line search alpha, max atom move = 0.5 5.41438e-08 Iterations, force evaluations = 779 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9935 | 1.9935 | 1.9935 | 0.0 | 93.80 Neigh | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.13 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 1.14 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.1037 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 143349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143349 -2.7548804 -2.7548804 4.3764411 -0.9991899 0.10401785 14.024495 -2.7548804 0 143400 -2.7549562 -2.7549562 0.018807925 1.0524653 0.38734644 -1.383388 -2.7549562 0 143500 -2.7549622 -2.7549622 0.31760918 0.57981683 -0.033676815 0.40668752 -2.7549622 0 143600 -2.7549633 -2.7549633 0.06042458 0.11123887 0.0024363966 0.06759848 -2.7549633 0 143700 -2.7549633 -2.7549633 -0.0086454151 -0.016727954 0.00098063909 -0.01018893 -2.7549633 0 143800 -2.7549634 -2.7549634 0.0047242087 0.013895877 -0.008192689 0.0084694378 -2.7549634 0 143900 -2.7549634 -2.7549634 -0.0027266302 -0.0050262591 0.0050601059 -0.0082137374 -2.7549634 0 144000 -2.7549634 -2.7549634 0.00022756879 -1.3967752e-05 -0.00016009819 0.0008567723 -2.7549634 0 144100 -2.7549634 -2.7549634 0.00038119951 0.00068409211 0.00034264875 0.00011685767 -2.7549634 0 144148 -2.7549634 -2.7549634 -0.00015218007 -0.00031107752 3.0823732e-05 -0.00017628642 -2.7549634 0 Loop time of 2.24504 on 1 procs for 799 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75488035264 -2.75496336535 -2.75496336535 Force two-norm initial, final = 0.0201554 5.12366e-07 Force max component initial, final = 0.0195012 4.32724e-07 Final line search alpha, max atom move = 1 4.32724e-07 Iterations, force evaluations = 799 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1151 | 2.1151 | 2.1151 | 0.0 | 94.21 Neigh | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.08 Comm | 0.035753 | 0.035753 | 0.035753 | 0.0 | 1.59 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.05 Other | | 0.09111 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144148 -2.7541161 -2.7541161 3.4286667 -0.87275068 0.09011986 11.068631 -2.7541161 0 144200 -2.7541677 -2.7541677 0.027671071 0.049653062 0.063910754 -0.030550602 -2.7541677 0 144300 -2.7541685 -2.7541685 -0.071183773 -0.096686973 -0.039221969 -0.077642378 -2.7541685 0 144400 -2.7541686 -2.7541686 0.0027753264 0.0022670632 0.0026202684 0.0034386475 -2.7541686 0 144500 -2.7541686 -2.7541686 -9.8933449e-06 2.8657004e-05 -1.7053686e-06 -5.6631671e-05 -2.7541686 0 144600 -2.7541686 -2.7541686 -3.1703914e-05 -7.8538123e-05 -9.0019751e-06 -7.5716453e-06 -2.7541686 0 144700 -2.7541686 -2.7541686 1.4972101e-09 8.2828379e-10 1.4158227e-09 2.247524e-09 -2.7541686 0 144791 -2.7541686 -2.7541686 6.0137191e-11 2.1235541e-11 5.9248469e-12 1.5325119e-10 -2.7541686 0 Loop time of 1.49768 on 1 procs for 643 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75411614722 -2.75416855764 -2.75416855764 Force two-norm initial, final = 0.0159135 2.93773e-13 Force max component initial, final = 0.0153965 2.13174e-13 Final line search alpha, max atom move = 1 2.13174e-13 Iterations, force evaluations = 643 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4202 | 1.4202 | 1.4202 | 0.0 | 94.83 Neigh | 0.0021296 | 0.0021296 | 0.0021296 | 0.0 | 0.14 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 1.20 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.05 Other | | 0.05647 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144791 -2.7535494 -2.7535494 2.5309957 -0.69093349 0.068322482 8.2155981 -2.7535494 0 144800 -2.7535716 -2.7535716 -0.27896805 2.6524886 -1.3154326 -2.1739602 -2.7535716 0 144900 -2.7535783 -2.7535783 -0.083693284 0.26079965 0.055309244 -0.56718874 -2.7535783 0 145000 -2.7535787 -2.7535787 -0.011292984 -0.0074548857 0.0014391379 -0.027863203 -2.7535787 0 145100 -2.7535787 -2.7535787 0.010972349 -0.022419219 0.018889589 0.036446678 -2.7535787 0 145200 -2.7535787 -2.7535787 -0.001535719 -0.001785514 -0.0015028828 -0.0013187602 -2.7535787 0 145300 -2.7535787 -2.7535787 -0.00032309961 5.8058695e-05 -0.00023493605 -0.00079242146 -2.7535787 0 145400 -2.7535787 -2.7535787 1.9607727e-06 2.2559358e-06 3.6079437e-06 1.8438541e-08 -2.7535787 0 145500 -2.7535787 -2.7535787 -1.2590104e-07 -1.6197985e-07 -5.9921635e-08 -1.5580164e-07 -2.7535787 0 145532 -2.7535787 -2.7535787 -5.2156053e-08 -1.7999176e-08 -5.1425937e-08 -8.7043044e-08 -2.7535787 0 Loop time of 1.71044 on 1 procs for 741 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75354935434 -2.75357866272 -2.75357866272 Force two-norm initial, final = 0.0118151 1.43087e-10 Force max component initial, final = 0.0114312 1.21112e-10 Final line search alpha, max atom move = 1 1.21112e-10 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6086 | 1.6086 | 1.6086 | 0.0 | 94.04 Neigh | 0.0019505 | 0.0019505 | 0.0019505 | 0.0 | 0.11 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 1.20 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.06 Other | | 0.07817 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145532 -2.7531712 -2.7531712 1.6789761 -0.47627731 0.04274048 5.4704651 -2.7531712 0 145600 -2.7531842 -2.7531842 0.032946886 0.015166178 0.062140361 0.021534119 -2.7531842 0 145700 -2.7531844 -2.7531844 0.008666809 0.0069034073 0.023450656 -0.0043536367 -2.7531844 0 145800 -2.7531844 -2.7531844 0.0066056427 0.013764433 0.0085022871 -0.0024497918 -2.7531844 0 145900 -2.7531844 -2.7531844 0.00014476583 0.00012326288 0.0002607323 5.0302308e-05 -2.7531844 0 146000 -2.7531844 -2.7531844 2.0251121e-06 2.1849209e-06 2.3275995e-06 1.5628159e-06 -2.7531844 0 146013 -2.7531844 -2.7531844 -4.0192091e-07 -5.0709015e-07 -1.4024359e-06 7.0376333e-07 -2.7531844 0 Loop time of 1.50244 on 1 procs for 481 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75317121347 -2.75318441962 -2.75318441962 Force two-norm initial, final = 0.0078685 3.25827e-09 Force max component initial, final = 0.00761325 1.95203e-09 Final line search alpha, max atom move = 1 1.95203e-09 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4082 | 1.4082 | 1.4082 | 0.0 | 93.73 Neigh | 0.025163 | 0.025163 | 0.025163 | 0.0 | 1.67 Comm | 0.025815 | 0.025815 | 0.025815 | 0.0 | 1.72 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.04 Other | | 0.04255 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 146013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146013 -2.7529757 -2.7529757 0.86555207 -0.24494436 0.015615302 2.8259853 -2.7529757 0 146100 -2.7529792 -2.7529792 0.0053012329 0.020738693 -0.007203361 0.0023683663 -2.7529792 0 146200 -2.7529792 -2.7529792 -0.0067146009 0.0020338924 -0.016110276 -0.006067419 -2.7529792 0 146300 -2.7529792 -2.7529792 1.7765148e-05 3.0928206e-05 8.0080766e-06 1.435916e-05 -2.7529792 0 146366 -2.7529792 -2.7529792 1.8129366e-07 -1.4903212e-06 1.7982934e-06 2.359088e-07 -2.7529792 0 Loop time of 0.733067 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 = -2.75297566137 -2.7529792465 -2.7529792465 Force two-norm initial, final = 0.00406443 3.63132e-09 Force max component initial, final = 0.00393351 2.50323e-09 Final line search alpha, max atom move = 0.5 1.25162e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69272 | 0.69272 | 0.69272 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009748 | 0.009748 | 0.009748 | 0.0 | 1.33 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.06 Other | | 0.0301 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 146366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146366 -2.7529596 -2.7529596 0.082264629 -0.0099459172 -0.011790453 0.26853026 -2.7529596 0 146400 -2.7529596 -2.7529596 0.0031795854 -0.0023079982 0.0052104297 0.0066363247 -2.7529596 0 146500 -2.7529596 -2.7529596 -0.00027159729 -0.00027598431 -0.00049115364 -4.7653905e-05 -2.7529596 0 146515 -2.7529596 -2.7529596 2.1276066e-06 3.1361853e-06 2.7349019e-06 5.117324e-07 -2.7529596 0 Loop time of 0.377868 on 1 procs for 149 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75295955799 -2.75295959101 -2.75295959101 Force two-norm initial, final = 0.000385473 1.31905e-07 Force max component initial, final = 0.000373798 2.89848e-08 Final line search alpha, max atom move = 0.5 1.44924e-08 Iterations, force evaluations = 149 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36123 | 0.36123 | 0.36123 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039904 | 0.0039904 | 0.0039904 | 0.0 | 1.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.05 Other | | 0.01242 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 146515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146515 -2.7531228 -2.7531228 -0.67956093 0.2178108 -0.038710164 -2.2177834 -2.7531228 0 146600 -2.7531251 -2.7531251 -0.024429199 -0.032395554 -0.00068337413 -0.040208669 -2.7531251 0 146700 -2.7531251 -2.7531251 -0.0055395946 -0.007281228 -0.01034146 0.0010039045 -2.7531251 0 146800 -2.7531251 -2.7531251 8.6154969e-06 1.6886837e-05 -2.4982953e-05 3.3942606e-05 -2.7531251 0 146874 -2.7531251 -2.7531251 -1.34908e-09 3.6312141e-10 -5.5871278e-09 1.1767664e-09 -2.7531251 0 Loop time of 0.864416 on 1 procs for 359 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75312277755 -2.75312506674 -2.75312506674 Force two-norm initial, final = 0.00319314 4.10808e-10 Force max component initial, final = 0.00308721 1.0043e-10 Final line search alpha, max atom move = 0.5 5.02149e-11 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82364 | 0.82364 | 0.82364 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096655 | 0.0096655 | 0.0096655 | 0.0 | 1.12 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.05 Other | | 0.03066 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 146874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146874 -2.7534682 -2.7534682 -1.4282139 0.42836413 -0.064461053 -4.6485448 -2.7534682 0 146900 -2.7534777 -2.7534777 -0.067773136 0.20349494 -0.43599609 0.029181739 -2.7534777 0 147000 -2.7534785 -2.7534785 -0.0084494634 -0.012905958 -1.9862854e-05 -0.01242257 -2.7534785 0 147100 -2.7534785 -2.7534785 -0.0021410273 -0.0029907136 -0.00011122412 -0.0033211443 -2.7534785 0 147200 -2.7534785 -2.7534785 -0.00019590584 -0.00078046182 0.00018375664 8.9876411e-06 -2.7534785 0 147229 -2.7534785 -2.7534785 -1.5972225e-07 -1.5360277e-05 -6.5418111e-06 2.1422921e-05 -2.7534785 0 Loop time of 0.825286 on 1 procs for 355 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75346821046 -2.7534784631 -2.7534784631 Force two-norm initial, final = 0.00668918 2.24689e-07 Force max component initial, final = 0.00647048 4.53693e-08 Final line search alpha, max atom move = 0.5 2.26846e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78323 | 0.78323 | 0.78323 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099394 | 0.0099394 | 0.0099394 | 0.0 | 1.20 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.05 Other | | 0.03158 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 147229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147229 -2.7540017 -2.7540017 -2.1710963 0.61171916 -0.088092157 -7.0369159 -2.7540017 0 147300 -2.7540249 -2.7540249 0.065499912 0.38907888 -0.28379024 0.091211094 -2.7540249 0 147400 -2.7540256 -2.7540256 0.017473563 0.024491922 0.025587804 0.0023409626 -2.7540256 0 147500 -2.7540256 -2.7540256 0.00017132925 -0.012660759 0.003693543 0.0094812034 -2.7540256 0 147600 -2.7540256 -2.7540256 0.0011439543 0.00065812198 0.00083067034 0.0019430706 -2.7540256 0 147700 -2.7540256 -2.7540256 -0.0017277374 -0.0022740109 -0.0020142625 -0.00089493902 -2.7540256 0 147746 -2.7540256 -2.7540256 -1.8395668e-05 4.7985186e-05 -3.0841884e-06 -0.000100088 -2.7540256 0 Loop time of 1.27085 on 1 procs for 517 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 = -2.75400167208 -2.75402563615 -2.75402563615 Force two-norm initial, final = 0.0101219 2.11726e-07 Force max component initial, final = 0.00979365 1.39297e-07 Final line search alpha, max atom move = 1 1.39297e-07 Iterations, force evaluations = 517 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 94.12 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 1.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.05837 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 147746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147746 -2.7547316 -2.7547316 -2.9140721 0.75692346 -0.10796197 -9.3911778 -2.7547316 0 147800 -2.754774 -2.754774 -0.286402 -1.1412237 -0.017037565 0.29905526 -2.754774 0 147900 -2.7547752 -2.7547752 0.030044704 0.066575798 0.010799169 0.012759144 -2.7547752 0 148000 -2.7547752 -2.7547752 -0.016853349 -0.023311446 -0.031205681 0.0039570796 -2.7547752 0 148100 -2.7547752 -2.7547752 -5.0246516e-06 -3.1459781e-05 -2.7445902e-06 1.9130417e-05 -2.7547752 0 148200 -2.7547752 -2.7547752 -0.00020687409 0.00022087079 -0.00022861791 -0.00061287515 -2.7547752 0 148241 -2.7547752 -2.7547752 -0.00020991693 -0.00024192539 -0.00016923269 -0.0002185927 -2.7547752 0 Loop time of 1.39858 on 1 procs for 495 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75473163192 -2.75477521172 -2.75477521172 Force two-norm initial, final = 0.0135025 5.22776e-07 Force max component initial, final = 0.0130676 3.36533e-07 Final line search alpha, max atom move = 1 3.36533e-07 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 93.86 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Comm | 0.01333 | 0.01333 | 0.01333 | 0.0 | 0.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.016812 | 0.016812 | 0.016812 | 0.0 | 1.20 Other | | 0.05489 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 148241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148241 -2.7556687 -2.7556687 -3.660686 0.8504519 -0.12138958 -11.71112 -2.7556687 0 148300 -2.7557359 -2.7557359 0.46687989 -0.03269512 0.69070614 0.74262865 -2.7557359 0 148400 -2.7557378 -2.7557378 0.04513408 0.10179207 0.031306894 0.0023032755 -2.7557378 0 148500 -2.7557379 -2.7557379 0.0070521499 -0.0019218121 0.010506627 0.012571635 -2.7557379 0 148600 -2.7557379 -2.7557379 0.0065102509 0.0039695401 0.0084976703 0.0070635424 -2.7557379 0 148700 -2.7557379 -2.7557379 -0.0048495946 -0.0026218412 -0.0024248551 -0.0095020875 -2.7557379 0 148800 -2.7557379 -2.7557379 0.00076079096 0.00029530844 -0.0010020186 0.002989083 -2.7557379 0 148900 -2.7557379 -2.7557379 1.569624e-05 0.00015100804 1.644426e-05 -0.00012036358 -2.7557379 0 148947 -2.7557379 -2.7557379 5.3927496e-09 2.4705692e-06 -3.8403705e-06 1.3859796e-06 -2.7557379 0 Loop time of 2.23686 on 1 procs for 706 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75566869178 -2.75573793197 -2.75573793197 Force two-norm initial, final = 0.0168302 3.92514e-08 Force max component initial, final = 0.0162913 9.69528e-09 Final line search alpha, max atom move = 0.5 4.84764e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1147 | 2.1147 | 2.1147 | 0.0 | 94.54 Neigh | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.04 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 0.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.04 Other | | 0.1003 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 148947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148947 -2.7568334 -2.7568334 -4.0680902 1.3351104 -0.067323591 -13.472057 -2.7568334 0 149000 -2.756928 -2.756928 -0.3343647 -0.47609596 -0.15682008 -0.37017808 -2.756928 0 149100 -2.7569303 -2.7569303 -0.025603122 -0.014104756 0.046816275 -0.10952089 -2.7569303 0 149200 -2.7569305 -2.7569305 0.013592557 0.044467197 -0.039759941 0.036070416 -2.7569305 0 149300 -2.7569305 -2.7569305 -0.0048847027 0.021993498 -0.01325962 -0.023387986 -2.7569305 0 149400 -2.7569305 -2.7569305 -0.0022005179 -0.0033892311 -0.0058358763 0.0026235538 -2.7569305 0 149500 -2.7569305 -2.7569305 -6.1412971e-05 1.0640317e-05 3.293444e-05 -0.00022781367 -2.7569305 0 149501 -2.7569305 -2.7569305 -0.00027349184 -0.00048683956 -0.00035007259 1.6436645e-05 -2.7569305 0 Loop time of 1.54264 on 1 procs for 554 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75683342365 -2.75693053906 -2.75693053906 Force two-norm initial, final = 0.0194363 8.56611e-07 Force max component initial, final = 0.0187346 6.7671e-07 Final line search alpha, max atom move = 1 6.7671e-07 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 93.84 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.08 Comm | 0.033952 | 0.033952 | 0.033952 | 0.0 | 2.20 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.05 Other | | 0.05884 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 149501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149501 -2.7582235 -2.7582235 -4.8028036 1.2975633 -0.078910403 -15.627064 -2.7582235 0 149600 -2.7583586 -2.7583586 -0.38730685 -0.77623467 -0.2924724 -0.093213485 -2.7583586 0 149700 -2.7583605 -2.7583605 -0.088251485 -0.06893304 0.066322425 -0.26214384 -2.7583605 0 149800 -2.7583612 -2.7583612 0.066039268 0.065071209 -0.021217801 0.1542644 -2.7583612 0 149900 -2.7583614 -2.7583614 0.001935096 0.0091817456 -0.0073777684 0.0040013106 -2.7583614 0 150000 -2.7583614 -2.7583614 0.00024604431 -0.0014290566 0.00050722803 0.0016599615 -2.7583614 0 150035 -2.7583614 -2.7583614 -8.6872098e-05 -1.2041818e-05 -0.00017045933 -7.8115143e-05 -2.7583614 0 Loop time of 1.73147 on 1 procs for 534 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7582235272 -2.75836143575 -2.75836143575 Force two-norm initial, final = 0.0225139 2.68589e-07 Force max component initial, final = 0.021723 2.36855e-07 Final line search alpha, max atom move = 1 2.36855e-07 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6464 | 1.6464 | 1.6464 | 0.0 | 95.09 Neigh | 0.0031409 | 0.0031409 | 0.0031409 | 0.0 | 0.18 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 0.89 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.06571 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150035 -2.75986 -2.75986 -5.5302792 1.1156973 -0.028462908 -17.678072 -2.75986 0 150100 -2.7600318 -2.7600318 0.28561777 0.21911968 0.10381561 0.533918 -2.7600318 0 150200 -2.7600348 -2.7600348 0.12186283 0.090672551 0.20759571 0.067320236 -2.7600348 0 150300 -2.7600354 -2.7600354 -0.011113505 0.086741339 -0.0025814013 -0.11750045 -2.7600354 0 150400 -2.7600356 -2.7600356 -0.048998315 -0.038623826 -0.071532741 -0.036838378 -2.7600356 0 150500 -2.7600357 -2.7600357 0.026193953 0.033231754 0.047151627 -0.0018015231 -2.7600357 0 150600 -2.7600357 -2.7600357 -0.00030158292 -0.00092240187 -0.00032191893 0.00033957205 -2.7600357 0 150700 -2.7600357 -2.7600357 0.00019361442 0.0019437505 -0.00034515436 -0.0010177529 -2.7600357 0 150742 -2.7600357 -2.7600357 -4.0028703e-06 -6.4533571e-06 2.8671625e-07 -5.84197e-06 -2.7600357 0 Loop time of 1.78135 on 1 procs for 707 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75985998091 -2.76003568745 -2.76003568745 Force two-norm initial, final = 0.0254352 2.36226e-07 Force max component initial, final = 0.0245625 5.50109e-08 Final line search alpha, max atom move = 0.5 2.75055e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6982 | 1.6982 | 1.6982 | 0.0 | 95.33 Neigh | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.13 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 1.08 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.05 Other | | 0.06065 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150742 -2.7617448 -2.7617448 -6.5666862 0.15424231 0.12486443 -19.979165 -2.7617448 0 150800 -2.7619595 -2.7619595 1.6540821 3.7195533 1.4511631 -0.20847011 -2.7619595 0 150900 -2.7619671 -2.7619671 -0.36119589 -0.2672053 -0.52549621 -0.29088615 -2.7619671 0 151000 -2.7619676 -2.7619676 -0.17352036 -0.28552587 -0.055456601 -0.1795786 -2.7619676 0 151100 -2.7619679 -2.7619679 0.026653268 0.02393527 0.041106596 0.014917938 -2.7619679 0 151200 -2.7619679 -2.7619679 0.0017509393 -0.0038637323 0.0041657452 0.0049508051 -2.7619679 0 151300 -2.7619679 -2.7619679 0.00052182244 -0.00051205883 -0.0019615384 0.0040390645 -2.7619679 0 151400 -2.7619679 -2.7619679 -5.1801213e-06 0.00024149928 -0.00029433465 3.7295005e-05 -2.7619679 0 151448 -2.7619679 -2.7619679 -9.1738081e-09 1.3801603e-06 -1.4787522e-06 7.1070428e-08 -2.7619679 0 Loop time of 1.88971 on 1 procs for 706 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76174479524 -2.76196793993 -2.76196793993 Force two-norm initial, final = 0.0286617 9.27471e-09 Force max component initial, final = 0.0277451 2.05243e-09 Final line search alpha, max atom move = 0.5 1.02622e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7911 | 1.7911 | 1.7911 | 0.0 | 94.78 Neigh | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.08 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 1.04 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.05 Other | | 0.07629 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151448 -2.7638631 -2.7638631 -7.3032286 -0.75743655 0.19916772 -21.351417 -2.7638631 0 151500 -2.7641113 -2.7641113 -0.54180026 -1.2491622 0.13233034 -0.50856889 -2.7641113 0 151600 -2.7641195 -2.7641195 0.01905179 -0.029583692 0.039323144 0.047415919 -2.7641195 0 151700 -2.7641196 -2.7641196 -0.082569346 -0.15827751 -0.095102805 0.0056722731 -2.7641196 0 151800 -2.7641196 -2.7641196 -0.0036876706 -0.0017172283 -0.0096688304 0.00032304701 -2.7641196 0 151900 -2.7641196 -2.7641196 0.00037956989 0.00062716561 0.00068978898 -0.0001782449 -2.7641196 0 152000 -2.7641196 -2.7641196 -0.00021490708 -0.00010285013 -0.00019522699 -0.00034664413 -2.7641196 0 152100 -2.7641196 -2.7641196 1.3501327e-06 4.3010819e-06 -5.4389194e-06 5.1882354e-06 -2.7641196 0 152154 -2.7641196 -2.7641196 4.1533864e-10 8.3951247e-10 -5.0600587e-09 5.4665622e-09 -2.7641196 0 Loop time of 2.05932 on 1 procs for 706 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76386307422 -2.76411961347 -2.76411961347 Force two-norm initial, final = 0.0306585 7.13158e-10 Force max component initial, final = 0.0296331 1.43854e-10 Final line search alpha, max atom move = 0.5 7.19272e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9558 | 1.9558 | 1.9558 | 0.0 | 94.97 Neigh | 0.0042932 | 0.0042932 | 0.0042932 | 0.0 | 0.21 Comm | 0.019661 | 0.019661 | 0.019661 | 0.0 | 0.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.07867 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152154 -2.7661105 -2.7661105 -7.1950902 -0.67554552 0.6356199 -21.545345 -2.7661105 0 152200 -2.7663493 -2.7663493 -0.39657413 -1.3907952 -1.4334751 1.6345479 -2.7663493 0 152300 -2.7663738 -2.7663738 -0.25626501 -0.61413239 0.76654293 -0.92120559 -2.7663738 0 152400 -2.766377 -2.766377 -0.040481826 0.055316525 -0.11493194 -0.061830064 -2.766377 0 152500 -2.766377 -2.766377 -0.020393035 -0.0021512927 -0.069770308 0.010742496 -2.766377 0 152600 -2.7663771 -2.7663771 -0.027239305 -0.043081949 -0.026321912 -0.012314053 -2.7663771 0 152700 -2.7663771 -2.7663771 -0.00033609049 -0.00027031857 -0.00037048666 -0.00036746623 -2.7663771 0 152800 -2.7663771 -2.7663771 -0.00018579498 -5.1600469e-05 -0.00014765381 -0.00035813066 -2.7663771 0 152861 -2.7663771 -2.7663771 -1.347173e-08 3.6348514e-07 -4.0747642e-07 3.5760853e-09 -2.7663771 0 Loop time of 2.06713 on 1 procs for 707 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76611047013 -2.76637710811 -2.76637710811 Force two-norm initial, final = 0.0309601 7.14415e-09 Force max component initial, final = 0.0298839 1.56254e-09 Final line search alpha, max atom move = 0.5 7.81269e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.938 | 1.938 | 1.938 | 0.0 | 93.75 Neigh | 0.005233 | 0.005233 | 0.005233 | 0.0 | 0.25 Comm | 0.020632 | 0.020632 | 0.020632 | 0.0 | 1.00 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.04 Other | | 0.1022 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 152861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152861 -2.7683338 -2.7683338 -7.3193322 -2.1485161 0.7665367 -20.576017 -2.7683338 0 152900 -2.7685691 -2.7685691 0.020024478 0.57266008 -0.20483282 -0.30775383 -2.7685691 0 153000 -2.7685801 -2.7685801 -0.091682607 -0.092746286 -0.06648097 -0.11582056 -2.7685801 0 153100 -2.7685803 -2.7685803 0.031230764 0.020572971 0.046004473 0.027114848 -2.7685803 0 153200 -2.7685803 -2.7685803 -0.032328266 -0.066927897 -0.0088689355 -0.021187967 -2.7685803 0 153300 -2.7685803 -2.7685803 -0.0006311843 -0.00013674642 0.00024056925 -0.0019973757 -2.7685803 0 153400 -2.7685803 -2.7685803 0.00011805819 0.001350297 0.00056618472 -0.0015623071 -2.7685803 0 153500 -2.7685803 -2.7685803 7.6946796e-06 1.825435e-05 2.4425324e-05 -1.9595635e-05 -2.7685803 0 153600 -2.7685803 -2.7685803 9.6733625e-07 3.9230032e-07 1.7241218e-06 7.8558662e-07 -2.7685803 0 153700 -2.7685803 -2.7685803 1.0454144e-06 3.2189386e-06 -1.3130637e-06 1.2303683e-06 -2.7685803 0 153800 -2.7685803 -2.7685803 7.740508e-09 -1.0538103e-08 2.2388509e-08 1.1371118e-08 -2.7685803 0 153803 -2.7685803 -2.7685803 2.7213346e-09 3.8711988e-09 1.4077486e-09 2.8850563e-09 -2.7685803 0 Loop time of 2.45098 on 1 procs for 942 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7683338044 -2.76858032319 -2.76858032319 Force two-norm initial, final = 0.0297281 7.58075e-12 Force max component initial, final = 0.0285227 5.3628e-12 Final line search alpha, max atom move = 1 5.3628e-12 Iterations, force evaluations = 942 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3029 | 2.3029 | 2.3029 | 0.0 | 93.96 Neigh | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 0.10 Comm | 0.040756 | 0.040756 | 0.040756 | 0.0 | 1.66 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.04 Other | | 0.1037 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 153803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153803 -2.7703006 -2.7703006 -6.2137324 -3.0285436 1.8658777 -17.478531 -2.7703006 0 153900 -2.7704754 -2.7704754 0.45204814 0.32125645 0.29225874 0.74262924 -2.7704754 0 154000 -2.7704819 -2.7704819 -0.083456349 -0.067054519 -0.11879046 -0.064524065 -2.7704819 0 154100 -2.7704821 -2.7704821 -0.048057621 -0.019046781 -0.015793942 -0.10933214 -2.7704821 0 154200 -2.7704821 -2.7704821 -0.0071071465 -0.0080623144 0.0022095736 -0.015468699 -2.7704821 0 154300 -2.7704821 -2.7704821 -0.007404415 -0.0081413029 -0.011652151 -0.002419791 -2.7704821 0 154400 -2.7704821 -2.7704821 6.2676286e-05 -0.0010639225 -7.7553351e-05 0.0013295047 -2.7704821 0 154500 -2.7704821 -2.7704821 0.00053553521 0.00062495452 0.000311219 0.00067043211 -2.7704821 0 154600 -2.7704821 -2.7704821 0.00028318207 9.6342541e-05 0.00042250022 0.00033070346 -2.7704821 0 154632 -2.7704821 -2.7704821 2.7860719e-05 7.2684089e-05 -4.4849e-05 5.5747068e-05 -2.7704821 0 Loop time of 2.37538 on 1 procs for 829 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77030063566 -2.77048212524 -2.77048212524 Force two-norm initial, final = 0.0256041 1.44432e-07 Force max component initial, final = 0.0242154 1.00646e-07 Final line search alpha, max atom move = 1 1.00646e-07 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.253 | 2.253 | 2.253 | 0.0 | 94.85 Neigh | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.09 Comm | 0.040688 | 0.040688 | 0.040688 | 0.0 | 1.71 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.04 Other | | 0.0782 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154632 -2.7717273 -2.7717273 -4.4691589 -4.015092 2.8995351 -12.29192 -2.7717273 0 154700 -2.7718079 -2.7718079 -0.61524491 -0.34646036 -1.4293281 -0.069946284 -2.7718079 0 154800 -2.7718131 -2.7718131 -0.34453686 -0.61103686 -0.34635751 -0.076216224 -2.7718131 0 154900 -2.771814 -2.771814 -0.06037057 -0.16877789 0.041120666 -0.053454482 -2.771814 0 155000 -2.7718141 -2.7718141 -0.042628467 -0.024956857 0.021979346 -0.12490789 -2.7718141 0 155100 -2.7718141 -2.7718141 0.00048412062 0.0050446868 0.0044324137 -0.0080247386 -2.7718141 0 155200 -2.7718141 -2.7718141 -0.00027997484 -0.0013704316 -1.4519184e-05 0.00054502629 -2.7718141 0 155300 -2.7718141 -2.7718141 0.00014031066 0.00020164443 0.00025571636 -3.6428805e-05 -2.7718141 0 155343 -2.7718141 -2.7718141 -2.460235e-07 6.4476341e-07 -2.5386721e-06 1.1558382e-06 -2.7718141 0 Loop time of 1.92481 on 1 procs for 711 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77172729027 -2.77181413017 -2.77181413017 Force two-norm initial, final = 0.0189631 5.35348e-08 Force max component initial, final = 0.0170215 1.37199e-08 Final line search alpha, max atom move = 0.5 6.85997e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8217 | 1.8217 | 1.8217 | 0.0 | 94.64 Neigh | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.10 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 1.03 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.04 Other | | 0.0804 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155343 -2.7723707 -2.7723707 -2.0104433 -4.6769875 3.9804184 -5.3347606 -2.7723707 0 155400 -2.7723869 -2.7723869 -0.24510742 -0.26493525 -0.29182361 -0.17856342 -2.7723869 0 155500 -2.7723875 -2.7723875 0.059295241 -0.0049094093 -0.006769607 0.18956474 -2.7723875 0 155600 -2.7723876 -2.7723876 0.0079433201 0.027662692 -0.0052047405 0.0013720091 -2.7723876 0 155700 -2.7723876 -2.7723876 -0.0012630182 -0.0019152874 -0.0010222612 -0.00085150606 -2.7723876 0 155800 -2.7723876 -2.7723876 0.00047665928 -8.4992284e-05 -0.0028699305 0.0043849006 -2.7723876 0 155900 -2.7723876 -2.7723876 0.0018271144 0.0024130183 0.001850926 0.0012173988 -2.7723876 0 156000 -2.7723876 -2.7723876 0.00027704906 0.00047381263 -0.00072333364 0.0010806682 -2.7723876 0 156100 -2.7723876 -2.7723876 0.00042519913 -0.00063096398 0.0020319237 -0.00012536231 -2.7723876 0 156133 -2.7723876 -2.7723876 -1.4096349e-05 0.00015878108 2.9925767e-05 -0.0002309959 -2.7723876 0 Loop time of 2.36315 on 1 procs for 790 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77237072764 -2.77238755778 -2.77238755778 Force two-norm initial, final = 0.0114545 6.73414e-07 Force max component initial, final = 0.0073852 3.19791e-07 Final line search alpha, max atom move = 1 3.19791e-07 Iterations, force evaluations = 790 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2396 | 2.2396 | 2.2396 | 0.0 | 94.77 Neigh | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.07 Comm | 0.035112 | 0.035112 | 0.035112 | 0.0 | 1.49 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.04 Other | | 0.0855 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156133 -2.7722148 -2.7722148 0.5742905 -4.8663408 4.820265 1.7689474 -2.7722148 0 156200 -2.7722179 -2.7722179 0.061218346 0.080774156 0.0083606098 0.094520273 -2.7722179 0 156300 -2.772218 -2.772218 -0.0055374573 0.005061781 -0.0059464108 -0.015727742 -2.772218 0 156400 -2.772218 -2.772218 0.0006119408 -0.0024522094 0.007884857 -0.0035968252 -2.772218 0 156500 -2.772218 -2.772218 4.3883943e-05 0.00019189249 -0.00016723629 0.00010699563 -2.772218 0 156502 -2.772218 -2.772218 -3.8755519e-05 -0.00020824957 0.00016595731 -7.3974302e-05 -2.772218 0 Loop time of 1.12985 on 1 procs for 369 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77221479421 -2.77221797794 -2.77221797794 Force two-norm initial, final = 0.009817 3.86394e-07 Force max component initial, final = 0.00673588 2.88332e-07 Final line search alpha, max atom move = 1 2.88332e-07 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 0.95 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.04 Other | | 0.03501 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 156502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156502 -2.7713223 -2.7713223 3.1953353 0.63339039 0.27514406 8.6774715 -2.7713223 0 156600 -2.7713605 -2.7713605 0.095477016 -0.014071883 0.14934408 0.15115885 -2.7713605 0 156700 -2.7713605 -2.7713605 -0.00014915813 0.008027494 0.030114565 -0.038589533 -2.7713605 0 156800 -2.7713605 -2.7713605 -0.00014852755 -9.2904591e-05 -0.00026620543 -8.6472632e-05 -2.7713605 0 156850 -2.7713605 -2.7713605 5.1755733e-07 1.5844899e-05 -5.3033925e-06 -8.9888344e-06 -2.7713605 0 Loop time of 0.885463 on 1 procs for 348 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77132233408 -2.7713605078 -2.7713605078 Force two-norm initial, final = 0.0125245 2.73586e-08 Force max component initial, final = 0.0120116 2.19375e-08 Final line search alpha, max atom move = 1 2.19375e-08 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82914 | 0.82914 | 0.82914 | 0.0 | 93.64 Neigh | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 0.23 Comm | 0.0099282 | 0.0099282 | 0.0099282 | 0.0 | 1.12 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.05 Other | | 0.04391 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 156850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156850 -2.7704511 -2.7704511 3.3818919 -3.7096322 4.7353353 9.1199725 -2.7704511 0 156900 -2.7704906 -2.7704906 0.23683349 0.6734653 -0.31273399 0.34976917 -2.7704906 0 157000 -2.7704932 -2.7704932 -0.12803488 -0.41848456 -0.26229373 0.29667365 -2.7704932 0 157100 -2.7704936 -2.7704936 -0.057374662 -0.10218945 -0.055464232 -0.0144703 -2.7704936 0 157200 -2.7704936 -2.7704936 0.0012539197 -0.012584038 0.019068021 -0.0027222242 -2.7704936 0 157300 -2.7704936 -2.7704936 -0.0023649504 0.019949416 -0.001765287 -0.02527898 -2.7704936 0 157400 -2.7704936 -2.7704936 0.00071502131 0.00038548314 -0.0037282361 0.0054878169 -2.7704936 0 157500 -2.7704936 -2.7704936 -0.00035938771 -0.00037300902 0.00035276807 -0.0010579222 -2.7704936 0 157550 -2.7704936 -2.7704936 0.00025807972 0.00057826552 0.00021540698 -1.9433333e-05 -2.7704936 0 Loop time of 1.8989 on 1 procs for 700 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77045111335 -2.77049357167 -2.77049357167 Force two-norm initial, final = 0.0155415 8.56295e-07 Force max component initial, final = 0.0126265 8.0093e-07 Final line search alpha, max atom move = 1 8.0093e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7963 | 1.7963 | 1.7963 | 0.0 | 94.59 Neigh | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 0.10 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 1.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.07875 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157550 -2.7693311 -2.7693311 4.1479847 -3.7198208 4.52732 11.636455 -2.7693311 0 157600 -2.769395 -2.769395 -0.28294244 0.080124536 -1.0069487 0.077996872 -2.769395 0 157700 -2.7694002 -2.7694002 -0.0052345677 -0.26093078 -0.15446972 0.39969679 -2.7694002 0 157800 -2.7694004 -2.7694004 0.012927545 -0.041015203 0.033354714 0.046443124 -2.7694004 0 157900 -2.7694004 -2.7694004 -0.019486007 -0.040676456 0.011263109 -0.029044675 -2.7694004 0 158000 -2.7694004 -2.7694004 -0.00052353966 -0.0021046372 0.00078157162 -0.00024755335 -2.7694004 0 158100 -2.7694004 -2.7694004 0.00093335069 0.00061183108 0.0033842378 -0.0011960168 -2.7694004 0 158200 -2.7694004 -2.7694004 7.0520842e-06 3.6738353e-05 -0.000273755 0.0002581729 -2.7694004 0 158300 -2.7694004 -2.7694004 0.00071036044 0.0006764818 0.00068065917 0.00077394036 -2.7694004 0 158400 -2.7694004 -2.7694004 -0.00011012348 -8.9790364e-05 -9.151982e-05 -0.00014906026 -2.7694004 0 158500 -2.7694004 -2.7694004 8.7197897e-06 5.7792886e-06 5.9853749e-06 1.4394706e-05 -2.7694004 0 158511 -2.7694004 -2.7694004 9.5189973e-07 1.0077835e-06 1.0051472e-06 8.427685e-07 -2.7694004 0 Loop time of 3.12864 on 1 procs for 961 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76933112743 -2.76940044027 -2.76940044027 Force two-norm initial, final = 0.0186002 2.52593e-09 Force max component initial, final = 0.0161139 1.39622e-09 Final line search alpha, max atom move = 1 1.39622e-09 Iterations, force evaluations = 961 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9344 | 2.9344 | 2.9344 | 0.0 | 93.79 Neigh | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.07 Comm | 0.044295 | 0.044295 | 0.044295 | 0.0 | 1.42 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.04 Other | | 0.1464 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158511 -2.7682058 -2.7682058 4.3009851 -3.1172086 3.9894685 12.030695 -2.7682058 0 158600 -2.7682752 -2.7682752 0.010326138 0.007921381 -0.04316417 0.066221202 -2.7682752 0 158700 -2.7682754 -2.7682754 -0.022311978 -0.027384133 -0.027397317 -0.012154485 -2.7682754 0 158800 -2.7682754 -2.7682754 -0.0015927065 -0.0022394163 -0.0019610118 -0.00057769136 -2.7682754 0 158807 -2.7682754 -2.7682754 -0.00056154628 -0.00065490932 -0.00067512995 -0.00035459958 -2.7682754 0 Loop time of 0.698388 on 1 procs for 296 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76820575055 -2.76827537953 -2.76827537953 Force two-norm initial, final = 0.0186656 1.73564e-06 Force max component initial, final = 0.0166646 9.3535e-07 Final line search alpha, max atom move = 1 9.3535e-07 Iterations, force evaluations = 296 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66424 | 0.66424 | 0.66424 | 0.0 | 95.11 Neigh | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.28 Comm | 0.0077827 | 0.0077827 | 0.0077827 | 0.0 | 1.11 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.05 Other | | 0.02405 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158807 -2.767186 -2.767186 3.9474882 -2.5118369 3.3205325 11.033769 -2.767186 0 158900 -2.767244 -2.767244 0.053320025 0.017768351 0.22076009 -0.078568364 -2.767244 0 159000 -2.767244 -2.767244 0.00056853463 0.0048612282 0.00022752911 -0.0033831534 -2.767244 0 159100 -2.767244 -2.767244 0.00015383767 -0.00068754532 0.0041722026 -0.0030231443 -2.767244 0 159166 -2.767244 -2.767244 5.5032829e-06 -6.628959e-06 8.9731402e-06 1.4165667e-05 -2.767244 0 Loop time of 0.732961 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76718598516 -2.76724402497 -2.76724402497 Force two-norm initial, final = 0.0168755 8.6363e-08 Force max component initial, final = 0.0152879 1.96265e-08 Final line search alpha, max atom move = 0.5 9.81325e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69004 | 0.69004 | 0.69004 | 0.0 | 94.14 Neigh | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.22 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 1.37 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.07 Other | | 0.03071 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159166 -2.7663478 -2.7663478 2.9172446 -2.3058264 2.0271905 9.0303696 -2.7663478 0 159200 -2.7663843 -2.7663843 0.23400704 -0.53544725 1.2672915 -0.029823113 -2.7663843 0 159300 -2.7663866 -2.7663866 0.01301129 0.041120901 0.023041756 -0.025128788 -2.7663866 0 159400 -2.7663866 -2.7663866 -0.0012304128 0.0055415314 -0.0084075739 -0.00082519581 -2.7663866 0 159500 -2.7663866 -2.7663866 -1.230672e-05 -3.420224e-05 3.784351e-07 -3.0963552e-06 -2.7663866 0 159521 -2.7663866 -2.7663866 -4.3774429e-08 -7.1114723e-08 1.1457399e-07 -1.7478255e-07 -2.7663866 0 Loop time of 0.839777 on 1 procs for 355 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76634775276 -2.76638658024 -2.76638658024 Force two-norm initial, final = 0.0136547 3.77913e-08 Force max component initial, final = 0.0125152 7.27889e-09 Final line search alpha, max atom move = 0.5 3.63944e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79658 | 0.79658 | 0.79658 | 0.0 | 94.86 Neigh | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.22 Comm | 0.0098302 | 0.0098302 | 0.0098302 | 0.0 | 1.17 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.03094 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19782 ave 19782 max 19782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19782 Ave neighs/atom = 170.534 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 : 159521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159521 -2.7657221 -2.7657221 2.4357633 -1.3557228 1.8400924 6.8229204 -2.7657221 0 159600 -2.7657443 -2.7657443 -0.0037778648 0.011711285 0.00070626344 -0.023751143 -2.7657443 0 159700 -2.7657443 -2.7657443 0.0050275702 0.0075207514 0.015248112 -0.0076861529 -2.7657443 0 159800 -2.7657443 -2.7657443 0.001522791 0.00095302994 0.00068983799 0.0029255051 -2.7657443 0 159815 -2.7657443 -2.7657443 -4.2189318e-05 -0.00013264081 -7.7290679e-05 8.3363539e-05 -2.7657443 0 Loop time of 0.723418 on 1 procs for 294 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76572211154 -2.76574434569 -2.76574434569 Force two-norm initial, final = 0.0102992 3.188e-07 Force max component initial, final = 0.00945779 1.83902e-07 Final line search alpha, max atom move = 0.5 9.19508e-08 Iterations, force evaluations = 294 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68734 | 0.68734 | 0.68734 | 0.0 | 95.01 Neigh | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.16 Comm | 0.0083051 | 0.0083051 | 0.0083051 | 0.0 | 1.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.05 Other | | 0.02623 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 159815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159815 -2.7653243 -2.7653243 1.7040701 -0.56562943 1.3503461 4.3274936 -2.7653243 0 159900 -2.7653333 -2.7653333 -0.054276739 -0.084586183 0.017279955 -0.09552399 -2.7653333 0 160000 -2.7653333 -2.7653333 -0.0014430502 -0.00031811265 -0.0027107789 -0.001300259 -2.7653333 0 160100 -2.7653333 -2.7653333 -0.000320506 -0.00067682486 -8.9071665e-05 -0.00019562149 -2.7653333 0 160200 -2.7653333 -2.7653333 -1.5395776e-05 -2.9778579e-05 -1.9157357e-05 2.7486082e-06 -2.7653333 0 160300 -2.7653333 -2.7653333 -1.7930153e-07 -1.9765233e-07 4.324517e-08 -3.8349744e-07 -2.7653333 0 160400 -2.7653333 -2.7653333 -2.3490519e-08 -2.9737433e-08 -5.8627958e-08 1.7893835e-08 -2.7653333 0 Loop time of 1.35347 on 1 procs for 585 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76532427412 -2.76533327181 -2.76533327181 Force two-norm initial, final = 0.00653617 9.46792e-11 Force max component initial, final = 0.00599967 8.12904e-11 Final line search alpha, max atom move = 1 8.12904e-11 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 1.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.07547 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160400 -2.7651621 -2.7651621 0.59237961 -0.29079159 0.43668708 1.6312433 -2.7651621 0 160500 -2.7651634 -2.7651634 -0.044979599 -0.059263398 0.017916459 -0.093591856 -2.7651634 0 160600 -2.7651634 -2.7651634 -0.00018089678 -0.00098289979 0.00041102823 2.9181203e-05 -2.7651634 0 160700 -2.7651634 -2.7651634 0.00052181103 0.00015187597 0.00086124532 0.00055231181 -2.7651634 0 160800 -2.7651634 -2.7651634 -6.7520264e-06 -8.232916e-06 -3.6776322e-06 -8.345531e-06 -2.7651634 0 160900 -2.7651634 -2.7651634 -3.3682314e-06 -3.1964049e-06 -2.4363072e-06 -4.471982e-06 -2.7651634 0 161000 -2.7651634 -2.7651634 -8.4651621e-07 -3.8982456e-07 -1.2058657e-06 -9.4385839e-07 -2.7651634 0 161075 -2.7651634 -2.7651634 1.5461955e-07 1.1556246e-07 3.0380496e-07 4.449124e-08 -2.7651634 0 Loop time of 1.52851 on 1 procs for 675 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76516212051 -2.76516339019 -2.76516339019 Force two-norm initial, final = 0.00244968 6.54207e-10 Force max component initial, final = 0.00226183 4.21263e-10 Final line search alpha, max atom move = 1 4.21263e-10 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 1.19 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.06 Other | | 0.07254 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 161075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161075 -2.7652523 -2.7652523 -0.35366252 0.33955183 -0.37656347 -1.0239759 -2.7652523 0 161100 -2.7652528 -2.7652528 -0.047519612 0.026474091 -0.040626315 -0.12840661 -2.7652528 0 161200 -2.7652528 -2.7652528 0.0059366132 0.012757694 0.0017264308 0.0033257145 -2.7652528 0 161300 -2.7652528 -2.7652528 0.00010648956 0.00032706501 -0.0003713288 0.00036373247 -2.7652528 0 161400 -2.7652528 -2.7652528 -1.4179698e-06 -1.3069321e-06 -1.6216035e-06 -1.3253738e-06 -2.7652528 0 161430 -2.7652528 -2.7652528 -1.6469695e-10 1.1291905e-08 -8.7154067e-10 -1.0914455e-08 -2.7652528 0 Loop time of 0.782235 on 1 procs for 355 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76525225462 -2.76525278552 -2.76525278552 Force two-norm initial, final = 0.00163064 6.42873e-10 Force max component initial, final = 0.00141987 1.22953e-10 Final line search alpha, max atom move = 0.5 6.14767e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74222 | 0.74222 | 0.74222 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094643 | 0.0094643 | 0.0094643 | 0.0 | 1.21 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.05 Other | | 0.0301 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 161430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161430 -2.7655766 -2.7655766 -1.4217079 0.45660248 -1.1184007 -3.6033254 -2.7655766 0 161500 -2.7655831 -2.7655831 0.13534455 0.02271937 0.23034809 0.15296618 -2.7655831 0 161600 -2.7655833 -2.7655833 -0.0091316188 0.0025547866 -0.022865375 -0.007084268 -2.7655833 0 161700 -2.7655833 -2.7655833 0.0040978985 -0.0026179648 0.013557167 0.0013544936 -2.7655833 0 161800 -2.7655833 -2.7655833 0.00027940639 0.00013578084 -6.1198365e-05 0.00076363669 -2.7655833 0 161900 -2.7655833 -2.7655833 -0.00030149322 -0.00041126674 -0.00029868645 -0.00019452647 -2.7655833 0 162000 -2.7655833 -2.7655833 1.7861073e-05 5.4146474e-05 5.3998336e-05 -5.4561591e-05 -2.7655833 0 162100 -2.7655833 -2.7655833 7.4680139e-06 6.1254263e-06 3.1761366e-06 1.3102479e-05 -2.7655833 0 162137 -2.7655833 -2.7655833 1.4320386e-08 4.3550919e-08 -1.0576272e-08 9.9865128e-09 -2.7655833 0 Loop time of 2.44653 on 1 procs for 707 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76557664479 -2.76558328242 -2.76558328242 Force two-norm initial, final = 0.00544087 3.3518e-09 Force max component initial, final = 0.00499635 7.0582e-10 Final line search alpha, max atom move = 0.5 3.5291e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3218 | 2.3218 | 2.3218 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.88 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.04 Other | | 0.1021 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 162137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162137 -2.7661297 -2.7661297 -2.0805778 1.1846348 -1.5355498 -5.8908185 -2.7661297 0 162200 -2.7661476 -2.7661476 -0.33038486 -0.33536628 -0.36906592 -0.28672238 -2.7661476 0 162300 -2.7661478 -2.7661478 0.0092119794 0.034331235 -0.034870217 0.02817492 -2.7661478 0 162400 -2.7661478 -2.7661478 0.0018113344 -0.0088436302 0.019996612 -0.0057189785 -2.7661478 0 162500 -2.7661478 -2.7661478 0.00082115274 -0.00059088519 0.0022576281 0.00079671532 -2.7661478 0 162600 -2.7661478 -2.7661478 4.6497939e-07 1.0478151e-05 -1.2026902e-06 -7.8805229e-06 -2.7661478 0 162605 -2.7661478 -2.7661478 -1.2669504e-05 4.4971481e-06 -6.084937e-05 1.8343709e-05 -2.7661478 0 Loop time of 1.66877 on 1 procs for 468 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76612969713 -2.76614778921 -2.76614778921 Force two-norm initial, final = 0.00888054 8.99235e-08 Force max component initial, final = 0.00816734 8.43536e-08 Final line search alpha, max atom move = 1 8.43536e-08 Iterations, force evaluations = 468 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 94.76 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Comm | 0.014485 | 0.014485 | 0.014485 | 0.0 | 0.87 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.04 Other | | 0.07134 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 162605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162605 -2.7668964 -2.7668964 -2.4714641 2.0530918 -1.6171045 -7.8503795 -2.7668964 0 162700 -2.7669279 -2.7669279 -0.31443512 -0.30667126 -0.48069993 -0.15593417 -2.7669279 0 162800 -2.7669291 -2.7669291 -0.13674261 -0.1224764 -0.30021531 0.012463896 -2.7669291 0 162900 -2.7669292 -2.7669292 -0.0082640698 -0.016354476 -0.03227292 0.023835186 -2.7669292 0 163000 -2.7669293 -2.7669293 0.0019104275 0.0060258977 0.035825602 -0.036120217 -2.7669293 0 163100 -2.7669293 -2.7669293 0.0063744095 0.0044616402 -0.0057890354 0.020450624 -2.7669293 0 163200 -2.7669293 -2.7669293 -0.00013510179 -0.00015437631 -8.557181e-05 -0.00016535724 -2.7669293 0 163259 -2.7669293 -2.7669293 -9.5349825e-05 -8.3077688e-05 5.9646569e-05 -0.00026261836 -2.7669293 0 Loop time of 1.58546 on 1 procs for 654 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76689641722 -2.76692926115 -2.76692926115 Force two-norm initial, final = 0.0118485 4.56984e-07 Force max component initial, final = 0.0108825 3.64071e-07 Final line search alpha, max atom move = 1 3.64071e-07 Iterations, force evaluations = 654 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 94.88 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.06 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 1.20 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.06029 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 163259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163259 -2.7678553 -2.7678553 -3.0819571 2.5869497 -2.6589728 -9.1738483 -2.7678553 0 163300 -2.767899 -2.767899 -0.74738809 0.034220755 -2.0742185 -0.20216658 -2.767899 0 163400 -2.7679028 -2.7679028 -0.49884041 -0.54070529 -0.53299382 -0.4228221 -2.7679028 0 163500 -2.7679034 -2.7679034 -0.062748394 -0.090062947 -0.022964814 -0.075217421 -2.7679034 0 163600 -2.7679034 -2.7679034 -0.012941494 0.004316685 -0.023666746 -0.019474422 -2.7679034 0 163700 -2.7679034 -2.7679034 0.0018723681 -0.00056546681 -0.0021881534 0.0083707246 -2.7679034 0 163773 -2.7679034 -2.7679034 5.4616471e-05 -0.00013179307 6.5011216e-05 0.00023063126 -2.7679034 0 Loop time of 1.4673 on 1 procs for 514 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76785526967 -2.7679034405 -2.7679034405 Force two-norm initial, final = 0.0141861 5.28882e-07 Force max component initial, final = 0.0127148 3.19668e-07 Final line search alpha, max atom move = 1 3.19668e-07 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3904 | 1.3904 | 1.3904 | 0.0 | 94.76 Neigh | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.11 Comm | 0.015341 | 0.015341 | 0.015341 | 0.0 | 1.05 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.05909 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163773 -2.7689359 -2.7689359 -4.1427128 2.0612467 -3.3649936 -11.124391 -2.7689359 0 163800 -2.7689933 -2.7689933 -1.2419557 -2.1621571 -1.3739061 -0.18980388 -2.7689933 0 163900 -2.7690006 -2.7690006 -0.55159628 -0.66943051 -0.27446064 -0.7108977 -2.7690006 0 164000 -2.7690015 -2.7690015 -0.015039529 0.12330629 -0.025410049 -0.14301483 -2.7690015 0 164100 -2.7690015 -2.7690015 0.046895252 0.059921784 0.075521415 0.0052425571 -2.7690015 0 164200 -2.7690015 -2.7690015 -0.00079920514 -0.006673463 -0.0003171999 0.0045930475 -2.7690015 0 164300 -2.7690015 -2.7690015 -0.002611558 -0.0039254314 -0.0022571299 -0.0016521126 -2.7690015 0 164400 -2.7690015 -2.7690015 -0.0014028404 -0.0016211218 1.0152732e-05 -0.0025975521 -2.7690015 0 164500 -2.7690015 -2.7690015 -0.0001393762 -0.00010406778 -0.00017138057 -0.00014268025 -2.7690015 0 164600 -2.7690015 -2.7690015 -8.691782e-06 1.388755e-05 -1.2122638e-05 -2.7840257e-05 -2.7690015 0 164662 -2.7690015 -2.7690015 -3.2961619e-05 -4.6111603e-05 -4.9766373e-05 -3.0068796e-06 -2.7690015 0 Loop time of 2.14548 on 1 procs for 889 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 = -2.76893589211 -2.7690015453 -2.7690015453 Force two-norm initial, final = 0.0168658 1.0528e-07 Force max component initial, final = 0.0154148 6.89445e-08 Final line search alpha, max atom move = 1 6.89445e-08 Iterations, force evaluations = 889 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0082 | 2.0082 | 2.0082 | 0.0 | 93.60 Neigh | 0.0024033 | 0.0024033 | 0.0024033 | 0.0 | 0.11 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 1.21 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.05 Other | | 0.1077 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 164662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164662 -2.7700397 -2.7700397 -3.7600464 3.1632281 -3.8646677 -10.578699 -2.7700397 0 164700 -2.770097 -2.770097 0.33105437 0.24266259 -0.10092194 0.85142246 -2.770097 0 164800 -2.7701021 -2.7701021 -0.054261894 0.15650456 -0.44138767 0.12209743 -2.7701021 0 164900 -2.770103 -2.770103 -0.013681268 -0.091380897 0.086831593 -0.036494501 -2.770103 0 165000 -2.7701032 -2.7701032 -0.012668739 0.043041308 0.0055129405 -0.086560466 -2.7701032 0 165100 -2.7701032 -2.7701032 0.006241998 0.0007799386 0.0014184491 0.016527606 -2.7701032 0 165200 -2.7701032 -2.7701032 -0.00054373236 -0.0026179149 0.0039736482 -0.0029869304 -2.7701032 0 165300 -2.7701032 -2.7701032 -0.0033515183 -0.0012421706 -0.0037012735 -0.0051111109 -2.7701032 0 165400 -2.7701032 -2.7701032 -0.00082812442 -3.7942844e-05 -0.00032889674 -0.0021175337 -2.7701032 0 165500 -2.7701032 -2.7701032 -0.00053236567 0.00024362199 0.00016629064 -0.0020070097 -2.7701032 0 165600 -2.7701032 -2.7701032 -0.00033001466 0.00010590224 0.00035805842 -0.0014540046 -2.7701032 0 165700 -2.7701032 -2.7701032 -8.6983204e-05 0.00011589018 3.1676082e-05 -0.00040851588 -2.7701032 0 165722 -2.7701032 -2.7701032 1.0067094e-05 8.8893023e-06 1.1367387e-05 9.9445935e-06 -2.7701032 0 Loop time of 2.92726 on 1 procs for 1060 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77003967997 -2.77010319245 -2.77010319245 Force two-norm initial, final = 0.01671 4.6586e-08 Force max component initial, final = 0.0146544 1.57444e-08 Final line search alpha, max atom move = 0.5 7.87219e-09 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7537 | 2.7537 | 2.7537 | 0.0 | 94.07 Neigh | 0.003438 | 0.003438 | 0.003438 | 0.0 | 0.12 Comm | 0.03125 | 0.03125 | 0.03125 | 0.0 | 1.07 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.05 Other | | 0.1373 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165722 -2.7709846 -2.7709846 -3.3167173 3.2174091 -4.2270229 -8.9405382 -2.7709846 0 165800 -2.7710286 -2.7710286 0.26474978 0.20789594 0.21847738 0.367876 -2.7710286 0 165900 -2.77103 -2.77103 0.14621646 0.099810861 0.28460746 0.054231055 -2.77103 0 166000 -2.77103 -2.77103 0.0024322994 0.014738494 0.0015732162 -0.0090148121 -2.77103 0 166100 -2.77103 -2.77103 -0.014763529 -0.014721178 -0.015192491 -0.01437692 -2.77103 0 166200 -2.77103 -2.77103 -2.0952124e-05 0.00013145011 5.1051085e-05 -0.00024535757 -2.77103 0 166300 -2.77103 -2.77103 0.00025211791 0.00023674659 0.00022204501 0.00029756212 -2.77103 0 166400 -2.77103 -2.77103 -4.8205129e-07 -1.0443931e-06 -7.6325075e-07 3.6148995e-07 -2.77103 0 166479 -2.77103 -2.77103 2.4567604e-07 -1.16852e-07 5.8880451e-07 2.650756e-07 -2.77103 0 Loop time of 1.91026 on 1 procs for 757 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77098458603 -2.77103003108 -2.77103003108 Force two-norm initial, final = 0.0148146 9.74417e-10 Force max component initial, final = 0.0123816 8.15361e-10 Final line search alpha, max atom move = 1 8.15361e-10 Iterations, force evaluations = 757 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8071 | 1.8071 | 1.8071 | 0.0 | 94.60 Neigh | 0.0032713 | 0.0032713 | 0.0032713 | 0.0 | 0.17 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 1.18 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.05 Other | | 0.07616 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 166479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166479 -2.7715182 -2.7715182 -1.6964884 4.1207138 -4.2854243 -4.9247546 -2.7715182 0 166500 -2.7715317 -2.7715317 0.47655643 0.17954161 1.3215941 -0.071466445 -2.7715317 0 166600 -2.7715328 -2.7715328 0.07260108 0.19330632 0.021556435 0.0029404822 -2.7715328 0 166700 -2.7715329 -2.7715329 0.041210744 0.049929583 0.053161023 0.020541626 -2.7715329 0 166800 -2.7715329 -2.7715329 0.0092548942 0.005376223 0.012969763 0.0094186967 -2.7715329 0 166900 -2.7715329 -2.7715329 0.0020180499 0.0019431524 0.00034896288 0.0037620346 -2.7715329 0 167000 -2.7715329 -2.7715329 5.6800563e-05 3.30365e-05 4.2608083e-05 9.4757107e-05 -2.7715329 0 167046 -2.7715329 -2.7715329 -9.0407273e-07 -9.3598272e-06 -3.486875e-06 1.0134484e-05 -2.7715329 0 Loop time of 1.73672 on 1 procs for 567 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77151824289 -2.77153286935 -2.77153286935 Force two-norm initial, final = 0.0108613 1.99189e-08 Force max component initial, final = 0.00681868 1.40325e-08 Final line search alpha, max atom move = 1 1.40325e-08 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6073 | 1.6073 | 1.6073 | 0.0 | 92.55 Neigh | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.05 Comm | 0.017024 | 0.017024 | 0.017024 | 0.0 | 0.98 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.04 Other | | 0.1107 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167046 -2.7713702 -2.7713702 0.6200173 4.3662712 -3.9572716 1.4510524 -2.7713702 0 167100 -2.7713724 -2.7713724 -0.10993083 -0.079266457 -0.13627093 -0.11425511 -2.7713724 0 167200 -2.7713724 -2.7713724 0.0044344523 0.0037617002 0.0049587149 0.0045829419 -2.7713724 0 167294 -2.7713724 -2.7713724 1.9874814e-05 2.8891292e-05 0.00010312291 -7.2389757e-05 -2.7713724 0 Loop time of 0.604784 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7713702305 -2.77137239373 -2.77137239373 Force two-norm initial, final = 0.0084207 2.92063e-07 Force max component initial, final = 0.00604475 1.42798e-07 Final line search alpha, max atom move = 1 1.42798e-07 Iterations, force evaluations = 248 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5711 | 0.5711 | 0.5711 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078855 | 0.0078855 | 0.0078855 | 0.0 | 1.30 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.07 Other | | 0.02534 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167294 -2.7704057 -2.7704057 3.8284361 4.3770725 -2.8127653 9.9210012 -2.7704057 0 167300 -2.7704383 -2.7704383 0.93426159 4.1775477 -0.11406892 -1.260694 -2.7704383 0 167400 -2.7704524 -2.7704524 -0.039236866 0.070517222 -0.22379042 0.035562596 -2.7704524 0 167500 -2.7704531 -2.7704531 -0.060388866 -0.16965377 0.050770702 -0.06228353 -2.7704531 0 167600 -2.7704534 -2.7704534 -0.011104025 -0.060730581 -0.032634668 0.060053175 -2.7704534 0 167700 -2.7704535 -2.7704535 0.0094804105 0.0092139698 0.0064416857 0.012785576 -2.7704535 0 167800 -2.7704535 -2.7704535 -0.0019162087 -0.0010336966 -0.0028390248 -0.0018759048 -2.7704535 0 167900 -2.7704535 -2.7704535 0.0034541365 0.0030569011 0.0035932798 0.0037122286 -2.7704535 0 168000 -2.7704535 -2.7704535 0.00030879147 0.00033013098 0.00028566855 0.00031057489 -2.7704535 0 168009 -2.7704535 -2.7704535 0.00016108554 0.00039466063 -3.3824947e-05 0.00012242094 -2.7704535 0 Loop time of 1.89758 on 1 procs for 715 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 = -2.77040572775 -2.77045346632 -2.77045346632 Force two-norm initial, final = 0.0159567 6.16131e-07 Force max component initial, final = 0.0137354 5.46472e-07 Final line search alpha, max atom move = 1 5.46472e-07 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8038 | 1.8038 | 1.8038 | 0.0 | 95.06 Neigh | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 0.10 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 1.13 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.05 Other | | 0.06925 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168009 -2.7687392 -2.7687392 6.1509311 3.703009 -2.4569891 17.206773 -2.7687392 0 168100 -2.7688796 -2.7688796 -0.0037386159 0.089450837 -0.53440639 0.4337397 -2.7688796 0 168200 -2.7688799 -2.7688799 -0.032634408 -0.036008744 0.0087502434 -0.070644722 -2.7688799 0 168300 -2.7688799 -2.7688799 0.017867114 0.016956278 0.018755071 0.017889993 -2.7688799 0 168400 -2.7688799 -2.7688799 -0.0012885267 -0.00085547006 -0.0026378991 -0.00037221086 -2.7688799 0 168500 -2.7688799 -2.7688799 -3.5537587e-05 -7.6223488e-05 -5.0257773e-05 1.98685e-05 -2.7688799 0 168600 -2.7688799 -2.7688799 -6.3515403e-06 -2.5138684e-05 3.195912e-07 5.7644721e-06 -2.7688799 0 168700 -2.7688799 -2.7688799 -3.4306115e-06 -1.8361848e-05 -7.8853046e-07 8.8585437e-06 -2.7688799 0 168716 -2.7688799 -2.7688799 5.1085121e-08 1.0529766e-07 -7.8655971e-08 1.2661367e-07 -2.7688799 0 Loop time of 2.34358 on 1 procs for 707 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76873917202 -2.76887987569 -2.76887987569 Force two-norm initial, final = 0.0255076 3.49951e-09 Force max component initial, final = 0.0238278 9.25935e-10 Final line search alpha, max atom move = 0.5 4.62967e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2187 | 2.2187 | 2.2187 | 0.0 | 94.67 Neigh | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.15 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 0.88 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.04 Other | | 0.09966 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 168716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168716 -2.7666573 -2.7666573 7.8441557 2.1440149 -1.4937676 22.88222 -2.7666573 0 168800 -2.7668891 -2.7668891 0.42212284 0.76108063 0.9194783 -0.4141904 -2.7668891 0 168900 -2.7668919 -2.7668919 0.20529713 0.33082644 0.28835566 -0.0032907118 -2.7668919 0 169000 -2.7668924 -2.7668924 0.16621478 0.17406798 0.22048193 0.10409443 -2.7668924 0 169100 -2.7668926 -2.7668926 0.027243184 0.066644408 0.012416717 0.0026684257 -2.7668926 0 169200 -2.7668926 -2.7668926 -0.0042071045 0.0066129449 -0.0090466739 -0.010187584 -2.7668926 0 169300 -2.7668926 -2.7668926 0.0042427336 -0.0026970143 0.016685379 -0.001260164 -2.7668926 0 169400 -2.7668926 -2.7668926 -1.6110308e-05 -0.0032126924 0.004833515 -0.0016691535 -2.7668926 0 169500 -2.7668926 -2.7668926 -1.6654009e-05 4.5762327e-05 -0.0001802212 8.4496849e-05 -2.7668926 0 169600 -2.7668926 -2.7668926 -1.2022776e-05 2.4966694e-05 -0.00012186957 6.0834552e-05 -2.7668926 0 169700 -2.7668926 -2.7668926 -9.3643813e-06 1.4811301e-05 -9.3955656e-05 5.1051211e-05 -2.7668926 0 169800 -2.7668926 -2.7668926 3.0047802e-05 0.0001803216 -7.8735756e-05 -1.1442439e-05 -2.7668926 0 169900 -2.7668926 -2.7668926 2.2460929e-07 -3.1004398e-07 3.5252621e-07 6.3134563e-07 -2.7668926 0 170000 -2.7668926 -2.7668926 -7.7108495e-09 -9.2136957e-09 2.1291097e-09 -1.6047963e-08 -2.7668926 0 170028 -2.7668926 -2.7668926 -8.4579954e-09 -1.5452407e-08 -6.0967292e-10 -9.3119065e-09 -2.7668926 0 Loop time of 3.07474 on 1 procs for 1312 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76665730008 -2.76689263012 -2.76689263012 Force two-norm initial, final = 0.0331025 2.51029e-11 Force max component initial, final = 0.0316989 2.14187e-11 Final line search alpha, max atom move = 1 2.14187e-11 Iterations, force evaluations = 1312 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8923 | 2.8923 | 2.8923 | 0.0 | 94.07 Neigh | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.64 Comm | 0.035742 | 0.035742 | 0.035742 | 0.0 | 1.16 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.05 Other | | 0.1252 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 170028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170028 -2.7644571 -2.7644571 9.047547 1.5889598 -0.42421847 25.9779 -2.7644571 0 170100 -2.7647425 -2.7647425 0.4835833 0.36295787 -0.92553254 2.0133246 -2.7647425 0 170200 -2.7647476 -2.7647476 0.034990118 -0.053945277 -0.15247263 0.31138826 -2.7647476 0 170300 -2.7647477 -2.7647477 -0.0028818501 -0.066819551 -0.017186774 0.075360775 -2.7647477 0 170400 -2.7647477 -2.7647477 -0.0010225971 -0.0020776683 0.0058908818 -0.0068810046 -2.7647477 0 170500 -2.7647477 -2.7647477 -0.0017370967 -0.014239614 -0.0047223793 0.013750703 -2.7647477 0 170600 -2.7647477 -2.7647477 0.0018529144 0.0035383027 0.0029572426 -0.00093680211 -2.7647477 0 170700 -2.7647477 -2.7647477 -3.8058133e-05 -0.00012658986 -2.5114531e-05 3.7529995e-05 -2.7647477 0 170800 -2.7647477 -2.7647477 0.00014982729 6.5411578e-05 0.00016411861 0.00021995168 -2.7647477 0 170887 -2.7647477 -2.7647477 5.2887649e-07 -2.9191289e-08 9.0542036e-07 7.1040039e-07 -2.7647477 0 Loop time of 2.76713 on 1 procs for 859 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76445708443 -2.76474774667 -2.76474774667 Force two-norm initial, final = 0.0374013 1.64385e-09 Force max component initial, final = 0.0360048 1.25556e-09 Final line search alpha, max atom move = 1 1.25556e-09 Iterations, force evaluations = 859 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5865 | 2.5865 | 2.5865 | 0.0 | 93.47 Neigh | 0.0036061 | 0.0036061 | 0.0036061 | 0.0 | 0.13 Comm | 0.040862 | 0.040862 | 0.040862 | 0.0 | 1.48 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.04 Other | | 0.1348 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 170887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170887 -2.7623493 -2.7623493 9.0210097 0.89257543 -0.25223666 26.42269 -2.7623493 0 170900 -2.7625947 -2.7625947 3.3446279 5.0890651 -4.6155148 9.5603333 -2.7625947 0 171000 -2.7626412 -2.7626412 0.88187035 0.73596285 1.1855155 0.72413272 -2.7626412 0 171100 -2.7626423 -2.7626423 0.023951519 0.037514015 0.053414922 -0.019074381 -2.7626423 0 171200 -2.7626423 -2.7626423 0.0038050325 0.029765399 0.016360617 -0.034710919 -2.7626423 0 171300 -2.7626423 -2.7626423 0.014791442 -0.0039042606 0.032954435 0.015324151 -2.7626423 0 171400 -2.7626423 -2.7626423 0.00283522 0.0021887152 -0.00082336366 0.0071403086 -2.7626423 0 171500 -2.7626423 -2.7626423 -0.00089981685 0.0019615154 0.00017068108 -0.004831647 -2.7626423 0 171600 -2.7626423 -2.7626423 -0.00096379784 -0.00052420364 -0.0013481678 -0.0010190221 -2.7626423 0 171643 -2.7626423 -2.7626423 0.00014725462 0.0001480477 0.00016143058 0.00013228558 -2.7626423 0 Loop time of 1.86566 on 1 procs for 756 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76234933465 -2.76264233578 -2.76264233578 Force two-norm initial, final = 0.0379701 3.73786e-07 Force max component initial, final = 0.0366422 2.2399e-07 Final line search alpha, max atom move = 1 2.2399e-07 Iterations, force evaluations = 756 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7593 | 1.7593 | 1.7593 | 0.0 | 94.30 Neigh | 0.003351 | 0.003351 | 0.003351 | 0.0 | 0.18 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 1.15 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.05 Other | | 0.0804 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 171643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171643 -2.7604359 -2.7604359 8.7907716 0.39475694 0.33652069 25.641037 -2.7604359 0 171700 -2.7606989 -2.7606989 0.48836319 2.4666103 1.2878344 -2.2893552 -2.7606989 0 171800 -2.7607034 -2.7607034 -0.24895248 0.060121801 -0.27531457 -0.53166467 -2.7607034 0 171900 -2.7607035 -2.7607035 -7.5725709e-05 0.0057950743 -0.087947341 0.081925089 -2.7607035 0 172000 -2.7607036 -2.7607036 0.0096457085 0.036456825 0.026241737 -0.033761436 -2.7607036 0 172100 -2.7607036 -2.7607036 0.0031349383 0.0022811325 0.0020492206 0.0050744619 -2.7607036 0 172200 -2.7607036 -2.7607036 -0.0024096046 -0.00011844261 -0.012735029 0.0056246581 -2.7607036 0 172300 -2.7607036 -2.7607036 -0.00040244007 -5.5888229e-05 -0.00047716834 -0.00067426365 -2.7607036 0 Loop time of 1.67503 on 1 procs for 657 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76043591341 -2.76070358081 -2.76070358081 Force two-norm initial, final = 0.036779 1.21368e-06 Force max component initial, final = 0.0355794 9.35588e-07 Final line search alpha, max atom move = 1 9.35588e-07 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5745 | 1.5745 | 1.5745 | 0.0 | 94.00 Neigh | 0.004302 | 0.004302 | 0.004302 | 0.0 | 0.26 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 1.12 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.05 Other | | 0.07642 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 172300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172300 -2.7587776 -2.7587776 7.1701834 -1.1142928 0.0017590707 22.623084 -2.7587776 0 172400 -2.7589885 -2.7589885 -0.24093161 -0.41952482 -0.20921209 -0.094057916 -2.7589885 0 172500 -2.7589896 -2.7589896 0.0099209125 -0.049487928 0.029451397 0.049799268 -2.7589896 0 172600 -2.7589898 -2.7589898 -0.01721324 -0.031671151 -0.014799206 -0.0051693619 -2.7589898 0 172700 -2.7589898 -2.7589898 -0.026247677 -0.025934904 -0.040458972 -0.012349155 -2.7589898 0 172800 -2.7589898 -2.7589898 -0.0097802331 -0.011529147 -0.022520341 0.0047087891 -2.7589898 0 172900 -2.7589898 -2.7589898 -0.0019310932 -0.0041891378 -0.0090086737 0.0074045318 -2.7589898 0 173000 -2.7589898 -2.7589898 0.00069443645 -0.00046640511 -0.0011742573 0.0037239718 -2.7589898 0 173094 -2.7589898 -2.7589898 8.5463824e-06 -4.2357163e-05 -8.8512357e-05 0.00015650867 -2.7589898 0 Loop time of 2.28991 on 1 procs for 794 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75877763965 -2.75898981478 -2.75898981478 Force two-norm initial, final = 0.032499 2.75373e-07 Force max component initial, final = 0.0314107 2.17294e-07 Final line search alpha, max atom move = 1 2.17294e-07 Iterations, force evaluations = 794 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1137 | 2.1137 | 2.1137 | 0.0 | 92.31 Neigh | 0.0023668 | 0.0023668 | 0.0023668 | 0.0 | 0.10 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.96 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.04 Other | | 0.1506 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 173094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173094 -2.7573427 -2.7573427 6.3723778 -0.99655789 0.16782211 19.945869 -2.7573427 0 173100 -2.7574525 -2.7574525 -0.50775057 1.0597927 1.875187 -4.4582314 -2.7574525 0 173200 -2.757507 -2.757507 0.31272613 0.36409241 -0.034264888 0.60835088 -2.757507 0 173300 -2.7575079 -2.7575079 0.013344467 -0.027488393 0.017441612 0.050080181 -2.7575079 0 173400 -2.7575079 -2.7575079 -0.0010598933 0.006984091 -0.072750331 0.06258656 -2.7575079 0 173500 -2.757508 -2.757508 0.0067616238 0.0040572452 0.0094411747 0.0067864515 -2.757508 0 173600 -2.757508 -2.757508 0.0017412981 0.00083944542 0.0024586531 0.0019257959 -2.757508 0 173665 -2.757508 -2.757508 -0.00045218253 -0.00044047156 -0.0004507292 -0.00046534683 -2.757508 0 Loop time of 1.2886 on 1 procs for 571 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 = -2.75734265961 -2.75750795692 -2.75750795692 Force two-norm initial, final = 0.0286444 1.17507e-06 Force max component initial, final = 0.0277079 6.46432e-07 Final line search alpha, max atom move = 1 6.46432e-07 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 94.13 Neigh | 0.0035789 | 0.0035789 | 0.0035789 | 0.0 | 0.28 Comm | 0.016378 | 0.016378 | 0.016378 | 0.0 | 1.27 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.05488 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 173665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173665 -2.7561449 -2.7561449 5.0022318 -1.3933439 -0.034952689 16.434992 -2.7561449 0 173700 -2.7562496 -2.7562496 -0.78929703 -1.6692841 -0.68327562 -0.015331415 -2.7562496 0 173800 -2.7562594 -2.7562594 0.13613706 -0.4269488 0.42241477 0.41294519 -2.7562594 0 173900 -2.7562613 -2.7562613 -0.013331937 -0.19234072 0.12067928 0.031665633 -2.7562613 0 174000 -2.7562614 -2.7562614 0.004809626 -0.047673792 0.033708188 0.028394482 -2.7562614 0 174100 -2.7562614 -2.7562614 0.002857281 -0.0072063563 -0.0063277478 0.022105947 -2.7562614 0 174200 -2.7562614 -2.7562614 0.00011256284 0.0001131012 0.0001562125 6.8374836e-05 -2.7562614 0 174300 -2.7562614 -2.7562614 1.2942852e-06 7.1470128e-06 1.6052962e-05 -1.9317119e-05 -2.7562614 0 174372 -2.7562614 -2.7562614 2.3054906e-08 -5.2210915e-09 8.3104705e-08 -8.7188973e-09 -2.7562614 0 Loop time of 1.7498 on 1 procs for 707 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75614490181 -2.75626143794 -2.75626143794 Force two-norm initial, final = 0.0236819 1.16386e-09 Force max component initial, final = 0.0228417 2.3144e-10 Final line search alpha, max atom move = 0.5 1.1572e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 94.08 Neigh | 0.0035779 | 0.0035779 | 0.0035779 | 0.0 | 0.20 Comm | 0.02015 | 0.02015 | 0.02015 | 0.0 | 1.15 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.016619 | 0.016619 | 0.016619 | 0.0 | 0.95 Other | | 0.06311 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 174372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174372 -2.755164 -2.755164 4.3776538 -1.0221584 0.15798331 13.997136 -2.755164 0 174400 -2.7552345 -2.7552345 -2.118836 -1.4223769 -3.2672285 -1.6669026 -2.7552345 0 174500 -2.7552449 -2.7552449 -0.0043556803 -0.33702682 0.57251466 -0.24855488 -2.7552449 0 174600 -2.7552467 -2.7552467 0.0041335428 0.069188604 -0.19981425 0.14302627 -2.7552467 0 174700 -2.7552468 -2.7552468 0.013156373 0.039670331 0.031033467 -0.031234678 -2.7552468 0 174800 -2.7552468 -2.7552468 0.022367418 0.043708614 0.0022607336 0.021132906 -2.7552468 0 174900 -2.7552468 -2.7552468 -0.0074861914 -0.016637298 0.0019931849 -0.0078144612 -2.7552468 0 175000 -2.7552468 -2.7552468 0.00077001525 0.0019540123 -0.00050732554 0.00086335902 -2.7552468 0 175078 -2.7552468 -2.7552468 2.050792e-06 3.5393316e-06 1.7437802e-06 8.6926419e-07 -2.7552468 0 Loop time of 2.27363 on 1 procs for 706 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75516397569 -2.75524682798 -2.75524682798 Force two-norm initial, final = 0.0201201 1.70926e-07 Force max component initial, final = 0.0194612 3.29791e-08 Final line search alpha, max atom move = 0.5 1.64896e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1193 | 2.1193 | 2.1193 | 0.0 | 93.21 Neigh | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.08 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.92 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.04 Other | | 0.1306 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175078 -2.7543963 -2.7543963 3.4319129 -0.88900287 0.13180502 11.052937 -2.7543963 0 175100 -2.7544438 -2.7544438 -0.064336819 -0.15053272 -0.032670868 -0.0098068694 -2.7544438 0 175200 -2.7544484 -2.7544484 -0.038842841 -0.0043098062 -0.042500008 -0.069718709 -2.7544484 0 175300 -2.7544486 -2.7544486 -0.012834745 -0.024612655 -0.012440942 -0.0014506384 -2.7544486 0 175400 -2.7544486 -2.7544486 -0.0035022716 -0.0070562201 0.00023460773 -0.0036852024 -2.7544486 0 175500 -2.7544486 -2.7544486 0.00025997638 0.00018972432 0.00054114292 4.9061905e-05 -2.7544486 0 175600 -2.7544486 -2.7544486 -0.00017014436 -0.00046738817 -0.00037787543 0.00033483053 -2.7544486 0 175655 -2.7544486 -2.7544486 -2.0380164e-05 -3.41779e-05 -3.9570773e-05 1.2608181e-05 -2.7544486 0 Loop time of 1.42765 on 1 procs for 577 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75439628826 -2.75444864082 -2.75444864082 Force two-norm initial, final = 0.0158941 7.50864e-08 Force max component initial, final = 0.0153731 5.50517e-08 Final line search alpha, max atom move = 1 5.50517e-08 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 94.87 Neigh | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.16 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 1.17 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.0534 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175655 -2.7538271 -2.7538271 2.5329077 -0.70195831 0.098619614 8.2020617 -2.7538271 0 175700 -2.7538538 -2.7538538 -0.20617284 0.82878999 -0.38657632 -1.0607322 -2.7538538 0 175800 -2.7538562 -2.7538562 0.071103623 -0.2093918 0.24699867 0.175704 -2.7538562 0 175900 -2.7538563 -2.7538563 -0.013074607 -0.0071083015 -0.024807775 -0.0073077436 -2.7538563 0 176000 -2.7538563 -2.7538563 0.013942872 0.030469001 0.015269917 -0.0039103033 -2.7538563 0 176100 -2.7538563 -2.7538563 0.014225529 0.018439711 0.015604249 0.0086326268 -2.7538563 0 176200 -2.7538563 -2.7538563 0.00018189188 0.0010344631 0.00062240341 -0.0011111908 -2.7538563 0 176208 -2.7538563 -2.7538563 -0.00030518789 -0.00011196878 1.5399044e-06 -0.00080513479 -2.7538563 0 Loop time of 1.2172 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75382707711 -2.75385633611 -2.75385633611 Force two-norm initial, final = 0.0117979 1.13314e-06 Force max component initial, final = 0.0114112 1.12015e-06 Final line search alpha, max atom move = 1 1.12015e-06 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 94.48 Neigh | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.13 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 1.26 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.05 Other | | 0.04954 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176208 -2.7534479 -2.7534479 1.6778215 -0.48246033 0.062538723 5.4533861 -2.7534479 0 176300 -2.753461 -2.753461 0.040541289 0.079942707 -0.037386311 0.079067473 -2.753461 0 176400 -2.753461 -2.753461 0.0047737509 0.0068152585 -0.0038514862 0.01135748 -2.753461 0 176500 -2.753461 -2.753461 0.0021312053 0.0035533483 -0.00056875757 0.003409025 -2.753461 0 176543 -2.753461 -2.753461 -0.00036530349 -0.00082825682 -0.00044360779 0.00017595415 -2.753461 0 Loop time of 0.804026 on 1 procs for 335 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75344785036 -2.75346099747 -2.75346099747 Force two-norm initial, final = 0.00784548 1.50882e-06 Force max component initial, final = 0.00758871 1.15275e-06 Final line search alpha, max atom move = 1 1.15275e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76097 | 0.76097 | 0.76097 | 0.0 | 94.64 Neigh | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Comm | 0.0099404 | 0.0099404 | 0.0099404 | 0.0 | 1.24 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.06 Other | | 0.03178 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 176543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176543 -2.7532527 -2.7532527 0.8607339 -0.24743047 0.025108545 2.8045236 -2.7532527 0 176600 -2.7532561 -2.7532561 0.1833313 0.38032442 0.059256262 0.11041322 -2.7532561 0 176700 -2.7532562 -2.7532562 -0.00056718513 -0.0039059495 0.0017083782 0.00049601585 -2.7532562 0 176800 -2.7532562 -2.7532562 -0.00028628381 0.0011620477 -0.0014387755 -0.00058212364 -2.7532562 0 176852 -2.7532562 -2.7532562 -0.00034586392 -5.2107917e-05 -0.00063680165 -0.0003486822 -2.7532562 0 Loop time of 0.709685 on 1 procs for 309 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75325269443 -2.75325622833 -2.75325622833 Force two-norm initial, final = 0.00403432 1.03722e-06 Force max component initial, final = 0.00390323 8.86339e-07 Final line search alpha, max atom move = 1 8.86339e-07 Iterations, force evaluations = 309 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67382 | 0.67382 | 0.67382 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085983 | 0.0085983 | 0.0085983 | 0.0 | 1.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.05 Other | | 0.02685 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176852 -2.7532385 -2.7532385 0.073531855 -0.0076169882 -0.011845844 0.2400584 -2.7532385 0 176900 -2.7532386 -2.7532386 0.0039561506 0.005423647 0.0026160185 0.0038287865 -2.7532386 0 177000 -2.7532386 -2.7532386 0.00026830672 -0.00051483252 0.00054238113 0.00077737156 -2.7532386 0 177026 -2.7532386 -2.7532386 -0.00017294902 -0.00011691169 -0.00024718127 -0.00015475411 -2.7532386 0 Loop time of 0.51292 on 1 procs for 174 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75323854734 -2.75323857383 -2.75323857383 Force two-norm initial, final = 0.000344693 4.98349e-07 Force max component initial, final = 0.00033413 3.44046e-07 Final line search alpha, max atom move = 1 3.44046e-07 Iterations, force evaluations = 174 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47983 | 0.47983 | 0.47983 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 3.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.04 Other | | 0.01561 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 177026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177026 -2.7534053 -2.7534053 -0.6920764 0.22387033 -0.047387192 -2.2527123 -2.7534053 0 177100 -2.7534077 -2.7534077 0.0052623859 0.082628115 -0.0080837075 -0.05875725 -2.7534077 0 177200 -2.7534077 -2.7534077 -0.0014976007 -0.0038492129 -0.0023454881 0.001701899 -2.7534077 0 177300 -2.7534077 -2.7534077 4.1857494e-06 9.4938426e-06 7.0563119e-06 -3.9929064e-06 -2.7534077 0 177400 -2.7534077 -2.7534077 -1.1521676e-07 -3.569706e-07 -7.7873089e-07 7.9005122e-07 -2.7534077 0 177500 -2.7534077 -2.7534077 -1.7990395e-08 -4.0914736e-08 -9.1952069e-08 7.889562e-08 -2.7534077 0 177600 -2.7534077 -2.7534077 3.3095828e-10 -4.9042062e-09 1.8451017e-09 4.0519793e-09 -2.7534077 0 177659 -2.7534077 -2.7534077 9.2078291e-11 9.6153008e-11 1.3664325e-10 4.3438613e-11 -2.7534077 0 Loop time of 1.54045 on 1 procs for 633 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75340532511 -2.7534076892 -2.7534076892 Force two-norm initial, final = 0.00324407 2.59912e-13 Force max component initial, final = 0.0031355 1.9018e-13 Final line search alpha, max atom move = 1 1.9018e-13 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 1.20 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.05 Other | | 0.05792 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177659 -2.7537559 -2.7537559 -1.4442217 0.43822237 -0.081710202 -4.6891771 -2.7537559 0 177700 -2.7537661 -2.7537661 0.097464878 -0.017221028 0.16586769 0.14374797 -2.7537661 0 177800 -2.7537663 -2.7537663 0.027779693 0.017907168 0.039750062 0.02568185 -2.7537663 0 177900 -2.7537663 -2.7537663 0.020448929 0.021667198 0.027112881 0.012566707 -2.7537663 0 178000 -2.7537664 -2.7537664 0.0049301751 0.0074463561 0.0056952412 0.0016489278 -2.7537664 0 178094 -2.7537664 -2.7537664 -7.6257219e-05 -0.00040347672 0.0002073252 -3.2620143e-05 -2.7537664 0 Loop time of 0.990851 on 1 procs for 435 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 = -2.75375590452 -2.75376635088 -2.75376635088 Force two-norm initial, final = 0.00674898 6.36202e-07 Force max component initial, final = 0.00652635 5.61474e-07 Final line search alpha, max atom move = 1 5.61474e-07 Iterations, force evaluations = 435 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93595 | 0.93595 | 0.93595 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 1.30 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.0414 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178094 -2.754296 -2.754296 -2.1901847 0.62485511 -0.11389587 -7.0815133 -2.754296 0 178100 -2.7543124 -2.7543124 -0.32130867 -0.2478306 -0.44302352 -0.2730719 -2.7543124 0 178200 -2.7543201 -2.7543201 0.0069196987 -0.094576007 -0.069714631 0.18504973 -2.7543201 0 178300 -2.7543203 -2.7543203 0.010658093 0.0019500447 -0.0062689676 0.036293202 -2.7543203 0 178400 -2.7543203 -2.7543203 0.0025003961 -0.004116478 -0.0044707106 0.016088377 -2.7543203 0 178500 -2.7543203 -2.7543203 -0.0020124947 8.960084e-06 -0.0017059985 -0.0043404457 -2.7543203 0 178571 -2.7543203 -2.7543203 -0.00035547678 -0.00075856184 -0.00039546053 8.7592028e-05 -2.7543203 0 Loop time of 1.10537 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 = -2.75429601292 -2.75432031899 -2.75432031899 Force two-norm initial, final = 0.010188 1.35708e-06 Force max component initial, final = 0.00985467 1.05539e-06 Final line search alpha, max atom move = 1 1.05539e-06 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 94.39 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.10 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 1.36 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.05 Other | | 0.04518 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 178571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178571 -2.7550339 -2.7550339 -2.9352893 0.77342766 -0.14319406 -9.4361015 -2.7550339 0 178600 -2.7550744 -2.7550744 0.33850162 0.46674862 0.21286904 0.33588719 -2.7550744 0 178700 -2.7550778 -2.7550778 -0.26724481 -0.45037803 -0.11290189 -0.23845453 -2.7550778 0 178800 -2.7550779 -2.7550779 0.03514733 0.067962524 0.011237209 0.026242255 -2.7550779 0 178900 -2.755078 -2.755078 -0.0018493509 -0.0075620521 0.0019699589 4.404045e-05 -2.755078 0 179000 -2.755078 -2.755078 -0.0025079394 -0.0033928986 -0.0023112035 -0.001819716 -2.755078 0 179100 -2.755078 -2.755078 0.0030400485 0.0078917216 0.0012439675 -1.5543561e-05 -2.755078 0 179195 -2.755078 -2.755078 -0.00020780555 0.00013660258 -0.00037474511 -0.00038527413 -2.755078 0 Loop time of 2.18748 on 1 procs for 624 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75503392109 -2.75507797198 -2.75507797198 Force two-norm initial, final = 0.0135697 7.86943e-07 Force max component initial, final = 0.0131287 5.36039e-07 Final line search alpha, max atom move = 1 5.36039e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0953 | 2.0953 | 2.0953 | 0.0 | 95.79 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.05 Comm | 0.01852 | 0.01852 | 0.01852 | 0.0 | 0.85 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.04 Other | | 0.07147 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179195 -2.7559803 -2.7559803 -3.3279446 1.3321776 -0.10294655 -11.213065 -2.7559803 0 179200 -2.7560256 -2.7560256 1.1290142 -0.53201403 4.0210602 -0.10200341 -2.7560256 0 179300 -2.7560476 -2.7560476 0.22036737 -0.27204338 0.88165875 0.051486726 -2.7560476 0 179400 -2.7560494 -2.7560494 0.050953599 -0.011341229 0.16450455 -0.0003025202 -2.7560494 0 179500 -2.7560495 -2.7560495 0.010463697 -0.010731831 0.035243363 0.0068795587 -2.7560495 0 179600 -2.7560495 -2.7560495 -0.0028264003 0.0072587857 -0.009726591 -0.0060113957 -2.7560495 0 179699 -2.7560495 -2.7560495 4.6731327e-05 0.00012022155 0.00013024729 -0.00011027486 -2.7560495 0 Loop time of 1.55511 on 1 procs for 504 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7559802754 -2.75604952141 -2.75604952141 Force two-norm initial, final = 0.0162149 3.88264e-07 Force max component initial, final = 0.0155968 1.81112e-07 Final line search alpha, max atom move = 1 1.81112e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 93.31 Neigh | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.07 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 0.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.04 Other | | 0.08704 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 179699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179699 -2.7571549 -2.7571549 -4.0873544 1.356239 -0.11659364 -13.501709 -2.7571549 0 179700 -2.7571593 -2.7571593 2.0463254 3.1701828 2.6096954 0.35909804 -2.7571593 0 179800 -2.7572502 -2.7572502 -0.71850738 -0.25082343 -1.1307587 -0.77394004 -2.7572502 0 179900 -2.7572524 -2.7572524 0.015311356 0.093637692 0.058508717 -0.10621234 -2.7572524 0 180000 -2.7572525 -2.7572525 0.04071847 0.0155968 0.077881607 0.028677003 -2.7572525 0 180100 -2.7572526 -2.7572526 -0.037032123 -0.030048954 -0.043925665 -0.037121749 -2.7572526 0 180200 -2.7572526 -2.7572526 -0.00037600845 -0.00026091085 -1.2773816e-05 -0.00085434067 -2.7572526 0 180300 -2.7572526 -2.7572526 0.00016424206 0.00038697782 0.00026126509 -0.00015551672 -2.7572526 0 180400 -2.7572526 -2.7572526 8.6964785e-06 1.0796236e-05 9.4104148e-06 5.8827848e-06 -2.7572526 0 180500 -2.7572526 -2.7572526 1.0225839e-07 5.0871464e-07 -5.6326538e-07 3.6132591e-07 -2.7572526 0 180600 -2.7572526 -2.7572526 -1.8931119e-08 -2.2782217e-08 -2.28358e-08 -1.1175339e-08 -2.7572526 0 180643 -2.7572526 -2.7572526 -7.0040786e-10 -1.6366867e-10 -1.211714e-09 -7.2584092e-10 -2.7572526 0 Loop time of 2.15359 on 1 procs for 944 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75715494749 -2.75725258015 -2.75725258015 Force two-norm initial, final = 0.0194825 2.29237e-12 Force max component initial, final = 0.0187738 1.68429e-12 Final line search alpha, max atom move = 1 1.68429e-12 Iterations, force evaluations = 944 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0048 | 2.0048 | 2.0048 | 0.0 | 93.09 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.04 Comm | 0.037737 | 0.037737 | 0.037737 | 0.0 | 1.75 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.05 Other | | 0.109 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 180643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180643 -2.7585516 -2.7585516 -5.1632931 0.82640306 -0.17042536 -16.145857 -2.7585516 0 180700 -2.7586862 -2.7586862 0.012348005 -0.59371883 -0.22773145 0.85849429 -2.7586862 0 180800 -2.7586885 -2.7586885 0.0084728522 0.084109245 -0.076188743 0.017498055 -2.7586885 0 180900 -2.7586894 -2.7586894 0.021307504 -0.0083181861 0.086672488 -0.014431791 -2.7586894 0 181000 -2.7586896 -2.7586896 0.012142119 -0.020810583 -0.0020039518 0.059240893 -2.7586896 0 181100 -2.7586896 -2.7586896 0.0066333455 0.0090364302 0.00030104354 0.010562563 -2.7586896 0 181200 -2.7586896 -2.7586896 0.00044116209 0.00032931825 0.002239366 -0.001245198 -2.7586896 0 181300 -2.7586896 -2.7586896 0.00049686336 -0.00029733962 0.0010509389 0.00073699082 -2.7586896 0 181354 -2.7586896 -2.7586896 2.9764731e-07 8.648982e-05 -0.00011540779 2.9810915e-05 -2.7586896 0 Loop time of 1.83635 on 1 procs for 711 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75855164861 -2.75868963722 -2.75868963722 Force two-norm initial, final = 0.0231821 2.21324e-07 Force max component initial, final = 0.0224418 1.60343e-07 Final line search alpha, max atom move = 0.5 8.01716e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7179 | 1.7179 | 1.7179 | 0.0 | 93.55 Neigh | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.04 Comm | 0.019155 | 0.019155 | 0.019155 | 0.0 | 1.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.05 Other | | 0.09745 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 181354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181354 -2.7601886 -2.7601886 -5.3373191 1.5098369 0.002481509 -17.524276 -2.7601886 0 181400 -2.7603575 -2.7603575 -0.39954607 -1.2653961 1.0594266 -0.99266863 -2.7603575 0 181500 -2.7603646 -2.7603646 0.0081130278 0.073697455 0.035029627 -0.084387999 -2.7603646 0 181600 -2.7603648 -2.7603648 -0.0037169514 -0.0096226464 -0.10094578 0.099417568 -2.7603648 0 181700 -2.7603649 -2.7603649 -0.0019955607 -0.026499264 -0.0062586479 0.026771229 -2.7603649 0 181800 -2.760365 -2.760365 -0.0072499123 -0.013734326 -0.012218624 0.0042032127 -2.760365 0 181900 -2.760365 -2.760365 -0.012702396 -0.01673037 -0.025883177 0.0045063587 -2.760365 0 182000 -2.760365 -2.760365 -0.0064325899 -0.0090585271 -0.010739611 0.00050036799 -2.760365 0 182081 -2.760365 -2.760365 -4.5258141e-05 0.00010928386 -0.00022184896 -2.3209319e-05 -2.760365 0 Loop time of 2.42237 on 1 procs for 727 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76018861399 -2.76036495583 -2.76036495583 Force two-norm initial, final = 0.0252568 3.46515e-07 Force max component initial, final = 0.0243463 3.08073e-07 Final line search alpha, max atom move = 1 3.08073e-07 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.321 | 2.321 | 2.321 | 0.0 | 95.81 Neigh | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.06 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.93 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.04 Other | | 0.07629 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182081 -2.7620686 -2.7620686 -6.6929735 -0.17365026 -0.054068306 -19.851202 -2.7620686 0 182100 -2.7622628 -2.7622628 1.4408041 -1.9127121 2.0068181 4.2283063 -2.7622628 0 182200 -2.7622857 -2.7622857 -0.66570992 -1.1979729 0.23895687 -1.0381137 -2.7622857 0 182300 -2.7622872 -2.7622872 0.040989142 0.091733775 -0.0084444732 0.039678124 -2.7622872 0 182400 -2.7622873 -2.7622873 -0.068992289 -0.10498956 -0.058492295 -0.04349501 -2.7622873 0 182500 -2.7622873 -2.7622873 -0.0035912604 -0.0033743186 -0.0013064355 -0.0060930272 -2.7622873 0 182600 -2.7622873 -2.7622873 -0.005099956 -0.0031319762 -0.0016186723 -0.01054922 -2.7622873 0 182700 -2.7622873 -2.7622873 -0.0026752478 -0.0016948033 -0.0014320152 -0.0048989249 -2.7622873 0 182800 -2.7622873 -2.7622873 5.5758377e-05 0.00046949576 -2.1022819e-05 -0.00028119781 -2.7622873 0 182853 -2.7622873 -2.7622873 -5.6004741e-06 -8.156328e-06 1.2831993e-06 -9.9282937e-06 -2.7622873 0 Loop time of 2.18317 on 1 procs for 772 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76206855465 -2.76228733038 -2.76228733038 Force two-norm initial, final = 0.0284801 2.06941e-08 Force max component initial, final = 0.027565 1.37864e-08 Final line search alpha, max atom move = 1 1.37864e-08 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0843 | 2.0843 | 2.0843 | 0.0 | 95.47 Neigh | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.09 Comm | 0.022842 | 0.022842 | 0.022842 | 0.0 | 1.05 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.07281 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182853 -2.7641559 -2.7641559 -7.1835834 -0.69727802 0.11645048 -20.969923 -2.7641559 0 182900 -2.7643932 -2.7643932 -0.24686906 -1.3472988 1.5686545 -0.96196283 -2.7643932 0 183000 -2.7644025 -2.7644025 -0.42689598 -0.70545088 -0.57145653 -0.0037805182 -2.7644025 0 183100 -2.7644032 -2.7644032 0.0026874225 -0.068102315 0.12183756 -0.045672977 -2.7644032 0 183200 -2.7644032 -2.7644032 0.057998671 0.083798193 0.044475037 0.045722783 -2.7644032 0 183300 -2.7644033 -2.7644033 -0.020285354 0.046695919 -0.057512274 -0.050039708 -2.7644033 0 183400 -2.7644033 -2.7644033 0.001380968 0.0026595496 0.00070527923 0.0007780753 -2.7644033 0 183500 -2.7644033 -2.7644033 0.00030703761 0.0009230696 -0.00060931148 0.0006073547 -2.7644033 0 183600 -2.7644033 -2.7644033 -0.00023031074 -0.00050668808 -0.00039475851 0.00021051437 -2.7644033 0 183645 -2.7644033 -2.7644033 7.4301277e-06 2.8016424e-07 -2.7892905e-06 2.4799509e-05 -2.7644033 0 Loop time of 2.23762 on 1 procs for 792 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76415585337 -2.76440329582 -2.76440329582 Force two-norm initial, final = 0.03011 4.80668e-08 Force max component initial, final = 0.0291009 3.4417e-08 Final line search alpha, max atom move = 0.5 1.72085e-08 Iterations, force evaluations = 792 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0867 | 2.0867 | 2.0867 | 0.0 | 93.26 Neigh | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.09 Comm | 0.050088 | 0.050088 | 0.050088 | 0.0 | 2.24 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.05 Other | | 0.09766 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183645 -2.7663371 -2.7663371 -7.3216895 -1.1416316 0.16814157 -20.991578 -2.7663371 0 183700 -2.7665766 -2.7665766 -0.11718397 0.52945241 -0.053282977 -0.82772133 -2.7665766 0 183800 -2.7665889 -2.7665889 -0.11931429 0.15834541 -0.29555361 -0.22073468 -2.7665889 0 183900 -2.7665894 -2.7665894 -0.090022928 -0.007012038 -0.20545861 -0.057598135 -2.7665894 0 184000 -2.7665896 -2.7665896 0.012608364 -0.0067186037 0.0087796428 0.035764053 -2.7665896 0 184100 -2.7665896 -2.7665896 0.016711705 0.025127101 0.016016961 0.0089910525 -2.7665896 0 184200 -2.7665896 -2.7665896 -0.00050320044 0.0031223624 0.0051671811 -0.0097991449 -2.7665896 0 184300 -2.7665896 -2.7665896 -0.00088271086 -0.00090436957 -0.00068863906 -0.001055124 -2.7665896 0 184352 -2.7665896 -2.7665896 1.0643281e-06 8.3933718e-06 -3.2552307e-06 -1.9451568e-06 -2.7665896 0 Loop time of 1.81675 on 1 procs for 707 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7663371388 -2.76658958128 -2.76658958128 Force two-norm initial, final = 0.0301829 1.00796e-07 Force max component initial, final = 0.0291136 1.96337e-08 Final line search alpha, max atom move = 0.5 9.81687e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.717 | 1.717 | 1.717 | 0.0 | 94.51 Neigh | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.09 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 1.08 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.07749 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184352 -2.768447 -2.768447 -6.5843008 -1.4849052 1.0685287 -19.336526 -2.768447 0 184400 -2.7686528 -2.7686528 -0.028257801 0.34031141 -0.9556261 0.53054128 -2.7686528 0 184500 -2.7686634 -2.7686634 -0.24271261 -0.12350657 -0.2512113 -0.35341997 -2.7686634 0 184600 -2.7686635 -2.7686635 0.037858922 0.032210053 0.024465812 0.056900902 -2.7686635 0 184700 -2.7686635 -2.7686635 -9.295267e-05 -9.9041385e-05 -0.00012837301 -5.1443617e-05 -2.7686635 0 184730 -2.7686635 -2.7686635 6.3933963e-05 -8.1230125e-05 0.00014619368 0.00012683834 -2.7686635 0 Loop time of 1.40718 on 1 procs for 378 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76844703187 -2.76866349357 -2.76866349357 Force two-norm initial, final = 0.0278955 4.0836e-07 Force max component initial, final = 0.0268025 2.02537e-07 Final line search alpha, max atom move = 0.5 1.01269e-07 Iterations, force evaluations = 378 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 95.38 Neigh | 0.0035028 | 0.0035028 | 0.0035028 | 0.0 | 0.25 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 0.78 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.03 Other | | 0.05009 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 184730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184730 -2.7702195 -2.7702195 -5.614223 -2.849035 1.7804611 -15.774095 -2.7702195 0 184800 -2.7703563 -2.7703563 -0.16358307 -1.445132 0.53338503 0.42099776 -2.7703563 0 184900 -2.7703644 -2.7703644 0.12449231 0.17350296 -0.28054445 0.48051841 -2.7703644 0 185000 -2.7703651 -2.7703651 0.024883446 0.10479471 -0.035816218 0.0056718477 -2.7703651 0 185100 -2.7703651 -2.7703651 -0.046678234 -0.087875401 -0.072828602 0.020669299 -2.7703651 0 185200 -2.7703652 -2.7703652 -0.0022056754 -0.0023150134 -0.0023715262 -0.0019304866 -2.7703652 0 185300 -2.7703652 -2.7703652 -0.00030581133 -0.00014382615 -0.0001933489 -0.00058025893 -2.7703652 0 185383 -2.7703652 -2.7703652 -2.7154275e-05 -2.3540193e-05 -2.5404103e-05 -3.2518531e-05 -2.7703652 0 Loop time of 1.47871 on 1 procs for 653 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7702195154 -2.77036515702 -2.77036515702 Force two-norm initial, final = 0.0231486 6.60051e-08 Force max component initial, final = 0.0218536 4.50565e-08 Final line search alpha, max atom move = 1 4.50565e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3996 | 1.3996 | 1.3996 | 0.0 | 94.65 Neigh | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.11 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 1.24 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.05 Other | | 0.05819 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185383 -2.7713838 -2.7713838 -3.6624584 -3.7356673 2.7798918 -10.0316 -2.7713838 0 185400 -2.7714326 -2.7714326 0.3394934 0.29490103 0.58427232 0.13930685 -2.7714326 0 185500 -2.7714392 -2.7714392 -0.1744429 0.11274243 -0.35504817 -0.28102297 -2.7714392 0 185600 -2.7714405 -2.7714405 -0.03383749 -0.074962486 -0.14529008 0.11874009 -2.7714405 0 185700 -2.7714407 -2.7714407 0.073689383 0.0017855123 0.155082 0.064200635 -2.7714407 0 185800 -2.7714408 -2.7714408 0.00020005592 0.027471742 -0.023387367 -0.003484207 -2.7714408 0 185900 -2.7714408 -2.7714408 -0.0088711406 -0.0032870793 -0.014562468 -0.0087638746 -2.7714408 0 186000 -2.7714408 -2.7714408 0.0011899638 0.0034179564 -0.006965303 0.0071172382 -2.7714408 0 186100 -2.7714408 -2.7714408 -0.00033877553 -0.00012050653 -1.3791334e-05 -0.00088202874 -2.7714408 0 186200 -2.7714408 -2.7714408 0.00031602372 8.780264e-05 0.0004261515 0.00043411702 -2.7714408 0 186241 -2.7714408 -2.7714408 -2.2413805e-05 0.00019242197 -0.00040217159 0.0001425082 -2.7714408 0 Loop time of 1.98329 on 1 procs for 858 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77138378155 -2.77144076194 -2.77144076194 Force two-norm initial, final = 0.0158032 6.5726e-07 Force max component initial, final = 0.0138919 5.56716e-07 Final line search alpha, max atom move = 1 5.56716e-07 Iterations, force evaluations = 858 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8787 | 1.8787 | 1.8787 | 0.0 | 94.73 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.06 Comm | 0.02392 | 0.02392 | 0.02392 | 0.0 | 1.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.05 Other | | 0.07832 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 186241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186241 -2.7717417 -2.7717417 -1.1101612 -4.2913698 3.775392 -2.8145057 -2.7717417 0 186300 -2.7717469 -2.7717469 -0.016392527 -0.017145946 -0.034468629 0.0024369926 -2.7717469 0 186400 -2.771747 -2.771747 0.0063608132 0.0049395343 0.0082545839 0.0058883213 -2.771747 0 186500 -2.771747 -2.771747 -9.1594226e-05 6.07419e-05 -0.00011455241 -0.00022097217 -2.771747 0 186536 -2.771747 -2.771747 1.6979833e-06 -1.0723423e-06 -6.4973268e-06 1.2663619e-05 -2.771747 0 Loop time of 0.692828 on 1 procs for 295 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77174171095 -2.7717469732 -2.7717469732 Force two-norm initial, final = 0.0088889 2.18713e-08 Force max component initial, final = 0.00594128 1.75326e-08 Final line search alpha, max atom move = 1 1.75326e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65734 | 0.65734 | 0.65734 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083055 | 0.0083055 | 0.0083055 | 0.0 | 1.20 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.06 Other | | 0.02671 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 186536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186536 -2.7713428 -2.7713428 1.3887847 -4.4154873 4.4906111 4.0912304 -2.7713428 0 186600 -2.7713523 -2.7713523 0.078525609 -0.10213686 0.11098868 0.226725 -2.7713523 0 186700 -2.7713527 -2.7713527 -0.01006684 -0.044199345 0.096948915 -0.082950089 -2.7713527 0 186800 -2.7713528 -2.7713528 -0.0034547572 -0.022169876 0.0047212288 0.0070843753 -2.7713528 0 186900 -2.7713528 -2.7713528 -0.0032384563 -0.003783389 -0.013092673 0.0071606933 -2.7713528 0 187000 -2.7713528 -2.7713528 0.00032287151 0.0003059594 0.0011389666 -0.00047631148 -2.7713528 0 187100 -2.7713528 -2.7713528 -0.00014529536 0.00012872543 -0.00040217852 -0.00016243298 -2.7713528 0 187200 -2.7713528 -2.7713528 0.00022285177 2.6619749e-05 0.00046538432 0.00017655125 -2.7713528 0 187212 -2.7713528 -2.7713528 -5.6394988e-06 -1.3276603e-05 7.783864e-06 -1.1425758e-05 -2.7713528 0 Loop time of 1.63506 on 1 procs for 676 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77134279749 -2.77135278585 -2.77135278585 Force two-norm initial, final = 0.0105203 3.80905e-08 Force max component initial, final = 0.00621669 1.83855e-08 Final line search alpha, max atom move = 1 1.83855e-08 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033867 | 0.033867 | 0.033867 | 0.0 | 2.07 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Other | | 0.05869 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187212 -2.7703504 -2.7703504 3.5833448 0.72510755 0.20124328 9.8236836 -2.7703504 0 187300 -2.7703983 -2.7703983 -0.012440689 -0.053911544 -0.021185255 0.037774733 -2.7703983 0 187400 -2.7703983 -2.7703983 -0.0031917757 -0.0011480642 -0.0001706736 -0.0082565893 -2.7703983 0 187492 -2.7703983 -2.7703983 -7.120674e-05 -6.7408952e-05 1.2927695e-05 -0.00015913896 -2.7703983 0 Loop time of 0.726534 on 1 procs for 280 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77035035438 -2.77039831139 -2.77039831139 Force two-norm initial, final = 0.0141716 2.46032e-07 Force max component initial, final = 0.0136008 2.20314e-07 Final line search alpha, max atom move = 1 2.20314e-07 Iterations, force evaluations = 280 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6925 | 0.6925 | 0.6925 | 0.0 | 95.32 Neigh | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 0.26 Comm | 0.007678 | 0.007678 | 0.007678 | 0.0 | 1.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.05 Other | | 0.02407 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 187492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187492 -2.769324 -2.769324 3.977167 -3.2613416 4.2642184 10.928624 -2.769324 0 187500 -2.7693656 -2.7693656 0.18926131 0.23939742 -0.4109849 0.73937141 -2.7693656 0 187600 -2.7693846 -2.7693846 0.13145707 0.6609406 0.31083361 -0.57740299 -2.7693846 0 187700 -2.7693861 -2.7693861 -0.034378871 -0.12079716 -0.034190799 0.051851343 -2.7693861 0 187800 -2.7693861 -2.7693861 0.017507304 0.042394509 -0.001945696 0.0120731 -2.7693861 0 187900 -2.7693861 -2.7693861 0.018808491 0.052555225 -0.029507142 0.033377389 -2.7693861 0 188000 -2.7693861 -2.7693861 0.002416287 -0.00098387224 0.0054315455 0.0028011878 -2.7693861 0 188100 -2.7693861 -2.7693861 0.00010893055 0.00014958622 3.7823906e-05 0.00013938154 -2.7693861 0 188105 -2.7693861 -2.7693861 -0.0005472706 -0.0002928424 -0.0010297696 -0.00031919983 -2.7693861 0 Loop time of 2.09535 on 1 procs for 613 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76932404638 -2.76938612578 -2.76938612578 Force two-norm initial, final = 0.0173884 1.55285e-06 Force max component initial, final = 0.0151339 1.42624e-06 Final line search alpha, max atom move = 1 1.42624e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9911 | 1.9911 | 1.9911 | 0.0 | 95.02 Neigh | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.09 Comm | 0.030046 | 0.030046 | 0.030046 | 0.0 | 1.43 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.04 Other | | 0.07143 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188105 -2.7681379 -2.7681379 4.4691289 -3.3123399 3.9940551 12.725672 -2.7681379 0 188200 -2.7682152 -2.7682152 0.058904085 0.33791284 0.14770898 -0.30890957 -2.7682152 0 188300 -2.7682156 -2.7682156 0.0062220234 0.012370873 0.022285009 -0.015989812 -2.7682156 0 188400 -2.7682156 -2.7682156 0.00072535062 0.0011397267 0.00080000774 0.00023631746 -2.7682156 0 188500 -2.7682156 -2.7682156 0.0001262144 0.00017949854 1.6337478e-05 0.00018280718 -2.7682156 0 188600 -2.7682156 -2.7682156 4.9667192e-06 -8.0258987e-08 9.2102263e-06 5.7701902e-06 -2.7682156 0 188700 -2.7682156 -2.7682156 1.4562707e-07 2.9186831e-07 1.6924113e-07 -2.4228241e-08 -2.7682156 0 188800 -2.7682156 -2.7682156 3.4081943e-09 4.3029739e-09 -2.7965022e-09 8.7181112e-09 -2.7682156 0 188809 -2.7682156 -2.7682156 1.5967263e-09 -1.1209771e-11 -1.9973172e-10 5.0011203e-09 -2.7682156 0 Loop time of 1.76402 on 1 procs for 704 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76813789964 -2.76821556514 -2.76821556514 Force two-norm initial, final = 0.0196588 1.08346e-11 Force max component initial, final = 0.0176273 6.92703e-12 Final line search alpha, max atom move = 0.5 3.46352e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 94.91 Neigh | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.11 Comm | 0.020628 | 0.020628 | 0.020628 | 0.0 | 1.17 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.05 Other | | 0.06615 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188809 -2.7669786 -2.7669786 4.4668118 -2.8102976 3.5096446 12.701088 -2.7669786 0 188900 -2.7670545 -2.7670545 -0.063952149 -0.071191408 -0.052869624 -0.067795416 -2.7670545 0 189000 -2.7670546 -2.7670546 0.0043824621 0.055757604 0.0089297329 -0.05153995 -2.7670546 0 189100 -2.7670546 -2.7670546 0.00086801141 0.0007239787 0.00083644376 0.0010436118 -2.7670546 0 189200 -2.7670546 -2.7670546 -3.6155882e-05 -1.4900625e-05 -2.3565452e-05 -7.0001568e-05 -2.7670546 0 189300 -2.7670546 -2.7670546 -7.2727749e-06 -5.8709049e-06 -3.4823483e-06 -1.2465072e-05 -2.7670546 0 189400 -2.7670546 -2.7670546 -1.1250909e-06 -1.234975e-06 -4.2681732e-07 -1.7134804e-06 -2.7670546 0 189500 -2.7670546 -2.7670546 -1.2802764e-06 -1.6648707e-06 -3.9654963e-07 -1.7794089e-06 -2.7670546 0 189515 -2.7670546 -2.7670546 -3.2790257e-10 -5.5637033e-10 9.2474342e-10 -1.3520808e-09 -2.7670546 0 Loop time of 1.91835 on 1 procs for 706 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76697861206 -2.76705462562 -2.76705462562 Force two-norm initial, final = 0.0192892 2.40719e-10 Force max component initial, final = 0.0175983 5.39313e-11 Final line search alpha, max atom move = 0.5 2.69656e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.821 | 1.821 | 1.821 | 0.0 | 94.92 Neigh | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.12 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 1.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.04 Other | | 0.07473 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189515 -2.765953 -2.765953 4.0051661 -2.2789876 2.9056227 11.388863 -2.765953 0 189600 -2.7660136 -2.7660136 0.51731407 0.75737061 0.24327308 0.55129852 -2.7660136 0 189700 -2.7660137 -2.7660137 -0.0086412571 -0.014685548 0.076527606 -0.087765829 -2.7660137 0 189800 -2.7660137 -2.7660137 -0.00036013394 -0.0027190409 0.00085146177 0.00078717732 -2.7660137 0 189871 -2.7660137 -2.7660137 8.273162e-08 -2.3707965e-07 8.4352941e-07 -3.582549e-07 -2.7660137 0 Loop time of 0.846325 on 1 procs for 356 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76595300838 -2.76601373777 -2.76601373777 Force two-norm initial, final = 0.0171452 4.95738e-08 Force max component initial, final = 0.0157846 1.11166e-08 Final line search alpha, max atom move = 0.5 5.55829e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80548 | 0.80548 | 0.80548 | 0.0 | 95.17 Neigh | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.19 Comm | 0.0094371 | 0.0094371 | 0.0094371 | 0.0 | 1.12 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.05 Other | | 0.02933 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189871 -2.7651206 -2.7651206 3.0954807 -2.0625803 2.0880987 9.2609237 -2.7651206 0 189900 -2.7651588 -2.7651588 -0.084349002 0.72097902 -0.029306595 -0.94471944 -2.7651588 0 190000 -2.7651607 -2.7651607 -0.12417408 -0.066667519 -0.14134792 -0.16450681 -2.7651607 0 190100 -2.7651608 -2.7651608 -0.018117764 0.028929694 -0.019058379 -0.064224608 -2.7651608 0 190200 -2.7651608 -2.7651608 0.0060849331 0.025383276 0.0084957569 -0.015624233 -2.7651608 0 190300 -2.7651608 -2.7651608 -0.0043194828 -0.0052727985 -0.0033168211 -0.0043688289 -2.7651608 0 190400 -2.7651608 -2.7651608 0.0030965138 0.0045341925 0.0015662056 0.0031891432 -2.7651608 0 190500 -2.7651608 -2.7651608 -0.00079448368 -0.0011748471 -0.00021797718 -0.00099062678 -2.7651608 0 190593 -2.7651608 -2.7651608 -1.0991494e-05 -8.5329619e-06 -2.0635305e-05 -3.8062142e-06 -2.7651608 0 Loop time of 1.8056 on 1 procs for 722 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76512059973 -2.76516080866 -2.76516080866 Force two-norm initial, final = 0.01391 9.41717e-08 Force max component initial, final = 0.0128388 2.86128e-08 Final line search alpha, max atom move = 0.5 1.43064e-08 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7206 | 1.7206 | 1.7206 | 0.0 | 95.29 Neigh | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.09 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 1.10 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.06234 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190593 -2.7645006 -2.7645006 2.4191195 -1.2441586 1.614973 6.8865442 -2.7645006 0 190600 -2.7645162 -2.7645162 -0.29750738 -0.47251338 -0.2602844 -0.15972435 -2.7645162 0 190700 -2.764523 -2.764523 0.1592585 0.15360837 0.13519384 0.18897329 -2.764523 0 190800 -2.764523 -2.764523 0.0043465912 -0.0094343642 -0.021996988 0.044471126 -2.764523 0 190900 -2.764523 -2.764523 -0.00060635931 -0.0011597404 -0.00060327883 -5.6058728e-05 -2.764523 0 191000 -2.764523 -2.764523 -5.4918443e-05 1.1511735e-05 -0.00012514056 -5.1126502e-05 -2.764523 0 191089 -2.764523 -2.764523 5.0404158e-06 1.0376984e-05 -5.5084936e-07 5.2951123e-06 -2.764523 0 Loop time of 1.11554 on 1 procs for 496 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76450059231 -2.76452303534 -2.76452303534 Force two-norm initial, final = 0.0102841 1.63059e-08 Force max component initial, final = 0.00954913 1.43921e-08 Final line search alpha, max atom move = 1 1.43921e-08 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 94.87 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.07 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 1.20 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.05 Other | | 0.04235 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191089 -2.7641152 -2.7641152 1.3177004 -0.8229284 0.57804514 4.1979845 -2.7641152 0 191100 -2.7641219 -2.7641219 0.16517578 0.17991484 0.11510967 0.20050282 -2.7641219 0 191200 -2.7641234 -2.7641234 -0.061507023 -0.044844089 -0.17691063 0.03723365 -2.7641234 0 191300 -2.7641235 -2.7641235 0.0090862725 -0.001789859 0.0048506029 0.024198074 -2.7641235 0 191400 -2.7641235 -2.7641235 0.011804387 0.0067084779 0.018642706 0.010061979 -2.7641235 0 191500 -2.7641235 -2.7641235 0.0031983348 0.0048547539 -0.0029225914 0.0076628419 -2.7641235 0 191600 -2.7641235 -2.7641235 0.0014515108 0.0024541416 0.0020770906 -0.00017669958 -2.7641235 0 191700 -2.7641235 -2.7641235 -6.4000449e-05 -2.4489014e-05 9.7213589e-05 -0.00026472592 -2.7641235 0 191800 -2.7641235 -2.7641235 -9.9872808e-06 -3.7826959e-05 -5.4500167e-06 1.3315133e-05 -2.7641235 0 191815 -2.7641235 -2.7641235 -5.6068971e-06 3.3105467e-06 -1.400093e-05 -6.1303079e-06 -2.7641235 0 Loop time of 1.72416 on 1 procs for 726 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76411515357 -2.76412351179 -2.76412351179 Force two-norm initial, final = 0.00618448 2.25167e-08 Force max component initial, final = 0.00582212 1.94196e-08 Final line search alpha, max atom move = 0.5 9.70979e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6383 | 1.6383 | 1.6383 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 1.19 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.06 Other | | 0.0642 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 191815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191815 -2.7639684 -2.7639684 0.55981365 -0.15585057 0.25110528 1.5841862 -2.7639684 0 191900 -2.7639696 -2.7639696 0.0066530872 0.049122478 -0.019742503 -0.009420714 -2.7639696 0 192000 -2.7639696 -2.7639696 0.0014736783 2.3616238e-05 0.002464893 0.0019325257 -2.7639696 0 192100 -2.7639696 -2.7639696 -0.0001528254 -0.00024139789 -0.00025312015 3.6041817e-05 -2.7639696 0 192200 -2.7639696 -2.7639696 6.5408793e-07 -2.792408e-07 -9.7059327e-07 3.2120979e-06 -2.7639696 0 192300 -2.7639696 -2.7639696 2.6871917e-07 6.7862017e-07 7.1613414e-07 -5.8859678e-07 -2.7639696 0 192400 -2.7639696 -2.7639696 1.6698795e-07 2.8411309e-07 3.9491245e-07 -1.7806169e-07 -2.7639696 0 192456 -2.7639696 -2.7639696 2.288049e-07 9.6080119e-07 2.9710649e-07 -5.7149297e-07 -2.7639696 0 Loop time of 1.94462 on 1 procs for 641 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76396843389 -2.76396963493 -2.76396963493 Force two-norm initial, final = 0.00230965 1.8188e-09 Force max component initial, final = 0.0021973 1.3327e-09 Final line search alpha, max atom move = 1 1.3327e-09 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8467 | 1.8467 | 1.8467 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 0.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.07967 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192456 -2.7640609 -2.7640609 -0.36141739 0.20105691 -0.22321481 -1.0620943 -2.7640609 0 192500 -2.7640614 -2.7640614 0.014145226 0.021423628 0.018003214 0.0030088355 -2.7640614 0 192600 -2.7640615 -2.7640615 -0.0061025622 -0.0020594823 -0.012351348 -0.0038968562 -2.7640615 0 192631 -2.7640615 -2.7640615 2.3085025e-05 -0.00019373086 -0.00025554035 0.00051852628 -2.7640615 0 Loop time of 0.54288 on 1 procs for 175 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76406089211 -2.7640614524 -2.7640614524 Force two-norm initial, final = 0.00158131 1.16062e-06 Force max component initial, final = 0.0014732 7.19237e-07 Final line search alpha, max atom move = 1 7.19237e-07 Iterations, force evaluations = 175 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48253 | 0.48253 | 0.48253 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047371 | 0.0047371 | 0.0047371 | 0.0 | 0.87 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Other | | 0.05539 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192631 -2.7643808 -2.7643808 -1.0602935 0.73142056 -0.38830233 -3.5239988 -2.7643808 0 192700 -2.7643871 -2.7643871 0.21174282 0.17235917 0.2240087 0.2388606 -2.7643871 0 192800 -2.7643871 -2.7643871 -0.011290721 -0.019618823 -0.022687443 0.0084341033 -2.7643871 0 192900 -2.7643871 -2.7643871 -0.00024236812 0.00048640551 2.9542157e-05 -0.001243052 -2.7643871 0 192987 -2.7643871 -2.7643871 4.3316655e-07 -2.4947707e-06 8.394459e-07 2.9548245e-06 -2.7643871 0 Loop time of 0.886614 on 1 procs for 356 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76438083086 -2.76438711161 -2.76438711161 Force two-norm initial, final = 0.00518996 4.32986e-08 Force max component initial, final = 0.00488792 7.48405e-09 Final line search alpha, max atom move = 0.5 3.74202e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84467 | 0.84467 | 0.84467 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098023 | 0.0098023 | 0.0098023 | 0.0 | 1.11 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.04 Other | | 0.03175 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 192987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192987 -2.7649321 -2.7649321 -2.2546453 0.8604129 -1.58055 -6.0437989 -2.7649321 0 193000 -2.7649475 -2.7649475 -0.15405947 -0.49149936 0.11003755 -0.080716613 -2.7649475 0 193100 -2.7649508 -2.7649508 -0.17535829 -0.2103227 -0.15008801 -0.16566415 -2.7649508 0 193200 -2.7649509 -2.7649509 -0.0025265031 -0.030771618 0.028615841 -0.0054237324 -2.7649509 0 193300 -2.7649509 -2.7649509 0.023324884 0.014599135 0.03303158 0.022343936 -2.7649509 0 193400 -2.7649509 -2.7649509 0.0010045326 -0.0056873766 0.017018609 -0.0083176348 -2.7649509 0 193500 -2.7649509 -2.7649509 0.001330579 -0.00071693564 0.0017765075 0.0029321652 -2.7649509 0 193600 -2.7649509 -2.7649509 -0.0038405384 -0.0059570335 -0.0020765342 -0.0034880475 -2.7649509 0 193693 -2.7649509 -2.7649509 -2.6065635e-08 -1.0751898e-06 3.1841594e-06 -2.1871664e-06 -2.7649509 0 Loop time of 2.12372 on 1 procs for 706 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76493208968 -2.7649509157 -2.7649509157 Force two-norm initial, final = 0.00903254 6.88792e-08 Force max component initial, final = 0.00838229 1.29443e-08 Final line search alpha, max atom move = 0.5 6.47215e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9966 | 1.9966 | 1.9966 | 0.0 | 94.01 Neigh | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.05 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.98 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.1042 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 193693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193693 -2.765698 -2.765698 -2.6540057 1.8397934 -1.7335234 -8.0682871 -2.765698 0 193700 -2.7657216 -2.7657216 0.054687563 -0.0022452601 -0.41682493 0.58313288 -2.7657216 0 193800 -2.765732 -2.765732 0.1571545 0.18456404 0.11054266 0.1763568 -2.765732 0 193900 -2.7657322 -2.7657322 -0.026589411 -0.043035688 -0.04534431 0.0086117643 -2.7657322 0 194000 -2.7657323 -2.7657323 -0.0031743023 -0.0015216146 0.0050224286 -0.013023721 -2.7657323 0 194100 -2.7657323 -2.7657323 0.0012959601 -0.00012940211 0.00064384927 0.0033734332 -2.7657323 0 194200 -2.7657323 -2.7657323 0.0013377841 0.0042965252 0.007789857 -0.0080730299 -2.7657323 0 194300 -2.7657323 -2.7657323 0.0001846106 0.00038715401 8.4440384e-05 8.2237412e-05 -2.7657323 0 194308 -2.7657323 -2.7657323 -8.3690403e-06 -1.851261e-05 9.7231091e-06 -1.631762e-05 -2.7657323 0 Loop time of 1.47057 on 1 procs for 615 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76569798115 -2.76573226665 -2.76573226665 Force two-norm initial, final = 0.0121089 6.49975e-08 Force max component initial, final = 0.0111882 2.56646e-08 Final line search alpha, max atom move = 0.5 1.28323e-08 Iterations, force evaluations = 615 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3688 | 1.3688 | 1.3688 | 0.0 | 93.08 Neigh | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Comm | 0.030312 | 0.030312 | 0.030312 | 0.0 | 2.06 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.05 Other | | 0.0695 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 194308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194308 -2.7666659 -2.7666659 -2.9460995 2.6988097 -2.1493435 -9.3877647 -2.7666659 0 194400 -2.7667149 -2.7667149 -0.015876735 -0.22398113 0.038234466 0.13811646 -2.7667149 0 194500 -2.7667157 -2.7667157 0.0020011299 0.013770253 -0.021634676 0.013867812 -2.7667157 0 194600 -2.7667157 -2.7667157 0.0034510579 -3.2076673e-06 0.0023831168 0.0079732645 -2.7667157 0 194700 -2.7667157 -2.7667157 0.00043120317 0.00024166072 0.00049928143 0.00055266735 -2.7667157 0 194725 -2.7667157 -2.7667157 0.00011761004 0.00014785772 -0.00013764033 0.00034261274 -2.7667157 0 Loop time of 0.899032 on 1 procs for 417 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7666658719 -2.76671567926 -2.76671567926 Force two-norm initial, final = 0.0143451 5.96399e-07 Force max component initial, final = 0.0130152 4.75025e-07 Final line search alpha, max atom move = 1 4.75025e-07 Iterations, force evaluations = 417 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84725 | 0.84725 | 0.84725 | 0.0 | 94.24 Neigh | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.18 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 1.34 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.06 Other | | 0.03741 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194725 -2.7677709 -2.7677709 -4.2473086 1.8086808 -2.9460276 -11.604579 -2.7677709 0 194800 -2.767839 -2.767839 -0.49292283 0.029924468 -0.43301845 -1.0756745 -2.767839 0 194900 -2.7678415 -2.7678415 0.13581461 0.15764448 0.090837478 0.15896188 -2.7678415 0 195000 -2.7678417 -2.7678417 -0.023326869 -0.044517981 -0.037697635 0.01223501 -2.7678417 0 195100 -2.7678417 -2.7678417 0.0018042223 0.0026282339 0.0090519709 -0.006267538 -2.7678417 0 195200 -2.7678417 -2.7678417 -0.016504098 -0.027743048 -0.018668231 -0.0031010163 -2.7678417 0 195300 -2.7678417 -2.7678417 0.0047955685 0.0085753986 -0.0010198469 0.0068311539 -2.7678417 0 195400 -2.7678417 -2.7678417 2.0995795e-06 0.00051831088 -0.00025366304 -0.0002583491 -2.7678417 0 195500 -2.7678417 -2.7678417 -5.5148765e-05 -6.2917609e-05 0.00019604168 -0.00029857037 -2.7678417 0 195600 -2.7678417 -2.7678417 -8.4174049e-06 4.2167582e-05 -5.1270755e-05 -1.6149042e-05 -2.7678417 0 195700 -2.7678417 -2.7678417 -1.2101805e-06 -4.9990077e-06 8.1178477e-06 -6.7493816e-06 -2.7678417 0 195784 -2.7678417 -2.7678417 -2.1814507e-07 -2.1717312e-07 -2.2087076e-07 -2.1639134e-07 -2.7678417 0 Loop time of 3.01786 on 1 procs for 1059 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76777094629 -2.76784172633 -2.76784172633 Force two-norm initial, final = 0.0173164 5.26441e-10 Force max component initial, final = 0.016085 3.0607e-10 Final line search alpha, max atom move = 1 3.0607e-10 Iterations, force evaluations = 1059 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8655 | 2.8655 | 2.8655 | 0.0 | 94.95 Neigh | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.06 Comm | 0.034841 | 0.034841 | 0.034841 | 0.0 | 1.15 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.05 Other | | 0.1142 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195784 -2.7689404 -2.7689404 -3.9926012 2.8144023 -3.3926966 -11.399509 -2.7689404 0 195800 -2.769 -2.769 -1.3161032 -0.34136364 -1.1795358 -2.4274101 -2.769 0 195900 -2.7690106 -2.7690106 0.45057674 0.63560921 0.061759637 0.65436137 -2.7690106 0 196000 -2.7690125 -2.7690125 -0.12206962 -0.083851245 -0.041358384 -0.24099922 -2.7690125 0 196100 -2.7690126 -2.7690126 0.038103229 0.010879302 0.049970117 0.053460266 -2.7690126 0 196200 -2.7690127 -2.7690127 0.03769525 0.058258152 0.017898813 0.036928784 -2.7690127 0 196300 -2.7690127 -2.7690127 -0.00043635634 0.0016294437 -0.0035147364 0.00057622373 -2.7690127 0 196400 -2.7690127 -2.7690127 -5.424265e-05 4.9319555e-05 -0.00010984888 -0.00010219863 -2.7690127 0 196490 -2.7690127 -2.7690127 -1.6045879e-10 -7.6099082e-09 1.3907805e-08 -6.7792729e-09 -2.7690127 0 Loop time of 1.86493 on 1 procs for 706 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76894036227 -2.7690126663 -2.7690126663 Force two-norm initial, final = 0.0174865 2.21701e-09 Force max component initial, final = 0.0157959 5.19106e-10 Final line search alpha, max atom move = 0.5 2.59553e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.774 | 1.774 | 1.774 | 0.0 | 95.12 Neigh | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.12 Comm | 0.021059 | 0.021059 | 0.021059 | 0.0 | 1.13 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.06667 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 196490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196490 -2.7699979 -2.7699979 -3.7194071 2.7664439 -3.706326 -10.218339 -2.7699979 0 196500 -2.770044 -2.770044 -1.9286841 -6.6467145 -1.8875787 2.7482409 -2.770044 0 196600 -2.7700557 -2.7700557 0.25117771 -0.21102808 0.54516622 0.41939498 -2.7700557 0 196700 -2.770057 -2.770057 -0.10192585 -0.14010478 -0.0065592337 -0.15911355 -2.770057 0 196800 -2.770057 -2.770057 0.028907784 0.024994169 0.058534524 0.0031946573 -2.770057 0 196900 -2.7700571 -2.7700571 -0.032791666 -0.029808852 -0.060391294 -0.0081748537 -2.7700571 0 197000 -2.7700571 -2.7700571 0.001747783 0.00050763887 0.0028552748 0.0018804354 -2.7700571 0 197100 -2.7700571 -2.7700571 -0.0001772336 -7.6043886e-05 -0.0003101442 -0.00014551271 -2.7700571 0 197148 -2.7700571 -2.7700571 -1.0140997e-05 -2.6913995e-05 -4.3394398e-06 8.3044566e-07 -2.7700571 0 Loop time of 2.11301 on 1 procs for 658 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76999791559 -2.77005705209 -2.77005705209 Force two-norm initial, final = 0.0160294 3.79444e-08 Force max component initial, final = 0.0141551 3.72661e-08 Final line search alpha, max atom move = 1 3.72661e-08 Iterations, force evaluations = 658 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0135 | 2.0135 | 2.0135 | 0.0 | 95.29 Neigh | 0.0027783 | 0.0027783 | 0.0027783 | 0.0 | 0.13 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 0.94 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.04 Other | | 0.07582 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197148 -2.7707364 -2.7707364 -2.0206852 3.732196 -3.3708314 -6.4234203 -2.7707364 0 197200 -2.7707602 -2.7707602 0.38268664 0.67521369 0.22894168 0.24390457 -2.7707602 0 197300 -2.7707616 -2.7707616 -0.046071054 -0.12579064 0.038360961 -0.050783482 -2.7707616 0 197400 -2.7707618 -2.7707618 0.022809521 -0.018686047 0.10682404 -0.019709431 -2.7707618 0 197500 -2.7707618 -2.7707618 0.017954453 0.054593043 -0.043410861 0.042681176 -2.7707618 0 197600 -2.7707618 -2.7707618 0.0010196899 0.0071979959 0.0023134373 -0.0064523635 -2.7707618 0 197700 -2.7707618 -2.7707618 4.6174775e-05 2.306111e-05 5.3737279e-05 6.1725937e-05 -2.7707618 0 197702 -2.7707618 -2.7707618 -1.5663448e-05 -1.032891e-05 -1.0464797e-05 -2.6196638e-05 -2.7707618 0 Loop time of 1.80741 on 1 procs for 554 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77073644893 -2.77076184217 -2.77076184217 Force two-norm initial, final = 0.0116004 4.25853e-08 Force max component initial, final = 0.00889568 3.62815e-08 Final line search alpha, max atom move = 1 3.62815e-08 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7182 | 1.7182 | 1.7182 | 0.0 | 95.06 Neigh | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.09 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 0.96 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.06913 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197702 -2.7708678 -2.7708678 -0.31503615 3.8023414 -3.5773322 -1.1701177 -2.7708678 0 197800 -2.7708695 -2.7708695 -0.0027826274 0.0050786998 0.00035028899 -0.013776871 -2.7708695 0 197900 -2.7708695 -2.7708695 0.00019706318 -8.5812014e-05 8.3501528e-05 0.00059350002 -2.7708695 0 198000 -2.7708695 -2.7708695 1.5065061e-06 1.5590565e-05 1.0400453e-05 -2.14715e-05 -2.7708695 0 198062 -2.7708695 -2.7708695 6.5283612e-09 7.7224559e-08 1.227109e-07 -1.8035037e-07 -2.7708695 0 Loop time of 1.10375 on 1 procs for 360 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77086784478 -2.77086950443 -2.77086950443 Force two-norm initial, final = 0.00742235 7.9361e-10 Force max component initial, final = 0.00526507 2.49734e-10 Final line search alpha, max atom move = 0.5 1.24867e-10 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 2.45 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.04 Other | | 0.07014 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198062 -2.7702043 -2.7702043 2.4118691 3.7029381 -2.9615541 6.4942232 -2.7702043 0 198100 -2.7702251 -2.7702251 -0.060878791 0.018319009 0.19603861 -0.396994 -2.7702251 0 198200 -2.7702262 -2.7702262 0.0086696142 -0.0055605321 0.085777319 -0.054207945 -2.7702262 0 198300 -2.7702263 -2.7702263 -0.01017341 -0.0068142487 -0.010823648 -0.012882332 -2.7702263 0 198400 -2.7702263 -2.7702263 0.0051951726 0.013692097 -0.0078748159 0.0097682364 -2.7702263 0 198500 -2.7702263 -2.7702263 -0.0002100381 -0.00029528474 -0.00031050958 -2.4319967e-05 -2.7702263 0 198600 -2.7702263 -2.7702263 0.0006660753 0.00083827394 0.00062188113 0.00053807083 -2.7702263 0 198700 -2.7702263 -2.7702263 -1.7235982e-05 -1.2626937e-05 -1.7619049e-05 -2.146196e-05 -2.7702263 0 198768 -2.7702263 -2.7702263 -5.3072336e-10 -1.9936493e-08 1.228674e-08 6.0575829e-09 -2.7702263 0 Loop time of 1.55841 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 = -2.77020425383 -2.77022625602 -2.77022625602 Force two-norm initial, final = 0.011419 2.39163e-09 Force max component initial, final = 0.00899231 6.77207e-10 Final line search alpha, max atom move = 0.5 3.38603e-10 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 94.42 Neigh | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.05 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 1.31 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.06 Other | | 0.06463 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198768 -2.7687932 -2.7687932 5.1653893 3.2889777 -2.2420126 14.449203 -2.7687932 0 198800 -2.7688843 -2.7688843 0.38947442 -0.67459367 3.5765016 -1.7334847 -2.7688843 0 198900 -2.7688932 -2.7688932 -0.26458629 -0.1400205 -0.29982616 -0.35391222 -2.7688932 0 199000 -2.768894 -2.768894 -0.088810395 -0.023641157 -0.19096551 -0.051824519 -2.768894 0 199100 -2.7688941 -2.7688941 -0.016874222 -0.017647402 -0.037750758 0.0047754937 -2.7688941 0 199200 -2.7688941 -2.7688941 0.036508701 0.023614808 0.04053982 0.045371473 -2.7688941 0 199300 -2.7688941 -2.7688941 0.0082990273 0.019260514 0.0091734873 -0.0035369198 -2.7688941 0 199400 -2.7688941 -2.7688941 -0.00038704374 0.00011142416 0.0016545181 -0.0029270735 -2.7688941 0 199473 -2.7688941 -2.7688941 6.5719949e-06 0.00016209458 -8.2882605e-05 -5.9495991e-05 -2.7688941 0 Loop time of 2.00124 on 1 procs for 705 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76879319451 -2.76889407947 -2.76889407947 Force two-norm initial, final = 0.0215054 2.80624e-07 Force max component initial, final = 0.0200103 2.24549e-07 Final line search alpha, max atom move = 0.5 1.12274e-07 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8879 | 1.8879 | 1.8879 | 0.0 | 94.34 Neigh | 0.0021207 | 0.0021207 | 0.0021207 | 0.0 | 0.11 Comm | 0.020413 | 0.020413 | 0.020413 | 0.0 | 1.02 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.08975 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 199473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199473 -2.7668816 -2.7668816 7.0918779 1.8598739 -1.3207476 20.736507 -2.7668816 0 199500 -2.7670663 -2.7670663 -0.56784251 0.32714308 -4.39842 2.3677494 -2.7670663 0 199600 -2.7670773 -2.7670773 0.10209885 0.021980549 0.31783259 -0.033516587 -2.7670773 0 199700 -2.7670775 -2.7670775 -0.073717822 -0.060879244 -0.073453609 -0.086820614 -2.7670775 0 199800 -2.7670776 -2.7670776 0.064202613 0.086270536 0.075325754 0.03101155 -2.7670776 0 199900 -2.7670776 -2.7670776 -0.0060988942 -0.0076719543 0.0025228122 -0.013147541 -2.7670776 0 200000 -2.7670776 -2.7670776 0.00037013569 0.00027834213 0.00035809119 0.00047397375 -2.7670776 0 200100 -2.7670776 -2.7670776 -3.3798908e-06 -1.8587383e-06 -7.1157499e-06 -1.1651841e-06 -2.7670776 0 200184 -2.7670776 -2.7670776 3.9575101e-09 -1.1874555e-08 3.6392856e-08 -1.2645771e-08 -2.7670776 0 Loop time of 1.54132 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 = -2.76688155924 -2.76707759441 -2.76707759441 Force two-norm initial, final = 0.0299861 5.61076e-10 Force max component initial, final = 0.0287265 1.31714e-10 Final line search alpha, max atom move = 0.5 6.58571e-11 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 94.38 Neigh | 0.003175 | 0.003175 | 0.003175 | 0.0 | 0.21 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 1.28 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.05 Other | | 0.06275 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 200184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200184 -2.7647718 -2.7647718 8.3815917 1.253256 -0.57188347 24.463403 -2.7647718 0 200200 -2.7649979 -2.7649979 0.5472187 1.2773536 2.0479302 -1.6836276 -2.7649979 0 200300 -2.7650322 -2.7650322 -0.099026223 -0.29476323 -0.19049324 0.1881778 -2.7650322 0 200400 -2.7650324 -2.7650324 -0.0034713672 0.030839125 -0.10288683 0.061633603 -2.7650324 0 200500 -2.7650324 -2.7650324 -0.0099715285 -0.0080601405 -0.0092334423 -0.012621003 -2.7650324 0 200544 -2.7650324 -2.7650324 1.8598699e-06 -4.9210669e-06 3.999826e-06 6.5008507e-06 -2.7650324 0 Loop time of 0.832853 on 1 procs for 360 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 = -2.76477175867 -2.76503240574 -2.76503240574 Force two-norm initial, final = 0.0352093 2.94431e-07 Force max component initial, final = 0.0339042 5.33042e-08 Final line search alpha, max atom move = 0.5 2.66521e-08 Iterations, force evaluations = 360 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.782 | 0.782 | 0.782 | 0.0 | 93.89 Neigh | 0.0048072 | 0.0048072 | 0.0048072 | 0.0 | 0.58 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 1.33 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.06 Other | | 0.03438 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 200544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200544 -2.7627052 -2.7627052 8.917479 0.92813482 0.20530089 25.619001 -2.7627052 0 200600 -2.7629786 -2.7629786 0.17990502 0.27121352 -0.15484891 0.42335046 -2.7629786 0 200700 -2.7629827 -2.7629827 0.044273007 -0.14084387 0.14861238 0.12505051 -2.7629827 0 200800 -2.7629828 -2.7629828 -0.04026123 -0.039301564 -0.070819076 -0.010663049 -2.7629828 0 200900 -2.7629828 -2.7629828 0.00073148582 0.0022941551 0.00058309085 -0.00068278846 -2.7629828 0 201000 -2.7629828 -2.7629828 -0.001053605 -0.0007358168 -0.00026743124 -0.002157567 -2.7629828 0 201076 -2.7629828 -2.7629828 0.00023410814 0.00021755496 0.00036205153 0.00012271794 -2.7629828 0 Loop time of 1.20363 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 = -2.76270515474 -2.76298281182 -2.76298281182 Force two-norm initial, final = 0.0368203 6.52844e-07 Force max component initial, final = 0.0355247 5.02305e-07 Final line search alpha, max atom move = 1 5.02305e-07 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 94.29 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.33 Comm | 0.015239 | 0.015239 | 0.015239 | 0.0 | 1.27 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.05 Other | | 0.04882 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 201076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201076 -2.7608071 -2.7608071 8.2902504 0.092372407 0.13675621 24.641623 -2.7608071 0 201100 -2.7610363 -2.7610363 -4.5811175 -3.3001521 0.1962654 -10.639466 -2.7610363 0 201200 -2.7610604 -2.7610604 0.042863741 0.070584619 0.028918993 0.029087612 -2.7610604 0 201300 -2.7610609 -2.7610609 0.009157035 0.00018437542 0.0119482 0.01533853 -2.7610609 0 201400 -2.7610609 -2.7610609 -0.00080834602 -0.0018166908 -0.00019322956 -0.0004151177 -2.7610609 0 201500 -2.7610609 -2.7610609 0.00014472311 -0.00046518862 0.00051682479 0.00038253316 -2.7610609 0 201509 -2.7610609 -2.7610609 -0.00051463659 -0.00055706643 -0.00057289544 -0.00041394791 -2.7610609 0 Loop time of 1.14877 on 1 procs for 433 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76080710269 -2.76106093283 -2.76106093283 Force two-norm initial, final = 0.0353754 1.26329e-06 Force max component initial, final = 0.0341894 7.95292e-07 Final line search alpha, max atom move = 1 7.95292e-07 Iterations, force evaluations = 433 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 94.92 Neigh | 0.0052238 | 0.0052238 | 0.0052238 | 0.0 | 0.45 Comm | 0.012737 | 0.012737 | 0.012737 | 0.0 | 1.11 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.05 Other | | 0.03968 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 201509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201509 -2.7591458 -2.7591458 7.1015318 -1.1704706 0.11887138 22.356195 -2.7591458 0 201600 -2.7593448 -2.7593448 0.5482276 0.46035293 0.49091938 0.69341051 -2.7593448 0 201700 -2.7593507 -2.7593507 -0.22118234 -0.49382798 0.086394681 -0.25611371 -2.7593507 0 201800 -2.7593526 -2.7593526 -0.019278228 0.19256316 -0.16607071 -0.084327134 -2.7593526 0 201900 -2.7593539 -2.7593539 0.038941989 0.0010603451 -0.044102078 0.1598677 -2.7593539 0 202000 -2.759354 -2.759354 0.037409003 0.028207343 0.00061525409 0.083404411 -2.759354 0 202100 -2.759354 -2.759354 0.0063385831 0.0063548066 0.0033278089 0.0093331337 -2.759354 0 202200 -2.759354 -2.759354 0.00041100329 0.00047841944 0.00040055072 0.0003540397 -2.759354 0 202218 -2.759354 -2.759354 -4.2719878e-05 -0.00013867293 5.4571115e-05 -4.4057821e-05 -2.759354 0 Loop time of 1.83118 on 1 procs for 709 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75914580188 -2.75935396542 -2.75935396542 Force two-norm initial, final = 0.0321234 2.8495e-07 Force max component initial, final = 0.0310368 1.92635e-07 Final line search alpha, max atom move = 0.5 9.63174e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7151 | 1.7151 | 1.7151 | 0.0 | 93.66 Neigh | 0.0029032 | 0.0029032 | 0.0029032 | 0.0 | 0.16 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 1.12 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.05 Other | | 0.09159 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 202218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202218 -2.7577088 -2.7577088 6.3441691 -1.0467029 0.26937804 19.809832 -2.7577088 0 202300 -2.7578687 -2.7578687 -1.0270563 -1.3394407 -1.630659 -0.11106924 -2.7578687 0 202400 -2.7578723 -2.7578723 -0.016280611 -0.067049789 0.074711781 -0.056503825 -2.7578723 0 202500 -2.7578724 -2.7578724 0.04458925 0.066696966 0.024659329 0.042411454 -2.7578724 0 202600 -2.7578724 -2.7578724 -0.00044568504 -0.0097278016 -0.00091111058 0.009301857 -2.7578724 0 202700 -2.7578724 -2.7578724 -0.0014338871 -0.0021584378 -0.0019746663 -0.00016855724 -2.7578724 0 202800 -2.7578724 -2.7578724 0.00030312138 0.0001733658 0.00096160135 -0.00022560299 -2.7578724 0 202900 -2.7578724 -2.7578724 -4.1153769e-07 1.7588742e-06 -5.3366732e-06 2.3431859e-06 -2.7578724 0 202924 -2.7578724 -2.7578724 -1.5653614e-10 -3.7291486e-08 1.9244332e-08 1.7577546e-08 -2.7578724 0 Loop time of 2.72136 on 1 procs for 706 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75770878483 -2.75787242925 -2.75787242925 Force two-norm initial, final = 0.0284566 1.68424e-09 Force max component initial, final = 0.0275158 3.26143e-10 Final line search alpha, max atom move = 0.5 1.63072e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5621 | 2.5621 | 2.5621 | 0.0 | 94.15 Neigh | 0.0041702 | 0.0041702 | 0.0041702 | 0.0 | 0.15 Comm | 0.037086 | 0.037086 | 0.037086 | 0.0 | 1.36 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.04 Other | | 0.1169 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 202924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202924 -2.7565021 -2.7565021 5.0025303 -1.4243052 0.046511568 16.385384 -2.7565021 0 203000 -2.7566174 -2.7566174 -0.050022475 -0.0026553169 0.15895826 -0.30637037 -2.7566174 0 203100 -2.7566198 -2.7566198 0.13510368 0.19473593 0.19685234 0.013722779 -2.7566198 0 203200 -2.75662 -2.75662 -0.0030800498 0.033352 0.057214449 -0.099806598 -2.75662 0 203300 -2.75662 -2.75662 0.0073286586 0.012611495 0.0077122536 0.001662227 -2.75662 0 203400 -2.75662 -2.75662 -0.0060584507 -0.0062647663 -0.0057262537 -0.0061843322 -2.75662 0 203500 -2.75662 -2.75662 0.00011314007 2.0405836e-06 0.00010575329 0.00023162634 -2.75662 0 203563 -2.75662 -2.75662 -8.086266e-06 7.4222249e-06 -4.9978712e-07 -3.1181236e-05 -2.75662 0 Loop time of 1.78944 on 1 procs for 639 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75650212557 -2.75662002069 -2.75662002069 Force two-norm initial, final = 0.0236155 4.7278e-08 Force max component initial, final = 0.0227701 4.3331e-08 Final line search alpha, max atom move = 1 4.3331e-08 Iterations, force evaluations = 639 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.668 | 1.668 | 1.668 | 0.0 | 93.21 Neigh | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.13 Comm | 0.03411 | 0.03411 | 0.03411 | 0.0 | 1.91 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.04 Other | | 0.08409 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 203563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203563 -2.7555196 -2.7555196 4.0165389 -1.3603 0.0095822372 13.400334 -2.7555196 0 203600 -2.7555954 -2.7555954 -0.72659135 -0.77464329 -0.3198963 -1.0852345 -2.7555954 0 203700 -2.7555987 -2.7555987 0.019202343 0.015417361 0.01074423 0.031445439 -2.7555987 0 203800 -2.7555987 -2.7555987 0.036125628 0.0082277397 0.043650113 0.056499032 -2.7555987 0 203900 -2.7555987 -2.7555987 0.00060369644 0.00076759261 5.6728763e-05 0.00098676794 -2.7555987 0 203925 -2.7555987 -2.7555987 1.3592423e-05 -4.4814219e-05 -4.1132868e-05 0.00012672436 -2.7555987 0 Loop time of 1.11022 on 1 procs for 362 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75551960442 -2.7555986947 -2.7555986947 Force two-norm initial, final = 0.0193408 3.45233e-07 Force max component initial, final = 0.0186296 1.76175e-07 Final line search alpha, max atom move = 0.5 8.80873e-08 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 95.25 Neigh | 0.0027869 | 0.0027869 | 0.0027869 | 0.0 | 0.25 Comm | 0.010105 | 0.010105 | 0.010105 | 0.0 | 0.91 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.04 Other | | 0.03934 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 203925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203925 -2.7547436 -2.7547436 3.4378045 -0.91040768 0.18412786 11.039693 -2.7547436 0 204000 -2.7547957 -2.7547957 -0.0030357088 -0.27217446 0.38672378 -0.12365645 -2.7547957 0 204100 -2.7547959 -2.7547959 -0.0088198197 -0.011197247 -0.013457781 -0.0018044305 -2.7547959 0 204200 -2.7547959 -2.7547959 0.0057331845 0.0062417689 0.0045005604 0.0064572243 -2.7547959 0 204300 -2.7547959 -2.7547959 4.3923085e-05 -4.2958287e-05 7.5499564e-05 9.9227977e-05 -2.7547959 0 204400 -2.7547959 -2.7547959 1.0591926e-05 1.8553516e-05 1.1925002e-05 1.2972585e-06 -2.7547959 0 204500 -2.7547959 -2.7547959 3.4459336e-09 1.2771424e-09 4.5670068e-09 4.4936515e-09 -2.7547959 0 204600 -2.7547959 -2.7547959 2.4828935e-11 7.1985663e-11 5.4582148e-11 -5.2081006e-11 -2.7547959 0 204617 -2.7547959 -2.7547959 1.0127354e-11 2.0416411e-11 7.7983349e-12 2.1673145e-12 -2.7547959 0 Loop time of 1.60562 on 1 procs for 692 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75474359572 -2.75479593287 -2.75479593287 Force two-norm initial, final = 0.0158794 4.55838e-14 Force max component initial, final = 0.0153528 2.84017e-14 Final line search alpha, max atom move = 1 2.84017e-14 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 94.98 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.10 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 1.19 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.05 Other | | 0.05899 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204617 -2.754171 -2.754171 2.537458 -0.71634228 0.13673503 8.1919812 -2.754171 0 204700 -2.7541989 -2.7541989 0.074632872 -0.035870492 -0.12460498 0.38437409 -2.7541989 0 204800 -2.7542001 -2.7542001 0.034145147 0.086612511 0.095346488 -0.079523559 -2.7542001 0 204900 -2.7542002 -2.7542002 -0.02398092 -0.049248542 -0.022933306 0.00023908661 -2.7542002 0 205000 -2.7542002 -2.7542002 -0.0058224132 -0.011272732 -0.0017414448 -0.0044530627 -2.7542002 0 205100 -2.7542002 -2.7542002 0.0075969334 0.012719515 0.0032865633 0.0067847222 -2.7542002 0 205200 -2.7542002 -2.7542002 -0.00013616676 -8.3972985e-05 -0.0001486292 -0.00017589809 -2.7542002 0 205221 -2.7542002 -2.7542002 -2.2772743e-05 -1.953259e-05 -3.3251911e-05 -1.5533729e-05 -2.7542002 0 Loop time of 1.26937 on 1 procs for 604 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 = -2.75417097111 -2.75420021598 -2.75420021598 Force two-norm initial, final = 0.0117866 6.14199e-08 Force max component initial, final = 0.0113957 4.62653e-08 Final line search alpha, max atom move = 1 4.62653e-08 Iterations, force evaluations = 604 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 94.56 Neigh | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.13 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 1.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.05078 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205221 -2.75379 -2.75379 1.6792097 -0.4906449 0.08731617 5.4409579 -2.75379 0 205300 -2.753803 -2.753803 -0.021394536 -0.014101334 -0.0016663054 -0.048415968 -2.753803 0 205400 -2.7538031 -2.7538031 -0.0019282334 -0.00057101432 -0.0047441846 -0.00046950134 -2.7538031 0 205500 -2.7538031 -2.7538031 -0.00080159558 -0.0022079604 -0.00096849176 0.0007716654 -2.7538031 0 205576 -2.7538031 -2.7538031 -1.8444145e-06 -6.147599e-07 -2.3635848e-06 -2.5548989e-06 -2.7538031 0 Loop time of 0.814966 on 1 procs for 355 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75378996008 -2.75380306901 -2.75380306901 Force two-norm initial, final = 0.00782952 1.4066e-07 Force max component initial, final = 0.00757046 2.76321e-08 Final line search alpha, max atom move = 0.5 1.38161e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77101 | 0.77101 | 0.77101 | 0.0 | 94.61 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.14 Comm | 0.010316 | 0.010316 | 0.010316 | 0.0 | 1.27 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.03199 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 205576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205576 -2.7535948 -2.7535948 0.85774213 -0.24934825 0.037937762 2.7846369 -2.7535948 0 205600 -2.7535979 -2.7535979 -0.40822139 -0.85492559 -0.49720306 0.12746448 -2.7535979 0 205700 -2.7535983 -2.7535983 -0.069019605 -0.030965021 -0.098166792 -0.077927003 -2.7535983 0 205800 -2.7535983 -2.7535983 -0.0043225917 -0.013084764 0.006233372 -0.0061163835 -2.7535983 0 205900 -2.7535983 -2.7535983 0.00061150255 -0.00014502053 0.00102665 0.0009528782 -2.7535983 0 205930 -2.7535983 -2.7535983 8.4828878e-06 -1.6289645e-06 -7.6861995e-05 0.00010393962 -2.7535983 0 Loop time of 0.948365 on 1 procs for 354 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75359483525 -2.75359832791 -2.75359832791 Force two-norm initial, final = 0.00400659 1.92743e-07 Force max component initial, final = 0.00387506 1.44641e-07 Final line search alpha, max atom move = 0.5 7.23206e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89269 | 0.89269 | 0.89269 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024725 | 0.024725 | 0.024725 | 0.0 | 2.61 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.04 Other | | 0.03051 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205930 -2.7535826 -2.7535826 0.065645115 -0.0052112255 -0.010692014 0.21283859 -2.7535826 0 206000 -2.7535827 -2.7535827 -0.0014486376 -0.0018575526 -0.0022116288 -0.00027673141 -2.7535827 0 206100 -2.7535827 -2.7535827 -5.1427707e-05 -0.00014859126 -0.00010359867 9.7906808e-05 -2.7535827 0 206200 -2.7535827 -2.7535827 2.0237406e-07 4.4400295e-07 -6.3097609e-08 2.2621683e-07 -2.7535827 0 206283 -2.7535827 -2.7535827 4.0611208e-09 -8.8506792e-09 1.5318937e-08 5.7151045e-09 -2.7535827 0 Loop time of 0.835093 on 1 procs for 353 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75358263369 -2.75358265458 -2.75358265458 Force two-norm initial, final = 0.000305587 2.72824e-11 Force max component initial, final = 0.000296206 2.13194e-11 Final line search alpha, max atom move = 0.5 1.06597e-11 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79247 | 0.79247 | 0.79247 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 1.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.06 Other | | 0.03202 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 206283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206283 -2.7537533 -2.7537533 -0.70501259 0.23117257 -0.057917095 -2.2882933 -2.7537533 0 206300 -2.7537554 -2.7537554 0.076427811 -0.11422118 0.0067968021 0.33670781 -2.7537554 0 206400 -2.7537557 -2.7537557 -0.0068287443 -0.012455595 -0.013354904 0.0053242655 -2.7537557 0 206500 -2.7537557 -2.7537557 -5.139555e-05 -5.4649598e-05 -4.0519492e-05 -5.9017561e-05 -2.7537557 0 206545 -2.7537557 -2.7537557 2.2685514e-06 8.7670774e-07 1.9132677e-06 4.0156788e-06 -2.7537557 0 Loop time of 0.601801 on 1 procs for 262 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 = -2.75375330227 -2.75375574561 -2.75375574561 Force two-norm initial, final = 0.00329625 8.65777e-09 Force max component initial, final = 0.00318462 5.58861e-09 Final line search alpha, max atom move = 1 5.58861e-09 Iterations, force evaluations = 262 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57029 | 0.57029 | 0.57029 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075636 | 0.0075636 | 0.0075636 | 0.0 | 1.26 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.06 Other | | 0.02357 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206545 -2.7541097 -2.7541097 -1.4617996 0.4501297 -0.10362762 -4.7319009 -2.7541097 0 206600 -2.7541198 -2.7541198 0.03657981 -0.23573712 0.1293968 0.21607975 -2.7541198 0 206700 -2.7541203 -2.7541203 -0.1350509 -0.18559489 -0.10935783 -0.11019998 -2.7541203 0 206800 -2.7541203 -2.7541203 -0.01415146 0.025468927 -0.014507508 -0.053415799 -2.7541203 0 206900 -2.7541203 -2.7541203 0.026682441 0.029652152 0.021740749 0.028654421 -2.7541203 0 207000 -2.7541203 -2.7541203 0.011860979 0.014449794 0.011319352 0.0098137911 -2.7541203 0 207100 -2.7541203 -2.7541203 0.0039991906 0.0095653692 -0.001991377 0.0044235796 -2.7541203 0 207200 -2.7541203 -2.7541203 -0.00026843505 0.0014695046 -0.0034895712 0.0012147615 -2.7541203 0 207300 -2.7541203 -2.7541203 -0.00044683999 -0.00053680547 -0.00054716683 -0.00025654768 -2.7541203 0 207400 -2.7541203 -2.7541203 5.2284669e-05 0.00018093784 5.6881105e-06 -2.9771945e-05 -2.7541203 0 207500 -2.7541203 -2.7541203 2.0995419e-05 -4.5053008e-05 6.0465487e-05 4.7573779e-05 -2.7541203 0 207586 -2.7541203 -2.7541203 -1.5312351e-06 3.2945521e-05 -5.7139434e-05 1.9600207e-05 -2.7541203 0 Loop time of 2.24205 on 1 procs for 1041 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 = -2.75410969074 -2.75412034526 -2.75412034526 Force two-norm initial, final = 0.00681232 1.01552e-07 Force max component initial, final = 0.00658496 7.95063e-08 Final line search alpha, max atom move = 1 7.95063e-08 Iterations, force evaluations = 1041 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1234 | 2.1234 | 2.1234 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028353 | 0.028353 | 0.028353 | 0.0 | 1.26 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.06 Other | | 0.08883 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207586 -2.7546574 -2.7546574 -2.2112896 0.64196303 -0.14716378 -7.1286681 -2.7546574 0 207600 -2.7546772 -2.7546772 0.12016697 0.18342036 -1.6498892 1.8269698 -2.7546772 0 207700 -2.754682 -2.754682 0.020851061 -0.040904314 -0.023977494 0.12743499 -2.754682 0 207800 -2.7546821 -2.7546821 0.010537169 2.5698216e-05 -0.0035196729 0.035105481 -2.7546821 0 207900 -2.7546821 -2.7546821 0.014908681 -0.0071999191 -0.0013313782 0.053257341 -2.7546821 0 208000 -2.7546821 -2.7546821 -0.00091196749 -0.0011195588 -0.00067329423 -0.00094304941 -2.7546821 0 208100 -2.7546821 -2.7546821 0.00022333234 0.00044714621 -0.00019171336 0.00041456416 -2.7546821 0 208200 -2.7546821 -2.7546821 1.2022349e-05 0.00030755718 0.00018576653 -0.00045725666 -2.7546821 0 208270 -2.7546821 -2.7546821 -0.00018932558 -0.00026670132 -0.00030442292 3.147497e-06 -2.7546821 0 Loop time of 1.4771 on 1 procs for 684 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 = -2.75465739856 -2.75468207048 -2.75468207048 Force two-norm initial, final = 0.0102587 5.68989e-07 Force max component initial, final = 0.00991901 4.23504e-07 Final line search alpha, max atom move = 1 4.23504e-07 Iterations, force evaluations = 684 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 94.57 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.08 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 1.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.05942 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 208270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208270 -2.7554044 -2.7554044 -2.9582722 0.79553452 -0.18726273 -9.4830885 -2.7554044 0 208300 -2.755445 -2.755445 -0.28319286 -0.25911844 -0.039150001 -0.55131015 -2.755445 0 208400 -2.7554489 -2.7554489 0.072226798 -0.003980212 0.21847408 0.0021865294 -2.7554489 0 208500 -2.7554489 -2.7554489 -0.00090029248 -0.020696743 0.015265951 0.0027299146 -2.7554489 0 208600 -2.755449 -2.755449 -0.0010328104 -0.0084239642 0.0055770026 -0.00025146948 -2.755449 0 208700 -2.755449 -2.755449 -0.00024141758 0.00023875752 0.00026745791 -0.0012304682 -2.755449 0 208800 -2.755449 -2.755449 3.3114546e-05 2.6359567e-05 1.9833797e-05 5.3150275e-05 -2.755449 0 208900 -2.755449 -2.755449 -1.9965131e-06 -3.0428178e-06 -4.4551048e-06 1.5083834e-06 -2.755449 0 208975 -2.755449 -2.755449 -1.7964121e-07 -3.4825292e-07 4.9262325e-08 -2.3993305e-07 -2.755449 0 Loop time of 2.43459 on 1 procs for 705 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75540437692 -2.7554489566 -2.7554489566 Force two-norm initial, final = 0.013641 6.32842e-10 Force max component initial, final = 0.0131923 4.84326e-10 Final line search alpha, max atom move = 0.5 2.42163e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3319 | 2.3319 | 2.3319 | 0.0 | 95.78 Neigh | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.03 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.83 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.08058 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208975 -2.7563625 -2.7563625 -3.3527663 1.3546803 -0.15437952 -11.2586 -2.7563625 0 209000 -2.7564213 -2.7564213 -1.1203452 -0.29375403 -1.301959 -1.7653226 -2.7564213 0 209100 -2.7564295 -2.7564295 0.24531755 0.1807235 0.18552376 0.36970539 -2.7564295 0 209200 -2.7564305 -2.7564305 -0.033045287 -0.12631014 0.051194213 -0.024019933 -2.7564305 0 209300 -2.7564305 -2.7564305 -0.019830011 -0.0013467736 -0.040836807 -0.017306453 -2.7564305 0 209400 -2.7564305 -2.7564305 -0.022302032 -0.017304905 -0.033421983 -0.01617921 -2.7564305 0 209500 -2.7564305 -2.7564305 -0.0031595666 -0.0045033961 0.0028500699 -0.0078253735 -2.7564305 0 209600 -2.7564305 -2.7564305 0.00040983912 0.00085730076 0.00011010944 0.00026210715 -2.7564305 0 209691 -2.7564305 -2.7564305 4.1119464e-06 -1.0471835e-05 2.7120837e-05 -4.3131635e-06 -2.7564305 0 Loop time of 2.18014 on 1 procs for 716 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75636250753 -2.75643050152 -2.75643050152 Force two-norm initial, final = 0.0162849 4.50203e-08 Force max component initial, final = 0.0156581 3.77072e-08 Final line search alpha, max atom move = 0.5 1.88536e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0739 | 2.0739 | 2.0739 | 0.0 | 95.13 Neigh | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.05 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 1.00 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.04 Other | | 0.08226 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209691 -2.7575466 -2.7575466 -4.106801 1.384698 -0.18008066 -13.52502 -2.7575466 0 209700 -2.7576222 -2.7576222 2.0839213 4.5601069 4.9784009 -3.286744 -2.7576222 0 209800 -2.7576416 -2.7576416 0.21285769 -0.20390022 -0.1149902 0.95746348 -2.7576416 0 209900 -2.7576444 -2.7576444 -0.084309944 -0.11683996 0.087430747 -0.22352062 -2.7576444 0 210000 -2.7576446 -2.7576446 -0.0020616241 -0.017074837 -0.050765554 0.061655519 -2.7576446 0 210100 -2.7576447 -2.7576447 0.017298734 -0.026937789 0.016306235 0.062527754 -2.7576447 0 210200 -2.7576447 -2.7576447 -0.0038276818 -0.0030240395 -0.0042286365 -0.0042303693 -2.7576447 0 210300 -2.7576447 -2.7576447 -0.00013953928 -0.00010341517 0.00012348691 -0.00043868957 -2.7576447 0 210397 -2.7576447 -2.7576447 -7.3048219e-09 3.1836787e-08 8.6365104e-09 -6.2387763e-08 -2.7576447 0 Loop time of 1.79579 on 1 procs for 706 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75754660293 -2.75764470846 -2.75764470846 Force two-norm initial, final = 0.0195216 6.55473e-09 Force max component initial, final = 0.0188037 1.18009e-09 Final line search alpha, max atom move = 0.5 5.90044e-10 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6804 | 1.6804 | 1.6804 | 0.0 | 93.58 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.04 Comm | 0.035256 | 0.035256 | 0.035256 | 0.0 | 1.96 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.05 Other | | 0.07828 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210397 -2.7589501 -2.7589501 -5.1668029 0.86599593 -0.24844445 -16.11796 -2.7589501 0 210400 -2.7589668 -2.7589668 4.037063 -5.3368806 -1.3266958 18.774766 -2.7589668 0 210500 -2.7590877 -2.7590877 -0.023515305 -0.072883203 -0.035132502 0.03746979 -2.7590877 0 210600 -2.7590878 -2.7590878 -0.0050958308 0.022069206 -0.010092401 -0.027264297 -2.7590878 0 210700 -2.7590878 -2.7590878 0.00041469441 0.00074032306 -0.00077399727 0.0012777574 -2.7590878 0 210750 -2.7590878 -2.7590878 -4.5274333e-05 -7.3202517e-05 -7.6628588e-05 1.4008107e-05 -2.7590878 0 Loop time of 0.708445 on 1 procs for 353 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 = -2.75895008578 -2.75908783768 -2.75908783768 Force two-norm initial, final = 0.023148 2.15169e-07 Force max component initial, final = 0.0224001 1.06451e-07 Final line search alpha, max atom move = 0.5 5.32257e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67075 | 0.67075 | 0.67075 | 0.0 | 94.68 Neigh | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.11 Comm | 0.0088699 | 0.0088699 | 0.0088699 | 0.0 | 1.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.05 Other | | 0.02761 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 210750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210750 -2.7605896 -2.7605896 -5.6723473 1.0339119 -0.11214437 -17.93881 -2.7605896 0 210800 -2.7607505 -2.7607505 -0.54089093 -0.96679739 0.61021802 -1.2660934 -2.7607505 0 210900 -2.7607632 -2.7607632 -0.16685502 -0.58360033 -0.49947082 0.5825061 -2.7607632 0 211000 -2.7607651 -2.7607651 0.15631019 0.14828496 0.31748587 0.0031597479 -2.7607651 0 211100 -2.7607653 -2.7607653 -0.076968338 -0.032305382 -0.10423645 -0.09436318 -2.7607653 0 211200 -2.7607653 -2.7607653 0.031159682 0.057752359 0.036221486 -0.00049479797 -2.7607653 0 211300 -2.7607653 -2.7607653 0.0059084917 -0.0072493449 0.00075501539 0.024219805 -2.7607653 0 211400 -2.7607653 -2.7607653 -0.0049537838 -0.0053776045 -0.0079947543 -0.0014889925 -2.7607653 0 211500 -2.7607653 -2.7607653 -0.00092866641 -0.00065152709 0.00042634609 -0.0025608182 -2.7607653 0 211600 -2.7607653 -2.7607653 -0.00028991831 -0.0012289105 0.00053973391 -0.00018057838 -2.7607653 0 211700 -2.7607653 -2.7607653 -0.00020617618 -0.00075151521 0.00023573311 -0.00010274644 -2.7607653 0 211800 -2.7607653 -2.7607653 -0.00012393734 -0.00040651952 -4.2192488e-05 7.6899997e-05 -2.7607653 0 211807 -2.7607653 -2.7607653 -4.0456178e-08 2.1219618e-07 -5.1785743e-07 1.8429272e-07 -2.7607653 0 Loop time of 3.08926 on 1 procs for 1057 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76058964981 -2.76076530883 -2.76076530883 Force two-norm initial, final = 0.0257721 5.73562e-08 Force max component initial, final = 0.0249191 9.87525e-09 Final line search alpha, max atom move = 0.5 4.93763e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9266 | 2.9266 | 2.9266 | 0.0 | 94.73 Neigh | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.05 Comm | 0.046801 | 0.046801 | 0.046801 | 0.0 | 1.51 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.05 Other | | 0.1125 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211807 -2.7624623 -2.7624623 -6.2841888 0.40635767 -0.12456066 -19.134363 -2.7624623 0 211900 -2.7626649 -2.7626649 0.61030064 0.73089204 0.57878513 0.52122473 -2.7626649 0 212000 -2.7626693 -2.7626693 -0.027311293 0.053773158 0.21376132 -0.34946835 -2.7626693 0 212100 -2.7626696 -2.7626696 -0.12446229 -0.21306989 -0.062859558 -0.097457424 -2.7626696 0 212200 -2.7626698 -2.7626698 -0.0078111648 -0.02199849 0.017383267 -0.018818271 -2.7626698 0 212300 -2.7626698 -2.7626698 0.025869599 0.035798917 0.021211374 0.020598505 -2.7626698 0 212400 -2.7626698 -2.7626698 -1.2644473e-05 0.00012980473 -0.00040714101 0.00023940286 -2.7626698 0 212500 -2.7626698 -2.7626698 -6.1055265e-05 -2.0884676e-05 -8.8488822e-05 -7.3792297e-05 -2.7626698 0 212514 -2.7626698 -2.7626698 -1.533191e-08 -2.3872197e-09 -5.802072e-08 1.4412208e-08 -2.7626698 0 Loop time of 1.78483 on 1 procs for 707 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76246227351 -2.76266979555 -2.76266979555 Force two-norm initial, final = 0.0274939 9.91503e-09 Force max component initial, final = 0.0265658 3.37056e-09 Final line search alpha, max atom move = 0.5 1.68528e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6876 | 1.6876 | 1.6876 | 0.0 | 94.55 Neigh | 0.0027308 | 0.0027308 | 0.0027308 | 0.0 | 0.15 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 1.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.07131 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 212514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212514 -2.7644964 -2.7644964 -7.1835866 -0.67994732 -0.020996915 -20.849816 -2.7644964 0 212600 -2.7647316 -2.7647316 -0.44806404 -0.61294997 -0.52389777 -0.20734438 -2.7647316 0 212700 -2.7647348 -2.7647348 -0.093904455 -0.16197193 0.10479707 -0.22453851 -2.7647348 0 212800 -2.764736 -2.764736 0.20430413 0.21006827 0.33074522 0.072098897 -2.764736 0 212900 -2.7647368 -2.7647368 0.38227222 0.39822988 0.30967287 0.43891392 -2.7647368 0 213000 -2.764737 -2.764737 -0.018466522 -0.01375284 -0.024905816 -0.016740911 -2.764737 0 213100 -2.764737 -2.764737 0.00049315366 0.00021933269 0.00065802084 0.00060210744 -2.764737 0 213200 -2.764737 -2.764737 -8.2381569e-05 -4.4301768e-05 -9.3593813e-05 -0.00010924913 -2.764737 0 213218 -2.764737 -2.764737 -1.8146554e-05 -1.5808048e-06 3.8050861e-05 -9.0909718e-05 -2.764737 0 Loop time of 1.70394 on 1 procs for 704 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76449635439 -2.76473699715 -2.76473699715 Force two-norm initial, final = 0.0299049 1.55945e-07 Force max component initial, final = 0.0289317 1.26153e-07 Final line search alpha, max atom move = 0.5 6.30767e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.612 | 1.612 | 1.612 | 0.0 | 94.60 Neigh | 0.004034 | 0.004034 | 0.004034 | 0.0 | 0.24 Comm | 0.020833 | 0.020833 | 0.020833 | 0.0 | 1.22 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.06 Other | | 0.06597 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213218 -2.7666025 -2.7666025 -7.0352082 -1.0490754 0.055281174 -20.11183 -2.7666025 0 213300 -2.7668324 -2.7668324 0.13720043 0.10133146 0.46666932 -0.15639949 -2.7668324 0 213400 -2.7668335 -2.7668335 0.010890542 -0.027493727 -0.016127243 0.076292597 -2.7668335 0 213500 -2.7668336 -2.7668336 0.00049298455 -0.0047247326 0.014836023 -0.0086323369 -2.7668336 0 213600 -2.7668336 -2.7668336 0.0062833542 0.00037741853 0.0019818496 0.016490795 -2.7668336 0 213700 -2.7668336 -2.7668336 -0.0020852938 -0.0014497651 -0.0041157035 -0.00069041271 -2.7668336 0 213756 -2.7668336 -2.7668336 -4.4994053e-05 0.00043459702 -8.3019791e-06 -0.00056127719 -2.7668336 0 Loop time of 1.33169 on 1 procs for 538 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 = -2.76660248847 -2.76683358846 -2.76683358846 Force two-norm initial, final = 0.0289164 1.08832e-06 Force max component initial, final = 0.0278909 7.78428e-07 Final line search alpha, max atom move = 1 7.78428e-07 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 93.56 Neigh | 0.0035453 | 0.0035453 | 0.0035453 | 0.0 | 0.27 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 1.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.06528 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 213756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213756 -2.7685585 -2.7685585 -6.0896712 -1.3269577 0.96580353 -17.907859 -2.7685585 0 213800 -2.7687321 -2.7687321 0.6981065 1.4457919 1.0820831 -0.4335555 -2.7687321 0 213900 -2.7687415 -2.7687415 -0.1313294 0.22974951 -0.47145205 -0.15228567 -2.7687415 0 214000 -2.7687426 -2.7687426 0.028409514 -0.159724 0.1091449 0.13580763 -2.7687426 0 214100 -2.7687428 -2.7687428 -0.020227447 0.045586508 -0.029688849 -0.076580001 -2.7687428 0 214200 -2.7687429 -2.7687429 0.012547758 0.013014183 0.017037594 0.0075914965 -2.7687429 0 214300 -2.7687429 -2.7687429 0.0078091891 0.0075679997 0.021277436 -0.0054178681 -2.7687429 0 214400 -2.7687429 -2.7687429 1.2476406e-05 9.478959e-05 0.0010350623 -0.0010924227 -2.7687429 0 214406 -2.7687429 -2.7687429 -0.00059385691 -4.348497e-05 -0.0012792262 -0.00045885959 -2.7687429 0 Loop time of 1.62129 on 1 procs for 650 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76855851339 -2.7687428919 -2.7687428919 Force two-norm initial, final = 0.0258296 1.90606e-06 Force max component initial, final = 0.0248207 1.77221e-06 Final line search alpha, max atom move = 1 1.77221e-06 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5403 | 1.5403 | 1.5403 | 0.0 | 95.00 Neigh | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.13 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 1.13 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.05963 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 214406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214406 -2.7700977 -2.7700977 -4.8830399 -2.6241196 1.670914 -13.695914 -2.7700977 0 214500 -2.7702037 -2.7702037 -0.022536094 -0.07573911 -0.34624798 0.35437881 -2.7702037 0 214600 -2.7702047 -2.7702047 -0.018048178 -0.0074553669 0.016874312 -0.06356348 -2.7702047 0 214700 -2.7702049 -2.7702049 -0.0034936296 0.053026086 -0.018458271 -0.045048704 -2.7702049 0 214800 -2.7702049 -2.7702049 0.025948686 0.024972325 0.024934522 0.027939211 -2.7702049 0 214900 -2.7702049 -2.7702049 -0.0093036059 0.0041585817 -0.022517485 -0.0095519148 -2.7702049 0 215000 -2.7702049 -2.7702049 0.00040088606 -0.0042953539 0.0060979439 -0.00059993177 -2.7702049 0 215100 -2.7702049 -2.7702049 0.00017148269 0.00024696745 -0.00032064416 0.00058812479 -2.7702049 0 215126 -2.7702049 -2.7702049 -0.00010271431 -1.9225609e-05 -0.00014793557 -0.00014098175 -2.7702049 0 Loop time of 2.23634 on 1 procs for 720 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77009770271 -2.77020492917 -2.77020492917 Force two-norm initial, final = 0.020155 4.31371e-07 Force max component initial, final = 0.0189741 2.04855e-07 Final line search alpha, max atom move = 0.5 1.02427e-07 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1159 | 2.1159 | 2.1159 | 0.0 | 94.61 Neigh | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.07 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 0.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.04 Other | | 0.09728 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20214 ave 20214 max 20214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20214 Ave neighs/atom = 174.259 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 : 215126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215126 -2.7709591 -2.7709591 -2.7205084 -3.4045896 2.6295788 -7.3865144 -2.7709591 0 215200 -2.7709886 -2.7709886 -0.21501548 -0.15744124 -0.2009527 -0.28665252 -2.7709886 0 215300 -2.7709895 -2.7709895 0.02331762 -0.055587255 -0.032040607 0.15758072 -2.7709895 0 215400 -2.7709895 -2.7709895 0.012841408 0.016039791 0.019463703 0.003020728 -2.7709895 0 215500 -2.7709895 -2.7709895 -0.000463803 0.0009183038 -0.0007267866 -0.0015829262 -2.7709895 0 215600 -2.7709895 -2.7709895 -0.00090846391 -0.0019611852 0.0001850771 -0.00094928366 -2.7709895 0 215700 -2.7709895 -2.7709895 -5.6831413e-07 -6.254072e-07 -1.4411765e-06 3.6164127e-07 -2.7709895 0 215800 -2.7709895 -2.7709895 -1.391217e-07 5.6230744e-08 -1.6136273e-07 -3.1223312e-07 -2.7709895 0 215833 -2.7709895 -2.7709895 1.5560581e-09 1.6418227e-09 1.6161471e-09 1.4102045e-09 -2.7709895 0 Loop time of 1.91862 on 1 procs for 707 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77095910314 -2.77098953473 -2.77098953473 Force two-norm initial, final = 0.0121791 4.11308e-12 Force max component initial, final = 0.0102293 2.2735e-12 Final line search alpha, max atom move = 0.5 1.13675e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8188 | 1.8188 | 1.8188 | 0.0 | 94.80 Neigh | 0.002321 | 0.002321 | 0.002321 | 0.0 | 0.12 Comm | 0.020721 | 0.020721 | 0.020721 | 0.0 | 1.08 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.05 Other | | 0.07566 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215833 -2.7710089 -2.7710089 -0.1148779 -3.8624462 3.5301333 -0.012320729 -2.7710089 0 215864 -2.7710098 -2.7710098 2.4623573e-06 1.8295667e-06 2.1387706e-06 3.4187348e-06 -2.7710098 0 Loop time of 0.06338 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.77100892227 -2.77100980409 -2.77100980409 Force two-norm initial, final = 0.00724518 1.77979e-07 Force max component initial, final = 0.005348 3.49523e-08 Final line search alpha, max atom move = 0.5 1.74762e-08 Iterations, force evaluations = 31 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0601 | 0.0601 | 0.0601 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.06 Other | | 0.002475 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 215864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215864 -2.7703659 -2.7703659 2.2391325 -3.9411286 4.1183424 6.5401838 -2.7703659 0 215900 -2.7703878 -2.7703878 -0.097856671 -0.075693493 0.23639452 -0.45427104 -2.7703878 0 216000 -2.7703886 -2.7703886 -0.073338693 -0.078512497 -0.086086475 -0.055417107 -2.7703886 0 216100 -2.7703886 -2.7703886 -6.7108245e-05 -0.0070201036 -0.00079665679 0.0076154356 -2.7703886 0 216200 -2.7703886 -2.7703886 6.7249219e-05 5.9348465e-05 4.7362102e-05 9.5037091e-05 -2.7703886 0 216300 -2.7703886 -2.7703886 6.6924415e-06 -2.4364884e-05 1.5244947e-05 2.9197261e-05 -2.7703886 0 216359 -2.7703886 -2.7703886 9.7669383e-06 -6.1122564e-06 6.0802907e-06 2.9332781e-05 -2.7703886 0 Loop time of 1.4291 on 1 procs for 495 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77036589666 -2.77038861769 -2.77038861769 Force two-norm initial, final = 0.0122814 4.2373e-08 Force max component initial, final = 0.00905557 4.06123e-08 Final line search alpha, max atom move = 1 4.06123e-08 Iterations, force evaluations = 495 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 95.64 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.05 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 1.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.05 Other | | 0.04593 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216359 -2.7693194 -2.7693194 3.831461 0.79153595 0.089941106 10.612906 -2.7693194 0 216400 -2.7693707 -2.7693707 0.47239948 0.066249792 0.82169688 0.52925176 -2.7693707 0 216500 -2.7693772 -2.7693772 0.37930956 0.13812734 0.88758873 0.1122126 -2.7693772 0 216600 -2.7693781 -2.7693781 0.13046115 0.067859973 0.24649846 0.07702503 -2.7693781 0 216700 -2.7693782 -2.7693782 0.017699286 0.032513052 0.0095972864 0.010987519 -2.7693782 0 216800 -2.7693782 -2.7693782 0.0015122861 0.0015830551 -0.0040849546 0.0070387578 -2.7693782 0 216900 -2.7693782 -2.7693782 0.0008416731 0.00016890986 -0.00026514802 0.0026212575 -2.7693782 0 217000 -2.7693782 -2.7693782 0.0003851359 -0.00010285101 0.0004799065 0.0007783522 -2.7693782 0 217047 -2.7693782 -2.7693782 5.1686146e-06 -2.5036973e-05 0.00013783494 -9.7292119e-05 -2.7693782 0 Loop time of 1.99022 on 1 procs for 688 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76931942401 -2.76937819017 -2.76937819017 Force two-norm initial, final = 0.0153036 2.66492e-07 Force max component initial, final = 0.0146967 1.90934e-07 Final line search alpha, max atom move = 1 1.90934e-07 Iterations, force evaluations = 688 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8547 | 1.8547 | 1.8547 | 0.0 | 93.19 Neigh | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.08 Comm | 0.036205 | 0.036205 | 0.036205 | 0.0 | 1.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.09673 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 217047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217047 -2.7681599 -2.7681599 4.5098197 -2.8148302 3.762476 12.581813 -2.7681599 0 217100 -2.7682341 -2.7682341 0.81460886 0.48348296 0.87022578 1.0901178 -2.7682341 0 217200 -2.768236 -2.768236 -0.040495337 -0.073929599 -0.098591872 0.051035459 -2.768236 0 217300 -2.768236 -2.768236 -0.0020621413 0.0040597951 0.0015841047 -0.011830324 -2.768236 0 217400 -2.768236 -2.768236 6.7687972e-06 0.00077146052 0.005888024 -0.0066391782 -2.768236 0 217500 -2.768236 -2.768236 0.00041012141 0.00064422481 -0.00016688204 0.00075302147 -2.768236 0 217580 -2.768236 -2.768236 0.00023568762 7.379805e-05 2.7206087e-05 0.00060605873 -2.768236 0 Loop time of 1.35518 on 1 procs for 533 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76815986436 -2.76823598959 -2.76823598959 Force two-norm initial, final = 0.0192266 8.48789e-07 Force max component initial, final = 0.017428 8.3945e-07 Final line search alpha, max atom move = 1 8.3945e-07 Iterations, force evaluations = 533 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 95.25 Neigh | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.12 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 1.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.04665 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217580 -2.7669071 -2.7669071 4.7779128 -2.9522031 3.5007349 13.785207 -2.7669071 0 217600 -2.7669886 -2.7669886 0.095158211 0.37848096 0.30975377 -0.40276009 -2.7669886 0 217700 -2.7669961 -2.7669961 0.0048132631 -0.0050282282 0.026128631 -0.0066606137 -2.7669961 0 217800 -2.7669961 -2.7669961 0.0021857395 0.0063098526 0.0027213771 -0.0024740111 -2.7669961 0 217900 -2.7669961 -2.7669961 0.00085192636 0.00079464146 6.0571733e-05 0.0017005659 -2.7669961 0 218000 -2.7669961 -2.7669961 -5.58704e-05 -4.6356667e-05 -7.2569334e-05 -4.8685198e-05 -2.7669961 0 218100 -2.7669961 -2.7669961 -6.3658082e-06 -7.8401352e-06 -8.5767936e-06 -2.6804956e-06 -2.7669961 0 218120 -2.7669961 -2.7669961 9.1678379e-07 1.4627622e-06 -2.9129029e-06 4.200492e-06 -2.7669961 0 Loop time of 1.52576 on 1 procs for 540 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76690705748 -2.76699612216 -2.76699612216 Force two-norm initial, final = 0.0208055 7.41939e-09 Force max component initial, final = 0.0191003 5.81972e-09 Final line search alpha, max atom move = 1 5.81972e-09 Iterations, force evaluations = 540 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 93.73 Neigh | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.12 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 2.07 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.04 Other | | 0.06153 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218120 -2.7657261 -2.7657261 4.6053849 -2.5269105 3.0504838 13.292581 -2.7657261 0 218200 -2.7658053 -2.7658053 0.084939269 0.065596114 1.0861574 -0.89693573 -2.7658053 0 218300 -2.7658077 -2.7658077 0.0059471828 0.084347128 -0.042617253 -0.023888326 -2.7658077 0 218400 -2.7658077 -2.7658077 -0.010574444 -0.041175899 0.035212867 -0.025760302 -2.7658077 0 218500 -2.7658078 -2.7658078 -0.00071917014 -0.013685752 -0.012086215 0.023614456 -2.7658078 0 218593 -2.7658078 -2.7658078 -7.7070465e-08 -5.2507826e-06 2.4590053e-06 2.5605659e-06 -2.7658078 0 Loop time of 1.16431 on 1 procs for 473 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76572605249 -2.76580776172 -2.76580776172 Force two-norm initial, final = 0.0198725 1.38904e-07 Force max component initial, final = 0.0184234 3.11763e-08 Final line search alpha, max atom move = 0.5 1.55881e-08 Iterations, force evaluations = 473 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 94.85 Neigh | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.15 Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 1.17 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.04387 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218593 -2.7647017 -2.7647017 3.8650575 -2.3767221 2.3506305 11.621264 -2.7647017 0 218600 -2.764745 -2.764745 -0.43832499 -0.75888889 -0.52657675 -0.029509324 -2.764745 0 218700 -2.7647639 -2.7647639 -0.10291505 -0.058108983 -0.025482874 -0.22515328 -2.7647639 0 218800 -2.7647639 -2.7647639 0.003793263 0.010445016 -0.005851634 0.0067864068 -2.7647639 0 218900 -2.7647639 -2.7647639 0.00048738717 9.0015382e-05 0.0010837991 0.00028834703 -2.7647639 0 219000 -2.7647639 -2.7647639 -0.00020495099 -0.00028190234 -0.00026425287 -6.8697765e-05 -2.7647639 0 219100 -2.7647639 -2.7647639 -2.6147186e-05 -3.7280813e-05 -3.7093718e-05 -4.0670267e-06 -2.7647639 0 219159 -2.7647639 -2.7647639 1.0387727e-05 1.6695166e-05 1.4525093e-05 -5.7079001e-08 -2.7647639 0 Loop time of 1.57153 on 1 procs for 566 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76470165007 -2.76476388961 -2.76476388961 Force two-norm initial, final = 0.0173232 3.18947e-08 Force max component initial, final = 0.0161119 2.31545e-08 Final line search alpha, max atom move = 1 2.31545e-08 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4979 | 1.4979 | 1.4979 | 0.0 | 95.31 Neigh | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.12 Comm | 0.016907 | 0.016907 | 0.016907 | 0.0 | 1.08 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.05 Other | | 0.05393 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219159 -2.7638775 -2.7638775 3.2650105 -1.6094198 1.941706 9.4627453 -2.7638775 0 219200 -2.7639173 -2.7639173 0.27623788 0.31354319 0.83031444 -0.31514399 -2.7639173 0 219300 -2.7639189 -2.7639189 0.024847239 0.069544349 -0.047482592 0.05247996 -2.7639189 0 219400 -2.7639189 -2.7639189 0.003423272 0.002723366 0.011502189 -0.0039557387 -2.7639189 0 219500 -2.7639189 -2.7639189 0.00084301483 8.338747e-05 0.00071003987 0.0017356172 -2.7639189 0 219600 -2.7639189 -2.7639189 -0.00057092462 -0.0002215479 -0.002065368 0.00057414208 -2.7639189 0 219700 -2.7639189 -2.7639189 -6.9776443e-06 0.00032980813 -0.00052942923 0.00017868817 -2.7639189 0 219800 -2.7639189 -2.7639189 3.3539082e-05 8.1045208e-06 1.5340618e-05 7.7172106e-05 -2.7639189 0 219866 -2.7639189 -2.7639189 -3.6942996e-08 2.6019514e-08 -1.8718557e-07 5.0337073e-08 -2.7639189 0 Loop time of 2.36383 on 1 procs for 707 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76387754069 -2.76391889048 -2.76391889048 Force two-norm initial, final = 0.0140299 1.17627e-08 Force max component initial, final = 0.0131228 2.85823e-09 Final line search alpha, max atom move = 0.5 1.42911e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2765 | 2.2765 | 2.2765 | 0.0 | 96.31 Neigh | 0.0019882 | 0.0019882 | 0.0019882 | 0.0 | 0.08 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 0.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.04 Other | | 0.06404 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219866 -2.763273 -2.763273 2.5643305 -0.91354282 1.6133784 6.9931558 -2.763273 0 219900 -2.7632943 -2.7632943 -0.1820037 -0.18202629 -0.18882088 -0.17516394 -2.7632943 0 220000 -2.7632957 -2.7632957 -0.0084928351 0.020476885 -0.00052164231 -0.045433749 -2.7632957 0 220100 -2.7632958 -2.7632958 -0.00042847755 -0.0020347406 -0.0016372257 0.0023865337 -2.7632958 0 220200 -2.7632958 -2.7632958 0.00205159 0.002623195 0.004259197 -0.00072762197 -2.7632958 0 220300 -2.7632958 -2.7632958 2.8038392e-05 0.00040805858 -0.00017475664 -0.00014918676 -2.7632958 0 220400 -2.7632958 -2.7632958 -0.00020145735 -0.00011745707 -0.00031096596 -0.00017594902 -2.7632958 0 220500 -2.7632958 -2.7632958 6.3607919e-08 -1.503809e-08 8.0738566e-08 1.2512328e-07 -2.7632958 0 220573 -2.7632958 -2.7632958 -1.104303e-09 -1.0495235e-09 -1.1486964e-09 -1.1146891e-09 -2.7632958 0 Loop time of 2.22255 on 1 procs for 707 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76327301765 -2.76329575821 -2.76329575821 Force two-norm initial, final = 0.0103622 3.27855e-12 Force max component initial, final = 0.0097002 1.59361e-12 Final line search alpha, max atom move = 0.5 7.96803e-13 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0955 | 2.0955 | 2.0955 | 0.0 | 94.28 Neigh | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.10 Comm | 0.020334 | 0.020334 | 0.020334 | 0.0 | 0.91 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.1035 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220573 -2.7628972 -2.7628972 1.8235392 -0.35304544 1.0657131 4.7579498 -2.7628972 0 220600 -2.7629058 -2.7629058 -0.10883425 0.5092586 0.3370197 -1.172781 -2.7629058 0 220700 -2.7629068 -2.7629068 0.075462682 0.031272704 -0.1250258 0.32014115 -2.7629068 0 220800 -2.7629068 -2.7629068 -0.0078026381 -0.0092164424 0.0042847362 -0.018476208 -2.7629068 0 220900 -2.7629068 -2.7629068 0.002763952 0.0026001384 0.00015624881 0.0055354688 -2.7629068 0 221000 -2.7629068 -2.7629068 -0.00022429544 -0.00012100813 -0.00028170587 -0.00027017232 -2.7629068 0 221100 -2.7629068 -2.7629068 -1.2142714e-05 -1.780787e-05 7.7783577e-06 -2.639863e-05 -2.7629068 0 221200 -2.7629068 -2.7629068 1.1366826e-05 1.0831277e-05 1.4904718e-05 8.3644818e-06 -2.7629068 0 221300 -2.7629068 -2.7629068 -3.5259457e-09 -5.7790392e-08 7.5856125e-08 -2.864357e-08 -2.7629068 0 221308 -2.7629068 -2.7629068 1.2918878e-07 7.1835826e-08 1.7155955e-07 1.4417096e-07 -2.7629068 0 Loop time of 2.25008 on 1 procs for 735 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7628972162 -2.7629068424 -2.7629068424 Force two-norm initial, final = 0.00697059 3.286e-10 Force max component initial, final = 0.00660095 2.38041e-10 Final line search alpha, max atom move = 1 2.38041e-10 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1305 | 2.1305 | 2.1305 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036422 | 0.036422 | 0.036422 | 0.0 | 1.62 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.04 Other | | 0.08215 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 221308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221308 -2.7627611 -2.7627611 0.0035189443 -0.55092906 -0.40763532 0.96912121 -2.7627611 0 221400 -2.7627618 -2.7627618 -0.018764578 -0.0061833356 -0.032639045 -0.017471352 -2.7627618 0 221500 -2.7627618 -2.7627618 -0.0064957369 -0.013714363 0.00038968729 -0.0061625353 -2.7627618 0 221600 -2.7627618 -2.7627618 -0.0011115261 -0.00010311279 -0.0025714579 -0.0006600075 -2.7627618 0 221700 -2.7627618 -2.7627618 1.4454517e-05 1.8571262e-05 1.3346864e-05 1.1445424e-05 -2.7627618 0 221704 -2.7627618 -2.7627618 1.0335895e-05 1.1028959e-05 1.7907771e-05 2.0709564e-06 -2.7627618 0 Loop time of 0.959992 on 1 procs for 396 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7627610509 -2.76276177223 -2.76276177223 Force two-norm initial, final = 0.00171952 3.37699e-08 Force max component initial, final = 0.00134469 2.48481e-08 Final line search alpha, max atom move = 1 2.48481e-08 Iterations, force evaluations = 396 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91495 | 0.91495 | 0.91495 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 1.11 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.05 Other | | 0.03389 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221704 -2.7628564 -2.7628564 -0.19273039 0.25914064 0.19007002 -1.0274018 -2.7628564 0 221800 -2.762857 -2.762857 -0.003836402 -0.0075345496 -0.031588214 0.027613557 -2.762857 0 221900 -2.762857 -2.762857 -0.0025879576 -0.0042970151 -0.0043081316 0.00084127404 -2.762857 0 222000 -2.762857 -2.762857 -0.0014293803 -0.0017308354 -0.001288736 -0.0012685695 -2.762857 0 222057 -2.762857 -2.762857 -7.7676892e-06 1.395224e-05 1.7958757e-05 -5.5214064e-05 -2.762857 0 Loop time of 1.3847 on 1 procs for 353 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76285644867 -2.76285697053 -2.76285697053 Force two-norm initial, final = 0.00154119 1.07129e-07 Force max component initial, final = 0.00142556 7.66128e-08 Final line search alpha, max atom move = 0.5 3.83064e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01033 | 0.01033 | 0.01033 | 0.0 | 0.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.03 Other | | 0.07658 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222057 -2.7631769 -2.7631769 -1.237551 0.61327652 -0.68782096 -3.6381085 -2.7631769 0 222100 -2.7631834 -2.7631834 0.01907072 0.067925383 0.039128215 -0.04984144 -2.7631834 0 222200 -2.7631836 -2.7631836 -0.021932924 -0.0045886163 -0.017288573 -0.043921582 -2.7631836 0 222300 -2.7631836 -2.7631836 -0.013234155 -0.020908819 -0.024414239 0.0056205947 -2.7631836 0 222400 -2.7631836 -2.7631836 0.00018749608 -0.00034246686 9.5361539e-05 0.00080959355 -2.7631836 0 222485 -2.7631836 -2.7631836 1.8766138e-06 2.4790311e-05 8.2980197e-06 -2.7458489e-05 -2.7631836 0 Loop time of 1.07807 on 1 procs for 428 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76317694789 -2.76318356778 -2.76318356778 Force two-norm initial, final = 0.00537781 6.50115e-08 Force max component initial, final = 0.00504794 3.80994e-08 Final line search alpha, max atom move = 0.5 1.90497e-08 Iterations, force evaluations = 428 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 1.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.04 Other | | 0.05256 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222485 -2.7637191 -2.7637191 -2.2395838 0.78951858 -1.3915583 -6.1167118 -2.7637191 0 222500 -2.763735 -2.763735 0.40306083 2.294227 -0.96111944 -0.12392505 -2.763735 0 222600 -2.7637381 -2.7637381 0.097553674 0.11822132 0.18005564 -0.0056159351 -2.7637381 0 222700 -2.7637381 -2.7637381 0.024460935 0.01963496 0.026061325 0.027686522 -2.7637381 0 222800 -2.7637381 -2.7637381 0.012145224 0.00026875982 -0.0037084486 0.03987536 -2.7637381 0 222900 -2.7637381 -2.7637381 0.0060840086 -0.0069394378 0.018716227 0.0064752365 -2.7637381 0 223000 -2.7637381 -2.7637381 3.9179111e-05 3.0333342e-05 4.7986345e-05 3.9217647e-05 -2.7637381 0 223062 -2.7637381 -2.7637381 0.00019031137 0.0003266457 4.7921755e-05 0.00019636667 -2.7637381 0 Loop time of 2.01603 on 1 procs for 577 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7637190574 -2.76373812935 -2.76373812935 Force two-norm initial, final = 0.00905913 5.3528e-07 Force max component initial, final = 0.00848624 4.53097e-07 Final line search alpha, max atom move = 1 4.53097e-07 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.919 | 1.919 | 1.919 | 0.0 | 95.19 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 0.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.04 Other | | 0.07914 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223062 -2.7644813 -2.7644813 -2.8310888 1.4121366 -1.6384609 -8.2669422 -2.7644813 0 223100 -2.7645139 -2.7645139 -0.35064086 -0.98543918 -0.15464335 0.088159962 -2.7645139 0 223200 -2.7645167 -2.7645167 0.11481884 0.14034382 0.15553233 0.048580361 -2.7645167 0 223300 -2.7645168 -2.7645168 0.030892132 0.012939509 0.04477503 0.034961857 -2.7645168 0 223400 -2.7645168 -2.7645168 -0.0097811148 -0.023957326 0.0086210566 -0.014007076 -2.7645168 0 223500 -2.7645168 -2.7645168 0.0017416346 0.0046278161 -0.0024472522 0.0030443398 -2.7645168 0 223600 -2.7645168 -2.7645168 -2.0834433e-05 -0.00053930878 -0.0007902807 0.0012670862 -2.7645168 0 223700 -2.7645168 -2.7645168 -0.00023458139 -0.00077442366 0.00017026637 -9.958689e-05 -2.7645168 0 223745 -2.7645168 -2.7645168 -4.3510741e-05 5.5943026e-06 -0.00022803378 9.190725e-05 -2.7645168 0 Loop time of 1.70501 on 1 procs for 683 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76448126519 -2.76451682828 -2.76451682828 Force two-norm initial, final = 0.0122454 3.498e-07 Force max component initial, final = 0.0114675 3.16257e-07 Final line search alpha, max atom move = 1 3.16257e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6247 | 1.6247 | 1.6247 | 0.0 | 95.29 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.05 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.10 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.05 Other | | 0.05973 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 223745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223745 -2.7654513 -2.7654513 -2.9721744 2.5283626 -1.8243871 -9.6204988 -2.7654513 0 223800 -2.7654987 -2.7654987 -0.479036 -0.49079272 -0.18702978 -0.75928549 -2.7654987 0 223900 -2.7655023 -2.7655023 0.37944562 0.37548842 0.15592106 0.60692738 -2.7655023 0 224000 -2.7655029 -2.7655029 -0.079717089 -0.10728223 -0.051167879 -0.080701161 -2.7655029 0 224100 -2.765503 -2.765503 0.02209136 0.023418078 0.021706416 0.021149586 -2.765503 0 224200 -2.765503 -2.765503 0.0092836489 -0.0092780756 0.0049257448 0.032203278 -2.765503 0 224300 -2.765503 -2.765503 -0.00038171515 -0.00035083284 -0.00055545508 -0.00023885751 -2.765503 0 224400 -2.765503 -2.765503 3.0628313e-05 6.8360716e-05 5.4648185e-05 -3.1123963e-05 -2.765503 0 224470 -2.765503 -2.765503 4.4160223e-06 4.4434905e-06 5.0257412e-06 3.7788352e-06 -2.765503 0 Loop time of 2.48898 on 1 procs for 725 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76545130737 -2.76550299032 -2.76550299032 Force two-norm initial, final = 0.014513 1.58959e-08 Force max component initial, final = 0.0133422 6.96861e-09 Final line search alpha, max atom move = 0.5 3.4843e-09 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3798 | 2.3798 | 2.3798 | 0.0 | 95.61 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.08 Comm | 0.02137 | 0.02137 | 0.02137 | 0.0 | 0.86 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.04 Other | | 0.08473 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224470 -2.7665775 -2.7665775 -3.627981 2.2501111 -2.0846571 -11.049397 -2.7665775 0 224500 -2.766641 -2.766641 -0.44073143 0.63383399 -2.1879634 0.23193511 -2.766641 0 224600 -2.7666499 -2.7666499 0.04157441 0.36079643 0.063813761 -0.29988697 -2.7666499 0 224700 -2.7666502 -2.7666502 0.0033055473 0.05487051 -0.043210273 -0.0017435946 -2.7666502 0 224800 -2.7666502 -2.7666502 0.010927924 0.024989032 -0.0068409245 0.014635665 -2.7666502 0 224900 -2.7666502 -2.7666502 -0.005085839 -0.010157182 -0.0079776182 0.002877283 -2.7666502 0 225000 -2.7666502 -2.7666502 -0.0024322425 -0.005551758 -0.0028660295 0.0011210601 -2.7666502 0 225100 -2.7666502 -2.7666502 -0.001052315 -0.0019370824 -0.0012142122 -5.6505383e-06 -2.7666502 0 225180 -2.7666502 -2.7666502 -3.3121811e-07 -3.8773124e-07 -1.5782215e-06 9.7229837e-07 -2.7666502 0 Loop time of 1.95763 on 1 procs for 710 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76657752125 -2.76665024874 -2.76665024874 Force two-norm initial, final = 0.0164685 1.36451e-07 Force max component initial, final = 0.0153203 2.90868e-08 Final line search alpha, max atom move = 0.5 1.45434e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8251 | 1.8251 | 1.8251 | 0.0 | 93.23 Neigh | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.08 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 1.09 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.1085 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225180 -2.7678064 -2.7678064 -3.8523427 2.6057707 -2.4893226 -11.673476 -2.7678064 0 225200 -2.7678722 -2.7678722 -1.0389705 -0.75056141 -2.8976555 0.53130534 -2.7678722 0 225300 -2.7678838 -2.7678838 -0.063961895 0.046164003 -0.29942831 0.061378624 -2.7678838 0 225400 -2.7678844 -2.7678844 -0.0061058173 0.010166663 0.0043490618 -0.032833177 -2.7678844 0 225500 -2.7678844 -2.7678844 0.020108188 0.030295667 0.011405801 0.018623095 -2.7678844 0 225600 -2.7678844 -2.7678844 -0.012055938 -0.0057163021 -0.027835822 -0.0026156899 -2.7678844 0 225700 -2.7678844 -2.7678844 -0.0087218619 -0.013033359 -0.0063453493 -0.0067868778 -2.7678844 0 225800 -2.7678844 -2.7678844 0.00011997987 0.00017552359 -0.00012842786 0.00031284388 -2.7678844 0 225884 -2.7678844 -2.7678844 2.5915741e-06 -1.1090595e-05 1.044311e-05 8.4222074e-06 -2.7678844 0 Loop time of 2.36552 on 1 procs for 704 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76780636182 -2.76788442247 -2.76788442247 Force two-norm initial, final = 0.0175353 3.03111e-08 Force max component initial, final = 0.0161804 1.5366e-08 Final line search alpha, max atom move = 0.5 7.68299e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2725 | 2.2725 | 2.2725 | 0.0 | 96.07 Neigh | 0.0028799 | 0.0028799 | 0.0028799 | 0.0 | 0.12 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.89 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.06795 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225884 -2.7689756 -2.7689756 -4.1066653 2.3596723 -3.2387017 -11.440967 -2.7689756 0 225900 -2.7690358 -2.7690358 -2.0238606 -1.8399564 -2.0647422 -2.1668833 -2.7690358 0 226000 -2.769047 -2.769047 -0.55278406 -0.27621183 -0.73205867 -0.65008167 -2.769047 0 226100 -2.7690486 -2.7690486 0.066208533 -0.035534581 0.26078911 -0.02662893 -2.7690486 0 226200 -2.7690487 -2.7690487 0.044242565 0.013457028 0.056167924 0.063102744 -2.7690487 0 226300 -2.7690487 -2.7690487 -0.011803491 -0.012376586 -0.024169049 0.0011351607 -2.7690487 0 226400 -2.7690487 -2.7690487 -0.0058544411 -0.006182759 0.0070181931 -0.018398757 -2.7690487 0 226500 -2.7690487 -2.7690487 0.0013243581 0.0015512264 0.0013782094 0.0010436384 -2.7690487 0 226600 -2.7690487 -2.7690487 -0.00039254961 -0.0011482318 0.0004026256 -0.00043204259 -2.7690487 0 226700 -2.7690487 -2.7690487 -0.00014509155 -0.00014941968 -9.3942089e-05 -0.00019191288 -2.7690487 0 226735 -2.7690487 -2.7690487 3.9410163e-05 6.0264069e-05 3.5120536e-05 2.2845886e-05 -2.7690487 0 Loop time of 2.56149 on 1 procs for 851 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76897561736 -2.76904874314 -2.76904874314 Force two-norm initial, final = 0.0173567 1.04055e-07 Force max component initial, final = 0.0158535 8.34693e-08 Final line search alpha, max atom move = 1 8.34693e-08 Iterations, force evaluations = 851 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3745 | 2.3745 | 2.3745 | 0.0 | 92.70 Neigh | 0.0022933 | 0.0022933 | 0.0022933 | 0.0 | 0.09 Comm | 0.040882 | 0.040882 | 0.040882 | 0.0 | 1.60 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 0.06 Other | | 0.1421 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 226735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226735 -2.7698962 -2.7698962 -2.9987395 3.0842903 -3.3378272 -8.7426816 -2.7698962 0 226800 -2.7699371 -2.7699371 -0.42718812 -0.86181809 -0.33899205 -0.080754206 -2.7699371 0 226900 -2.7699392 -2.7699392 0.007790915 -0.047256157 -0.28362019 0.35424909 -2.7699392 0 227000 -2.7699394 -2.7699394 0.04280015 0.016606458 0.072330868 0.039463124 -2.7699394 0 227100 -2.7699394 -2.7699394 -0.0090133149 0.017738767 -0.032117266 -0.012661445 -2.7699394 0 227200 -2.7699394 -2.7699394 0.027854419 0.051273513 0.0026322868 0.029657456 -2.7699394 0 227300 -2.7699394 -2.7699394 -0.0046607231 -0.0055099842 -0.0058622462 -0.0026099389 -2.7699394 0 227400 -2.7699394 -2.7699394 0.00070980153 0.00020435098 0.0011833452 0.00074170845 -2.7699394 0 227448 -2.7699394 -2.7699394 -5.7916527e-06 0.00011573187 -8.0866301e-05 -5.2240523e-05 -2.7699394 0 Loop time of 1.56965 on 1 procs for 713 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76989624714 -2.76993942432 -2.76993942432 Force two-norm initial, final = 0.0140597 2.3164e-07 Force max component initial, final = 0.012111 1.60256e-07 Final line search alpha, max atom move = 0.5 8.0128e-08 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 94.58 Neigh | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.11 Comm | 0.019759 | 0.019759 | 0.019759 | 0.0 | 1.26 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.05 Other | | 0.06275 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227448 -2.7702997 -2.7702997 -1.5824484 3.1256153 -3.6346611 -4.2382993 -2.7702997 0 227500 -2.7703091 -2.7703091 -0.33531861 -0.11699736 -0.24498849 -0.64396997 -2.7703091 0 227600 -2.7703093 -2.7703093 -0.032243517 -0.03583837 0.0014910211 -0.062383203 -2.7703093 0 227700 -2.7703093 -2.7703093 -0.0071214227 0.00068821072 -0.00386601 -0.018186469 -2.7703093 0 227790 -2.7703093 -2.7703093 0.00031310599 0.00060842841 0.00033787155 -6.9819804e-06 -2.7703093 0 Loop time of 0.736568 on 1 procs for 342 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 = -2.77029973835 -2.77030933189 -2.77030933189 Force two-norm initial, final = 0.00898934 1.23644e-06 Force max component initial, final = 0.00586999 8.42424e-07 Final line search alpha, max atom move = 1 8.42424e-07 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69706 | 0.69706 | 0.69706 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096622 | 0.0096622 | 0.0096622 | 0.0 | 1.31 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.06 Other | | 0.02934 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227790 -2.7699547 -2.7699547 1.3112185 3.1748536 -2.6510814 3.4098831 -2.7699547 0 227800 -2.7699598 -2.7699598 0.037767896 0.46531167 0.014049842 -0.36605782 -2.7699598 0 227900 -2.769961 -2.769961 -0.044146681 -0.14711946 -0.01345607 0.028135491 -2.769961 0 228000 -2.7699611 -2.7699611 0.028527678 0.057997212 0.01993256 0.0076532636 -2.7699611 0 228100 -2.7699611 -2.7699611 -0.011182117 -0.016034303 -0.007811122 -0.0097009251 -2.7699611 0 228200 -2.7699611 -2.7699611 0.0025187982 -0.0032547911 0.0022026821 0.0086085037 -2.7699611 0 228300 -2.7699611 -2.7699611 0.00063048791 -0.00011731518 0.0012232127 0.00078556625 -2.7699611 0 228400 -2.7699611 -2.7699611 -4.4059029e-05 -2.7602979e-05 -3.8540075e-05 -6.6034032e-05 -2.7699611 0 228461 -2.7699611 -2.7699611 4.4715308e-06 -9.3711121e-05 3.8661736e-05 6.8463978e-05 -2.7699611 0 Loop time of 1.62232 on 1 procs for 671 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76995469267 -2.7699611333 -2.7699611333 Force two-norm initial, final = 0.00754069 1.69633e-07 Force max component initial, final = 0.00472216 1.29771e-07 Final line search alpha, max atom move = 1 1.29771e-07 Iterations, force evaluations = 671 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5397 | 1.5397 | 1.5397 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 1.14 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.04 Other | | 0.0632 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228461 -2.7688377 -2.7688377 4.0769286 2.8386726 -2.0045798 11.396693 -2.7688377 0 228500 -2.7688998 -2.7688998 0.67189775 0.27198242 1.0347545 0.70895631 -2.7688998 0 228600 -2.7689014 -2.7689014 0.035948614 -0.0038000677 0.12664693 -0.015001021 -2.7689014 0 228700 -2.7689016 -2.7689016 0.10272614 0.12473468 0.14980638 0.033637353 -2.7689016 0 228800 -2.7689016 -2.7689016 0.042694756 0.045630379 0.047041828 0.035412061 -2.7689016 0 228900 -2.7689017 -2.7689017 -0.004252408 -6.7763962e-06 -0.0055437536 -0.0072066939 -2.7689017 0 229000 -2.7689017 -2.7689017 -4.1544849e-05 -0.00015451928 -0.00048178227 0.00051166701 -2.7689017 0 229100 -2.7689017 -2.7689017 6.5262939e-06 7.5850911e-06 7.8611385e-06 4.132652e-06 -2.7689017 0 229166 -2.7689017 -2.7689017 -1.5748807e-08 -1.1901809e-07 1.6807133e-07 -9.6299662e-08 -2.7689017 0 Loop time of 1.6371 on 1 procs for 705 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76883771708 -2.76890169577 -2.76890169577 Force two-norm initial, final = 0.0170875 3.49467e-10 Force max component initial, final = 0.0157839 2.3285e-10 Final line search alpha, max atom move = 0.5 1.16425e-10 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5368 | 1.5368 | 1.5368 | 0.0 | 93.87 Neigh | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.10 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 1.19 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.0783 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229166 -2.7671325 -2.7671325 6.2203441 1.534935 -1.1255543 18.251652 -2.7671325 0 229200 -2.7672797 -2.7672797 -0.082941057 -0.008393342 -0.093630144 -0.14679969 -2.7672797 0 229300 -2.7672866 -2.7672866 -0.31032278 -0.44371466 -0.23586232 -0.25139134 -2.7672866 0 229400 -2.7672869 -2.7672869 -0.0016714916 0.025536463 0.00082100372 -0.031371941 -2.7672869 0 229500 -2.7672869 -2.7672869 0.047964205 0.045708219 0.0033868035 0.094797593 -2.7672869 0 229600 -2.7672869 -2.7672869 -0.00044946966 0.00022274195 0.00021104068 -0.0017821916 -2.7672869 0 229697 -2.7672869 -2.7672869 -1.6435932e-05 -2.696447e-05 -3.2232317e-05 9.8889925e-06 -2.7672869 0 Loop time of 1.36837 on 1 procs for 531 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76713251435 -2.76728692795 -2.76728692795 Force two-norm initial, final = 0.0263787 1.06561e-07 Force max component initial, final = 0.0252842 4.46698e-08 Final line search alpha, max atom move = 1 4.46698e-08 Iterations, force evaluations = 531 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2858 | 1.2858 | 1.2858 | 0.0 | 93.97 Neigh | 0.002403 | 0.002403 | 0.002403 | 0.0 | 0.18 Comm | 0.014458 | 0.014458 | 0.014458 | 0.0 | 1.06 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.05 Other | | 0.06489 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 229697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229697 -2.7651399 -2.7651399 7.7920742 1.0399646 -0.39070782 22.726966 -2.7651399 0 229700 -2.7651679 -2.7651679 9.6737372 4.493125 3.8891905 20.638896 -2.7651679 0 229800 -2.7653679 -2.7653679 -0.27842082 0.013872439 -0.32860526 -0.52052965 -2.7653679 0 229900 -2.765368 -2.765368 -0.0067688791 -0.034830786 0.0082166815 0.0063074667 -2.765368 0 229961 -2.765368 -2.765368 0.00033712842 0.00061932179 0.00035840991 3.3653544e-05 -2.765368 0 Loop time of 0.539787 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76513994881 -2.76536797838 -2.76536797838 Force two-norm initial, final = 0.0327006 1.21165e-06 Force max component initial, final = 0.0314961 8.58805e-07 Final line search alpha, max atom move = 1 8.58805e-07 Iterations, force evaluations = 264 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50602 | 0.50602 | 0.50602 | 0.0 | 93.74 Neigh | 0.0045421 | 0.0045421 | 0.0045421 | 0.0 | 0.84 Comm | 0.0072417 | 0.0072417 | 0.0072417 | 0.0 | 1.34 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.04 Other | | 0.02169 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 229961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229961 -2.7631271 -2.7631271 8.39388 0.61677292 0.091185521 24.473682 -2.7631271 0 230000 -2.7633629 -2.7633629 1.0104494 1.2638211 0.99800078 0.76952621 -2.7633629 0 230100 -2.7633819 -2.7633819 -0.44940438 0.18732722 -1.4007569 -0.13478342 -2.7633819 0 230200 -2.7633842 -2.7633842 -0.091730447 -0.14486038 -0.046749225 -0.083581733 -2.7633842 0 230300 -2.7633844 -2.7633844 0.009512554 -0.022781697 0.042552444 0.008766915 -2.7633844 0 230400 -2.7633844 -2.7633844 -0.00081556262 -0.022776188 0.017411615 0.0029178854 -2.7633844 0 230500 -2.7633844 -2.7633844 0.0028813866 0.017358829 -0.0094544739 0.00073980528 -2.7633844 0 230600 -2.7633844 -2.7633844 -0.0022928792 -0.0073593634 0.0034867526 -0.0030060269 -2.7633844 0 230700 -2.7633844 -2.7633844 -2.0241333e-05 -3.6477188e-05 0.00016548796 -0.00018973477 -2.7633844 0 230747 -2.7633844 -2.7633844 1.3020673e-05 0.00020180034 -1.2016461e-05 -0.00015072186 -2.7633844 0 Loop time of 1.91033 on 1 procs for 786 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76312707306 -2.76338441004 -2.76338441004 Force two-norm initial, final = 0.0351656 3.58719e-07 Force max component initial, final = 0.0339336 2.79988e-07 Final line search alpha, max atom move = 1 2.79988e-07 Iterations, force evaluations = 786 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7927 | 1.7927 | 1.7927 | 0.0 | 93.84 Neigh | 0.0026913 | 0.0026913 | 0.0026913 | 0.0 | 0.14 Comm | 0.034094 | 0.034094 | 0.034094 | 0.0 | 1.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.05 Other | | 0.07975 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 230747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230747 -2.7612511 -2.7612511 8.1039615 -0.0073528076 0.29632042 24.022917 -2.7612511 0 230800 -2.7614887 -2.7614887 0.067414489 0.75462986 0.72989278 -1.2822792 -2.7614887 0 230900 -2.7614934 -2.7614934 -0.028290433 -0.17478674 -0.016576826 0.10649227 -2.7614934 0 231000 -2.7614935 -2.7614935 -0.0026488093 0.02336743 0.0004727427 -0.031786601 -2.7614935 0 231100 -2.7614935 -2.7614935 0.0020527172 -0.069321955 0.038379681 0.037100425 -2.7614935 0 231200 -2.7614935 -2.7614935 0.0067229409 0.0024011913 0.0034400938 0.014327538 -2.7614935 0 231300 -2.7614935 -2.7614935 -0.00096922035 -0.00062132494 -0.00049076041 -0.0017955757 -2.7614935 0 231400 -2.7614935 -2.7614935 0.00032262192 0.00036559101 0.00017833225 0.0004239425 -2.7614935 0 231458 -2.7614935 -2.7614935 3.6666456e-06 2.1989027e-05 2.2404985e-05 -3.3394076e-05 -2.7614935 0 Loop time of 1.78517 on 1 procs for 711 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76125109155 -2.76149354245 -2.76149354245 Force two-norm initial, final = 0.0344924 1.31218e-07 Force max component initial, final = 0.0333273 4.63263e-08 Final line search alpha, max atom move = 0.5 2.31631e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6684 | 1.6684 | 1.6684 | 0.0 | 93.46 Neigh | 0.0029469 | 0.0029469 | 0.0029469 | 0.0 | 0.17 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 1.08 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.05 Other | | 0.09351 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 231458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231458 -2.7595797 -2.7595797 7.4014855 -1.0094726 0.59382965 22.620099 -2.7595797 0 231500 -2.7597814 -2.7597814 0.22408638 -0.59297855 1.2810586 -0.015820896 -2.7597814 0 231600 -2.7597884 -2.7597884 -0.14761418 0.22792079 -0.3407562 -0.33000714 -2.7597884 0 231700 -2.7597889 -2.7597889 0.10269709 0.0040890039 0.18591637 0.11808589 -2.7597889 0 231800 -2.759789 -2.759789 0.012339038 0.030043663 0.018675243 -0.011701792 -2.759789 0 231900 -2.759789 -2.759789 0.004563269 0.0050156143 0.0092765265 -0.00060233378 -2.759789 0 232000 -2.759789 -2.759789 -0.0024935961 -0.0033356937 -0.0022506835 -0.001894411 -2.759789 0 232100 -2.759789 -2.759789 5.1513844e-05 -1.6975398e-05 3.0686235e-05 0.0001408307 -2.759789 0 232172 -2.759789 -2.759789 1.980501e-09 -3.5653625e-08 -2.9659338e-07 3.3818851e-07 -2.759789 0 Loop time of 1.73377 on 1 procs for 714 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75957973982 -2.75978900609 -2.75978900609 Force two-norm initial, final = 0.0324681 3.0325e-09 Force max component initial, final = 0.0313985 5.53435e-10 Final line search alpha, max atom move = 0.5 2.76718e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 94.56 Neigh | 0.0076165 | 0.0076165 | 0.0076165 | 0.0 | 0.44 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 1.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.06471 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 232172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232172 -2.7581468 -2.7581468 6.3090547 -1.1081999 0.39245026 19.642914 -2.7581468 0 232200 -2.7582997 -2.7582997 -0.042440278 1.062129 -0.22768506 -0.96176479 -2.7582997 0 232300 -2.7583083 -2.7583083 0.025115587 -0.11443284 0.01489355 0.17488605 -2.7583083 0 232400 -2.7583084 -2.7583084 0.045248332 0.073018662 0.094909794 -0.03218346 -2.7583084 0 232500 -2.7583084 -2.7583084 0.00047296176 0.0025485217 -0.0024539373 0.0013243009 -2.7583084 0 232527 -2.7583084 -2.7583084 3.1197873e-07 -1.3577521e-06 3.589651e-06 -1.2959627e-06 -2.7583084 0 Loop time of 0.826165 on 1 procs for 355 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75814677116 -2.75830837961 -2.75830837961 Force two-norm initial, final = 0.0282274 2.39917e-07 Force max component initial, final = 0.0272803 4.22896e-08 Final line search alpha, max atom move = 0.5 2.11448e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78312 | 0.78312 | 0.78312 | 0.0 | 94.79 Neigh | 0.0027795 | 0.0027795 | 0.0027795 | 0.0 | 0.34 Comm | 0.0097201 | 0.0097201 | 0.0097201 | 0.0 | 1.18 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.05 Other | | 0.03004 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 232527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232527 -2.7569323 -2.7569323 5.3529263 -1.152142 0.36951307 16.841408 -2.7569323 0 232600 -2.7570498 -2.7570498 0.51206341 1.9195078 -0.99656005 0.61324247 -2.7570498 0 232700 -2.7570517 -2.7570517 0.088061478 -0.087458018 0.18936573 0.16227672 -2.7570517 0 232800 -2.7570518 -2.7570518 -0.0064221141 -0.048983202 -0.021368455 0.051085315 -2.7570518 0 232900 -2.7570518 -2.7570518 0.00045525344 0.0023294517 -0.0013432407 0.00037954932 -2.7570518 0 233000 -2.7570518 -2.7570518 -0.00023903276 -0.00020536938 -0.00056229304 5.0564144e-05 -2.7570518 0 233100 -2.7570518 -2.7570518 2.3540557e-05 -5.483796e-06 4.4775097e-05 3.1330371e-05 -2.7570518 0 233200 -2.7570518 -2.7570518 4.0834874e-07 3.3904891e-07 4.997254e-07 3.862719e-07 -2.7570518 0 233205 -2.7570518 -2.7570518 -1.290213e-06 -2.9604073e-06 -5.0760108e-09 -9.0515556e-07 -2.7570518 0 Loop time of 1.50998 on 1 procs for 678 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 = -2.75693229126 -2.75705180148 -2.75705180148 Force two-norm initial, final = 0.0242121 4.32538e-09 Force max component initial, final = 0.0234005 4.11527e-09 Final line search alpha, max atom move = 1 4.11527e-09 Iterations, force evaluations = 678 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4283 | 1.4283 | 1.4283 | 0.0 | 94.59 Neigh | 0.0025551 | 0.0025551 | 0.0025551 | 0.0 | 0.17 Comm | 0.019075 | 0.019075 | 0.019075 | 0.0 | 1.26 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.05904 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 233205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233205 -2.7559416 -2.7559416 4.0273485 -1.3899239 0.088832346 13.383137 -2.7559416 0 233300 -2.7560192 -2.7560192 -0.56118073 -0.72253328 -0.81110382 -0.14990508 -2.7560192 0 233400 -2.7560206 -2.7560206 -0.05070373 -0.12196493 -0.10068381 0.070537553 -2.7560206 0 233500 -2.7560206 -2.7560206 0.0012232488 -0.0080550434 -0.011888442 0.023613232 -2.7560206 0 233600 -2.7560206 -2.7560206 0.0026786456 0.0062685852 0.0026651924 -0.00089784083 -2.7560206 0 233700 -2.7560206 -2.7560206 -3.3835376e-06 -0.00015295875 0.00015137921 -8.5710707e-06 -2.7560206 0 233800 -2.7560206 -2.7560206 -0.0002336534 -0.0002960803 -0.00030223497 -0.00010264493 -2.7560206 0 233900 -2.7560206 -2.7560206 3.6444092e-05 3.3763427e-05 4.3113403e-05 3.2455447e-05 -2.7560206 0 233916 -2.7560206 -2.7560206 4.2475378e-08 4.24416e-06 -9.3411202e-06 5.2243863e-06 -2.7560206 0 Loop time of 1.67559 on 1 procs for 711 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75594156531 -2.75602062113 -2.75602062113 Force two-norm initial, final = 0.0193216 1.80306e-08 Force max component initial, final = 0.018603 1.29883e-08 Final line search alpha, max atom move = 0.5 6.49415e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5916 | 1.5916 | 1.5916 | 0.0 | 94.99 Neigh | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.12 Comm | 0.019339 | 0.019339 | 0.019339 | 0.0 | 1.15 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.05 Other | | 0.06158 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 233916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233916 -2.7551598 -2.7551598 3.4461486 -0.9369881 0.2481172 11.027317 -2.7551598 0 234000 -2.7552115 -2.7552115 -0.29690263 -0.37888254 -0.09753527 -0.41429008 -2.7552115 0 234100 -2.7552122 -2.7552122 0.023437217 0.032572824 0.022219487 0.015519341 -2.7552122 0 234200 -2.7552122 -2.7552122 -0.0037954643 -0.0024180111 -0.012016119 0.0030477373 -2.7552122 0 234300 -2.7552122 -2.7552122 -0.0011888778 -0.0028678525 0.00017256845 -0.00087134926 -2.7552122 0 234400 -2.7552122 -2.7552122 -0.0024381531 -0.0063538538 0.0019434945 -0.0029040999 -2.7552122 0 234500 -2.7552122 -2.7552122 -5.5097233e-06 -1.1046926e-05 1.1088212e-07 -5.5931257e-06 -2.7552122 0 234600 -2.7552122 -2.7552122 -1.7505769e-06 1.0660991e-06 -4.4991553e-06 -1.8186747e-06 -2.7552122 0 234620 -2.7552122 -2.7552122 1.1398078e-07 -1.6264125e-07 2.830125e-07 2.2157108e-07 -2.7552122 0 Loop time of 2.06803 on 1 procs for 704 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7551598268 -2.75521218402 -2.75521218402 Force two-norm initial, final = 0.0158675 1.81696e-09 Force max component initial, final = 0.0153333 3.93626e-10 Final line search alpha, max atom move = 0.5 1.96813e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9563 | 1.9563 | 1.9563 | 0.0 | 94.60 Neigh | 0.014111 | 0.014111 | 0.014111 | 0.0 | 0.68 Comm | 0.02032 | 0.02032 | 0.02032 | 0.0 | 0.98 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04 Other | | 0.07619 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234620 -2.7545828 -2.7545828 2.5444074 -0.73449979 0.1832305 8.1844916 -2.7545828 0 234700 -2.7546106 -2.7546106 0.18983225 -0.37679582 0.56695097 0.3793416 -2.7546106 0 234800 -2.754612 -2.754612 0.097033131 -6.8340831e-06 0.09981372 0.19129251 -2.754612 0 234900 -2.7546121 -2.7546121 -0.013512761 0.011365823 -0.036222807 -0.015681299 -2.7546121 0 235000 -2.7546121 -2.7546121 -0.0088084346 -0.0081858734 -0.008469697 -0.0097697333 -2.7546121 0 235100 -2.7546121 -2.7546121 0.005943403 0.0049690024 0.0048796552 0.0079815513 -2.7546121 0 235160 -2.7546121 -2.7546121 4.2250547e-06 2.5765684e-06 2.5906541e-06 7.5079416e-06 -2.7546121 0 Loop time of 1.68335 on 1 procs for 540 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75458284732 -2.75461210845 -2.75461210845 Force two-norm initial, final = 0.01178 1.62203e-08 Force max component initial, final = 0.0113836 1.04427e-08 Final line search alpha, max atom move = 1 1.04427e-08 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5904 | 1.5904 | 1.5904 | 0.0 | 94.48 Neigh | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 0.11 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 1.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.04 Other | | 0.05993 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235160 -2.7541994 -2.7541994 1.6821793 -0.50127964 0.11760529 5.4302124 -2.7541994 0 235200 -2.7542119 -2.7542119 0.029679092 0.047012339 0.015134818 0.026890118 -2.7542119 0 235300 -2.7542125 -2.7542125 -0.0086680015 -0.027310095 -0.038759743 0.040065834 -2.7542125 0 235400 -2.7542125 -2.7542125 0.0017291256 -0.00086496677 -0.00074860308 0.0068009465 -2.7542125 0 235500 -2.7542125 -2.7542125 0.0047599774 0.0023893835 0.0034726839 0.0084178648 -2.7542125 0 235600 -2.7542125 -2.7542125 5.2140362e-05 3.6677167e-05 -2.4203171e-05 0.00014394709 -2.7542125 0 235681 -2.7542125 -2.7542125 -6.6508848e-05 -8.6390043e-05 -3.7648782e-05 -7.5487717e-05 -2.7542125 0 Loop time of 1.99483 on 1 procs for 521 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75419938959 -2.75421247649 -2.75421247649 Force two-norm initial, final = 0.00781675 1.69532e-07 Force max component initial, final = 0.00755438 1.20202e-07 Final line search alpha, max atom move = 1 1.20202e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8702 | 1.8702 | 1.8702 | 0.0 | 93.75 Neigh | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.06 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 0.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.03 Other | | 0.1076 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 235681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235681 -2.754004 -2.754004 0.85532029 -0.25332327 0.0529227 2.7663614 -2.754004 0 235700 -2.754007 -2.754007 0.0053051811 0.11833165 -0.11179661 0.0093805049 -2.754007 0 235800 -2.7540074 -2.7540074 -0.046879582 -0.046685653 -0.0018789887 -0.092074105 -2.7540074 0 235900 -2.7540074 -2.7540074 0.0026254965 0.0036738081 -0.00043406425 0.0046367456 -2.7540074 0 236000 -2.7540074 -2.7540074 0.00071343089 0.0011625566 0.00077925242 0.00019848367 -2.7540074 0 236046 -2.7540074 -2.7540074 3.3755985e-06 -1.0617238e-06 9.3099227e-06 1.8785965e-06 -2.7540074 0 Loop time of 0.916957 on 1 procs for 365 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7540039589 -2.75400741436 -2.75400741436 Force two-norm initial, final = 0.00398158 2.42153e-08 Force max component initial, final = 0.00384905 1.29545e-08 Final line search alpha, max atom move = 0.5 6.47725e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87346 | 0.87346 | 0.87346 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 1.11 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.03275 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236046 -2.7539937 -2.7539937 0.05747298 -0.0028416142 -0.010058379 0.18531893 -2.7539937 0 236100 -2.7539937 -2.7539937 0.0015080835 -0.00055387024 0.0048480527 0.00023006817 -2.7539937 0 236200 -2.7539937 -2.7539937 -5.6738365e-05 -0.00026665523 0.00012061387 -2.4173728e-05 -2.7539937 0 236300 -2.7539937 -2.7539937 3.3819322e-05 4.916081e-05 1.913038e-05 3.3166776e-05 -2.7539937 0 236382 -2.7539937 -2.7539937 -9.8537276e-06 -2.6410846e-05 -6.8159705e-06 3.6656336e-06 -2.7539937 0 Loop time of 1.25051 on 1 procs for 336 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75399370827 -2.75399372422 -2.75399372422 Force two-norm initial, final = 0.000266159 3.856e-08 Force max component initial, final = 0.000257868 3.67504e-08 Final line search alpha, max atom move = 1 3.67504e-08 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008111 | 0.008111 | 0.008111 | 0.0 | 0.65 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.03 Other | | 0.1106 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 236382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236382 -2.7541686 -2.7541686 -0.71896239 0.23947555 -0.071340464 -2.3250223 -2.7541686 0 236400 -2.7541708 -2.7541708 -0.061578232 -0.07338899 -0.030389531 -0.080956176 -2.7541708 0 236500 -2.7541711 -2.7541711 0.0015682285 0.0022478695 -0.00048103527 0.0029378512 -2.7541711 0 236600 -2.7541711 -2.7541711 -3.210414e-05 -5.0009839e-05 0.00016412521 -0.00021042779 -2.7541711 0 236700 -2.7541711 -2.7541711 -1.2859155e-06 -2.9718098e-06 -3.8744315e-06 2.9884948e-06 -2.7541711 0 236738 -2.7541711 -2.7541711 -1.7104255e-08 -5.443113e-08 5.4671013e-09 -2.3487355e-09 -2.7541711 0 Loop time of 0.804552 on 1 procs for 356 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75416861701 -2.75417114388 -2.75417114388 Force two-norm initial, final = 0.0033504 1.62111e-09 Force max component initial, final = 0.00323524 4.192e-10 Final line search alpha, max atom move = 0.5 2.096e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7661 | 0.7661 | 0.7661 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009063 | 0.009063 | 0.009063 | 0.0 | 1.13 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.04 Other | | 0.02901 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236738 -2.7545315 -2.7545315 -1.4809885 0.46432748 -0.13073874 -4.7765541 -2.7545315 0 236800 -2.7545422 -2.7545422 0.14840027 0.033471507 0.047376691 0.3643526 -2.7545422 0 236900 -2.7545424 -2.7545424 0.0018236526 0.0088691234 0.0099061757 -0.013304341 -2.7545424 0 237000 -2.7545424 -2.7545424 -0.0025015838 -0.003288274 -0.0035158665 -0.00070061086 -2.7545424 0 237100 -2.7545424 -2.7545424 0.00040503675 0.00012368481 0.00061213144 0.00047929401 -2.7545424 0 237138 -2.7545424 -2.7545424 -6.9530712e-06 1.2720027e-05 -3.2344638e-05 -1.2346028e-06 -2.7545424 0 Loop time of 0.819578 on 1 procs for 400 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 = -2.7545314841 -2.75454236132 -2.75454236132 Force two-norm initial, final = 0.00687911 6.67616e-08 Force max component initial, final = 0.00664609 4.49988e-08 Final line search alpha, max atom move = 0.5 2.24994e-08 Iterations, force evaluations = 400 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77555 | 0.77555 | 0.77555 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010465 | 0.010465 | 0.010465 | 0.0 | 1.28 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.05 Other | | 0.03309 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 237138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237138 -2.7550877 -2.7550877 -2.2346011 0.66212383 -0.18787869 -7.1780483 -2.7550877 0 237200 -2.755112 -2.755112 -0.52477609 -0.69988346 0.13899352 -1.0134383 -2.755112 0 237300 -2.7551128 -2.7551128 -0.06042949 -0.12505396 -0.11649566 0.060261152 -2.7551128 0 237400 -2.7551128 -2.7551128 -0.0056248648 0.010183896 -0.011410492 -0.015647999 -2.7551128 0 237500 -2.7551128 -2.7551128 7.3665779e-05 -0.00022413296 0.00045923023 -1.4099931e-05 -2.7551128 0 237600 -2.7551128 -2.7551128 -0.0032473389 -0.0035434553 -0.0040140442 -0.0021845172 -2.7551128 0 237700 -2.7551128 -2.7551128 0.00010823197 0.00032604652 -0.00012692412 0.00012557352 -2.7551128 0 237800 -2.7551128 -2.7551128 -4.2431049e-07 2.643896e-06 8.1223342e-06 -1.2039162e-05 -2.7551128 0 237844 -2.7551128 -2.7551128 -9.5940431e-09 -1.842394e-09 -7.7580093e-08 5.0640357e-08 -2.7551128 0 Loop time of 1.91893 on 1 procs for 706 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75508772875 -2.7551127921 -2.7551127921 Force two-norm initial, final = 0.0103335 9.3656e-09 Force max component initial, final = 0.00998619 1.82913e-09 Final line search alpha, max atom move = 0.5 9.14567e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7815 | 1.7815 | 1.7815 | 0.0 | 92.84 Neigh | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Comm | 0.020873 | 0.020873 | 0.020873 | 0.0 | 1.09 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.1146 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 237844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237844 -2.7558449 -2.7558449 -2.9834707 0.82228105 -0.24142604 -9.5312672 -2.7558449 0 237900 -2.7558878 -2.7558878 -0.01113096 -0.19131962 0.17754946 -0.019622715 -2.7558878 0 238000 -2.75589 -2.75589 -0.068829412 -0.047689247 -0.059521202 -0.099277787 -2.75589 0 238100 -2.75589 -2.75589 -0.019284531 -0.0046542688 -0.032975148 -0.020224177 -2.75589 0 238200 -2.75589 -2.75589 0.0075896106 0.0049468103 0.0081529543 0.0096690673 -2.75589 0 238300 -2.75589 -2.75589 -0.00055014711 -0.00035775135 -0.001630948 0.00033825799 -2.75589 0 238400 -2.75589 -2.75589 0.00029424107 0.00088255312 -3.1225745e-05 3.1395825e-05 -2.75589 0 238436 -2.75589 -2.75589 2.0406271e-06 -6.6187386e-06 6.6372507e-06 6.1033692e-06 -2.75589 0 Loop time of 1.74604 on 1 procs for 592 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75584488788 -2.75589001167 -2.75589001167 Force two-norm initial, final = 0.0137153 2.28203e-08 Force max component initial, final = 0.0132573 9.22968e-09 Final line search alpha, max atom move = 1 9.22968e-09 Iterations, force evaluations = 592 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.643 | 1.643 | 1.643 | 0.0 | 94.10 Neigh | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Comm | 0.032625 | 0.032625 | 0.032625 | 0.0 | 1.87 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Other | | 0.0687 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238436 -2.7568157 -2.7568157 -3.3790658 1.3840624 -0.21897113 -11.302289 -2.7568157 0 238500 -2.7568814 -2.7568814 0.37088442 -0.037296811 0.54276274 0.60718733 -2.7568814 0 238600 -2.7568833 -2.7568833 -0.011848163 0.0074513865 0.012419544 -0.05541542 -2.7568833 0 238700 -2.7568834 -2.7568834 0.018159526 0.054366696 -0.034283703 0.034395586 -2.7568834 0 238800 -2.7568834 -2.7568834 0.0094430794 0.024502777 0.011208511 -0.0073820498 -2.7568834 0 238900 -2.7568834 -2.7568834 -0.0084911946 -0.004451764 -0.008740276 -0.012281544 -2.7568834 0 239000 -2.7568834 -2.7568834 7.535171e-05 -4.1115531e-05 -0.00025554002 0.00052271069 -2.7568834 0 239100 -2.7568834 -2.7568834 3.0393649e-05 8.8240222e-05 3.8532684e-05 -3.5591959e-05 -2.7568834 0 239139 -2.7568834 -2.7568834 -4.667456e-07 -5.8063206e-06 -5.0446629e-06 9.4507467e-06 -2.7568834 0 Loop time of 1.60662 on 1 procs for 703 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75681569164 -2.75688342012 -2.75688342012 Force two-norm initial, final = 0.0163541 3.81891e-08 Force max component initial, final = 0.0157164 1.31419e-08 Final line search alpha, max atom move = 0.5 6.57095e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5232 | 1.5232 | 1.5232 | 0.0 | 94.81 Neigh | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.05 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 1.22 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.05 Other | | 0.06206 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239139 -2.7580062 -2.7580062 -4.465741 0.95789862 -0.32905077 -14.026071 -2.7580062 0 239200 -2.7581043 -2.7581043 0.20680145 -0.24408286 0.85871938 0.0057678251 -2.7581043 0 239300 -2.7581079 -2.7581079 0.085754203 0.33234832 0.20612037 -0.28120609 -2.7581079 0 239400 -2.7581083 -2.7581083 0.01055994 0.0059913644 0.021254537 0.0044339191 -2.7581083 0 239500 -2.7581083 -2.7581083 -0.010875111 -0.0069724809 -0.021183902 -0.0044689498 -2.7581083 0 239600 -2.7581083 -2.7581083 -0.010246445 -0.0039459765 -0.017616082 -0.0091772758 -2.7581083 0 239700 -2.7581083 -2.7581083 -0.0014094393 -0.0022046308 -0.0019611434 -6.2543666e-05 -2.7581083 0 239800 -2.7581083 -2.7581083 -0.00029422391 -0.00075783894 8.3350924e-05 -0.0002081837 -2.7581083 0 239849 -2.7581083 -2.7581083 3.5783264e-07 -8.2933316e-07 7.447159e-07 1.1581152e-06 -2.7581083 0 Loop time of 2.47954 on 1 procs for 710 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7580062128 -2.75810834289 -2.75810834289 Force two-norm initial, final = 0.0201601 6.76107e-08 Force max component initial, final = 0.0194978 1.08504e-08 Final line search alpha, max atom move = 0.5 5.42519e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3915 | 2.3915 | 2.3915 | 0.0 | 96.45 Neigh | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.03 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 0.83 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.03 Other | | 0.06567 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239849 -2.7594197 -2.7594197 -5.1657325 0.91589374 -0.34444361 -16.068648 -2.7594197 0 239900 -2.7595547 -2.7595547 -0.443267 -2.1200469 -0.2870016 1.0772475 -2.7595547 0 240000 -2.7595569 -2.7595569 0.019063706 0.032793423 0.00085526866 0.023542425 -2.7595569 0 240100 -2.7595569 -2.7595569 0.008319596 0.018985989 0.002533412 0.0034393868 -2.7595569 0 240200 -2.7595569 -2.7595569 0.0048390233 0.0047256995 0.0046514434 0.0051399271 -2.7595569 0 240300 -2.7595569 -2.7595569 -0.0018441934 0.0012519598 -0.0009755999 -0.00580894 -2.7595569 0 240400 -2.7595569 -2.7595569 -4.2611653e-07 -8.3351136e-07 5.5997118e-08 -5.0083534e-07 -2.7595569 0 240482 -2.7595569 -2.7595569 -3.9684175e-08 -9.3895469e-10 -4.2928597e-08 -7.5184973e-08 -2.7595569 0 Loop time of 1.67251 on 1 procs for 633 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75941973004 -2.7595569233 -2.7595569233 Force two-norm initial, final = 0.0230854 1.2582e-10 Force max component initial, final = 0.0223282 1.04475e-10 Final line search alpha, max atom move = 1 1.04475e-10 Iterations, force evaluations = 633 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 94.93 Neigh | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.07 Comm | 0.017584 | 0.017584 | 0.017584 | 0.0 | 1.05 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.06509 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 240482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240482 -2.7610594 -2.7610594 -5.6407004 1.0851963 -0.21959296 -17.787705 -2.7610594 0 240500 -2.7612118 -2.7612118 0.18498727 -0.29794718 0.93329549 -0.080386512 -2.7612118 0 240600 -2.7612334 -2.7612334 0.4880252 0.73781122 0.33618111 0.39008327 -2.7612334 0 240700 -2.7612346 -2.7612346 0.11224997 0.24513684 0.067019378 0.024593691 -2.7612346 0 240800 -2.7612352 -2.7612352 0.12557194 0.30482873 0.018051692 0.053835408 -2.7612352 0 240900 -2.7612355 -2.7612355 -0.061305472 -0.021714041 -0.050981145 -0.11122123 -2.7612355 0 241000 -2.7612355 -2.7612355 0.017497628 0.031787314 0.023239528 -0.0025339596 -2.7612355 0 241100 -2.7612355 -2.7612355 -0.0045852316 -0.0025436488 -0.007007456 -0.00420459 -2.7612355 0 241200 -2.7612355 -2.7612355 0.0015206696 0.00092958404 0.0017409202 0.0018915045 -2.7612355 0 241300 -2.7612355 -2.7612355 0.00063990821 0.0018778923 -0.00060347044 0.00064530275 -2.7612355 0 241400 -2.7612355 -2.7612355 -4.4424919e-05 -0.00080075031 0.00068775196 -2.0276408e-05 -2.7612355 0 241474 -2.7612355 -2.7612355 -0.00047255699 -0.00024710137 -0.00068164656 -0.00048892306 -2.7612355 0 Loop time of 2.47345 on 1 procs for 992 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76105938583 -2.76123552085 -2.76123552085 Force two-norm initial, final = 0.0255635 1.2221e-06 Force max component initial, final = 0.0247055 9.463e-07 Final line search alpha, max atom move = 1 9.463e-07 Iterations, force evaluations = 992 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3427 | 2.3427 | 2.3427 | 0.0 | 94.71 Neigh | 0.0037451 | 0.0037451 | 0.0037451 | 0.0 | 0.15 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 1.06 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.0994 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241474 -2.762913 -2.762913 -6.1850622 0.4829576 -0.24498184 -18.793162 -2.762913 0 241500 -2.763097 -2.763097 -0.37047209 -1.1107027 0.63913143 -0.63984503 -2.763097 0 241600 -2.7631112 -2.7631112 -0.52995826 -0.8672982 -0.94998733 0.22741075 -2.7631112 0 241700 -2.763113 -2.763113 -0.017206228 -0.048722637 0.11245856 -0.11535461 -2.763113 0 241800 -2.7631135 -2.7631135 -0.067956581 0.027773912 -0.19263753 -0.03900612 -2.7631135 0 241900 -2.7631135 -2.7631135 8.9864549e-05 -0.0019530558 -0.00097804565 0.0032006951 -2.7631135 0 242000 -2.7631135 -2.7631135 0.00040446679 0.0025346867 0.0024590582 -0.0037803445 -2.7631135 0 242100 -2.7631135 -2.7631135 0.00025291568 -0.00057715038 -0.0011787833 0.0025146807 -2.7631135 0 242200 -2.7631135 -2.7631135 0.00068837502 -0.00043296227 0.0013750375 0.0011230498 -2.7631135 0 242300 -2.7631135 -2.7631135 9.2659735e-06 0.00010461385 -5.8340798e-05 -1.8475136e-05 -2.7631135 0 242400 -2.7631135 -2.7631135 -8.8665553e-07 -5.4550094e-06 1.9589637e-06 8.3607914e-07 -2.7631135 0 242428 -2.7631135 -2.7631135 -1.477693e-06 -2.5241397e-06 -6.5239707e-07 -1.2565423e-06 -2.7631135 0 Loop time of 2.07237 on 1 procs for 954 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76291300674 -2.76311354328 -2.76311354328 Force two-norm initial, final = 0.0270119 4.07253e-09 Force max component initial, final = 0.0260884 3.50176e-09 Final line search alpha, max atom move = 1 3.50176e-09 Iterations, force evaluations = 954 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9476 | 1.9476 | 1.9476 | 0.0 | 93.98 Neigh | 0.0041223 | 0.0041223 | 0.0041223 | 0.0 | 0.20 Comm | 0.039654 | 0.039654 | 0.039654 | 0.0 | 1.91 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.05 Other | | 0.07979 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 242428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242428 -2.7648955 -2.7648955 -7.1614833 -0.74771999 -0.45838363 -20.278346 -2.7648955 0 242500 -2.7651148 -2.7651148 0.48343316 -0.039024718 1.7324906 -0.24316639 -2.7651148 0 242600 -2.7651216 -2.7651216 -0.031432776 0.039513529 0.010090559 -0.14390242 -2.7651216 0 242700 -2.7651217 -2.7651217 -0.047310989 -0.068032233 -0.10467194 0.030771206 -2.7651217 0 242800 -2.7651218 -2.7651218 0.069882184 0.0851973 -0.014516284 0.13896554 -2.7651218 0 242900 -2.7651218 -2.7651218 0.00074205048 -0.0015990451 0.0010261438 0.0027990528 -2.7651218 0 243000 -2.7651218 -2.7651218 -0.0041754101 -0.0046463072 0.002261775 -0.010141698 -2.7651218 0 243100 -2.7651218 -2.7651218 0.00021359988 6.2009113e-05 0.00015226778 0.00042652274 -2.7651218 0 243135 -2.7651218 -2.7651218 -4.271677e-07 -2.5047455e-06 1.134187e-06 8.9055419e-08 -2.7651218 0 Loop time of 1.95824 on 1 procs for 707 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76489553188 -2.76512178285 -2.76512178285 Force two-norm initial, final = 0.0290985 6.90471e-08 Force max component initial, final = 0.0281352 1.60773e-08 Final line search alpha, max atom move = 0.5 8.03863e-09 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8157 | 1.8157 | 1.8157 | 0.0 | 92.72 Neigh | 0.01464 | 0.01464 | 0.01464 | 0.0 | 0.75 Comm | 0.020043 | 0.020043 | 0.020043 | 0.0 | 1.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.04 Other | | 0.1069 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243135 -2.7668942 -2.7668942 -6.6670475 -1.1897226 0.19914237 -19.010562 -2.7668942 0 243200 -2.767089 -2.767089 -0.4156787 -0.33306399 -0.59000655 -0.32396555 -2.767089 0 243300 -2.7670991 -2.7670991 0.25397406 0.56963891 0.21859607 -0.02631279 -2.7670991 0 243400 -2.7670998 -2.7670998 -0.023517056 0.010707363 0.04451392 -0.12577245 -2.7670998 0 243500 -2.7670999 -2.7670999 0.047826149 -0.0013066383 0.11401279 0.030772297 -2.7670999 0 243600 -2.7670999 -2.7670999 0.0020989231 -0.007505288 0.0011745347 0.012627523 -2.7670999 0 243700 -2.7670999 -2.7670999 4.6491963e-05 2.1544572e-06 -4.6625006e-05 0.00018394644 -2.7670999 0 243764 -2.7670999 -2.7670999 -5.5727184e-07 2.0992271e-05 1.7663226e-05 -4.0327312e-05 -2.7670999 0 Loop time of 1.53678 on 1 procs for 629 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76689422122 -2.76709990889 -2.76709990889 Force two-norm initial, final = 0.0273522 8.09688e-08 Force max component initial, final = 0.026361 5.59238e-08 Final line search alpha, max atom move = 1 5.59238e-08 Iterations, force evaluations = 629 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4386 | 1.4386 | 1.4386 | 0.0 | 93.61 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.10 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 1.19 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.07748 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243764 -2.7686625 -2.7686625 -5.4868513 -1.1325563 0.8423094 -16.170307 -2.7686625 0 243800 -2.7688027 -2.7688027 0.069544207 0.048045679 0.07160924 0.088977701 -2.7688027 0 243900 -2.7688104 -2.7688104 0.67948515 0.83932955 0.91707456 0.28205134 -2.7688104 0 244000 -2.7688114 -2.7688114 -0.04252151 -0.010228624 -0.0066933314 -0.11064258 -2.7688114 0 244100 -2.7688114 -2.7688114 -0.029219333 -0.046535277 -0.064550418 0.023427695 -2.7688114 0 244200 -2.7688115 -2.7688115 0.0045701163 0.0051523428 0.0031031774 0.0054548286 -2.7688115 0 244300 -2.7688115 -2.7688115 -1.7453397e-05 0.00017191398 -3.2089455e-05 -0.00019218472 -2.7688115 0 244400 -2.7688115 -2.7688115 -3.6840968e-05 -2.3372588e-05 -5.6797252e-05 -3.0353064e-05 -2.7688115 0 244474 -2.7688115 -2.7688115 -7.5538362e-07 -1.7946518e-06 -1.0798157e-06 6.0831655e-07 -2.7688115 0 Loop time of 1.95172 on 1 procs for 710 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76866245407 -2.7688114749 -2.7688114749 Force two-norm initial, final = 0.0233168 3.34456e-09 Force max component initial, final = 0.0224109 2.48603e-09 Final line search alpha, max atom move = 0.5 1.24301e-09 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8308 | 1.8308 | 1.8308 | 0.0 | 93.80 Neigh | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 1.06 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.04 Other | | 0.09847 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244474 -2.7699295 -2.7699295 -4.0235945 -2.3551513 1.5415188 -11.257151 -2.7699295 0 244500 -2.7699922 -2.7699922 -0.1592666 0.6264042 -0.66479018 -0.43941381 -2.7699922 0 244600 -2.7699997 -2.7699997 -0.20024884 -0.027261171 -0.29143737 -0.28204797 -2.7699997 0 244700 -2.7700005 -2.7700005 0.040907133 0.0449952 0.06103301 0.016693189 -2.7700005 0 244800 -2.7700005 -2.7700005 -0.005933128 -0.024007293 0.015605322 -0.0093974125 -2.7700005 0 244900 -2.7700006 -2.7700006 0.0032193555 0.014517758 -0.011566742 0.0067070507 -2.7700006 0 245000 -2.7700006 -2.7700006 0.00011869241 6.0584523e-05 0.00021646611 7.9026581e-05 -2.7700006 0 245100 -2.7700006 -2.7700006 -1.8487418e-05 -2.457474e-05 -3.123417e-05 3.4665382e-07 -2.7700006 0 245180 -2.7700006 -2.7700006 2.8243618e-10 -5.0840101e-09 -9.5203302e-12 5.940839e-09 -2.7700006 0 Loop time of 2.20204 on 1 procs for 706 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76992946086 -2.77000055287 -2.77000055287 Force two-norm initial, final = 0.0166464 1.3301e-10 Force max component initial, final = 0.0155953 3.02182e-11 Final line search alpha, max atom move = 0.5 1.51091e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0959 | 2.0959 | 2.0959 | 0.0 | 95.18 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.04 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 0.97 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.04 Other | | 0.08299 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245180 -2.7704567 -2.7704567 -1.6604149 -3.0155462 2.4354855 -4.4011839 -2.7704567 0 245200 -2.7704677 -2.7704677 0.45782095 1.4056725 0.47567152 -0.50788113 -2.7704677 0 245300 -2.7704695 -2.7704695 -0.09189108 -0.082617233 -0.19865757 0.0056015621 -2.7704695 0 245400 -2.7704695 -2.7704695 0.005073777 -0.01223298 0.021567114 0.0058871977 -2.7704695 0 245500 -2.7704695 -2.7704695 0.00059568854 0.0043615518 0.0025789894 -0.0051534755 -2.7704695 0 245600 -2.7704695 -2.7704695 -2.355784e-05 4.542176e-06 -3.7204823e-05 -3.8010872e-05 -2.7704695 0 245604 -2.7704695 -2.7704695 -3.1097478e-05 -2.7828752e-05 -6.0269948e-05 -5.1937341e-06 -2.7704695 0 Loop time of 1.02122 on 1 procs for 424 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77045666009 -2.77046950097 -2.77046950097 Force two-norm initial, final = 0.00829917 1.61398e-07 Force max component initial, final = 0.00609554 8.345e-08 Final line search alpha, max atom move = 1 8.345e-08 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97147 | 0.97147 | 0.97147 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 1.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.04 Other | | 0.03742 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 245604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245604 -2.7701951 -2.7701951 0.92856549 -3.410793 3.2500223 2.9464671 -2.7701951 0 245700 -2.7702003 -2.7702003 0.10945257 0.050990569 0.064550142 0.21281701 -2.7702003 0 245800 -2.7702004 -2.7702004 0.014984509 0.030539776 0.035683841 -0.021270088 -2.7702004 0 245900 -2.7702004 -2.7702004 -0.0063426549 -0.0045038079 -0.0041617331 -0.010362424 -2.7702004 0 246000 -2.7702004 -2.7702004 0.0025577678 0.00098043479 0.0039779318 0.0027149369 -2.7702004 0 246100 -2.7702004 -2.7702004 0.001929751 0.0021194068 0.0010215042 0.002648342 -2.7702004 0 246200 -2.7702004 -2.7702004 3.6545221e-05 5.165283e-05 1.9237564e-05 3.8745269e-05 -2.7702004 0 246300 -2.7702004 -2.7702004 2.1763896e-05 -6.3227945e-06 2.2859139e-05 4.8755343e-05 -2.7702004 0 246378 -2.7702004 -2.7702004 -5.8707297e-07 1.2259848e-06 -5.7846607e-07 -2.4087377e-06 -2.7702004 0 Loop time of 1.85616 on 1 procs for 774 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77019512989 -2.77020040569 -2.77020040569 Force two-norm initial, final = 0.00778049 4.54632e-09 Force max component initial, final = 0.0047232 3.33548e-09 Final line search alpha, max atom move = 1 3.33548e-09 Iterations, force evaluations = 774 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7368 | 1.7368 | 1.7368 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036424 | 0.036424 | 0.036424 | 0.0 | 1.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.08186 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 246378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246378 -2.7693223 -2.7693223 3.0781602 -3.4698311 3.7194277 8.9848838 -2.7693223 0 246400 -2.7693618 -2.7693618 -0.91021396 -2.2507449 1.6440907 -2.1239877 -2.7693618 0 246500 -2.7693668 -2.7693668 0.037720082 0.064347207 0.060488051 -0.011675012 -2.7693668 0 246600 -2.7693668 -2.7693668 -0.00098279724 -0.00096045153 -0.0010214646 -0.00096647559 -2.7693668 0 246700 -2.7693668 -2.7693668 7.7949172e-05 -0.0001190699 -6.7493277e-05 0.0004204107 -2.7693668 0 246721 -2.7693668 -2.7693668 -5.5530546e-06 -8.8064703e-05 -8.4261969e-05 0.00015566751 -2.7693668 0 Loop time of 0.7454 on 1 procs for 343 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 = -2.76932225854 -2.76936679646 -2.76936679646 Force two-norm initial, final = 0.0147185 2.85315e-07 Force max component initial, final = 0.0124428 2.15562e-07 Final line search alpha, max atom move = 1 2.15562e-07 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70383 | 0.70383 | 0.70383 | 0.0 | 94.42 Neigh | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.23 Comm | 0.0095949 | 0.0095949 | 0.0095949 | 0.0 | 1.29 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.05 Other | | 0.02987 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 246721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246721 -2.768274 -2.768274 3.9307925 0.82845648 -0.041006139 11.004927 -2.768274 0 246800 -2.768332 -2.768332 0.4006203 0.5246989 0.11518612 0.56197589 -2.768332 0 246900 -2.7683324 -2.7683324 0.042234686 0.074592574 0.023790955 0.02832053 -2.7683324 0 247000 -2.7683324 -2.7683324 -0.0067182427 -0.0079505109 -0.0045050345 -0.0076991829 -2.7683324 0 247100 -2.7683324 -2.7683324 -0.00086875224 0.00018057935 -0.0012528149 -0.0015340212 -2.7683324 0 247200 -2.7683324 -2.7683324 -0.00039065428 -0.00014100481 -0.00070895033 -0.00032200769 -2.7683324 0 247300 -2.7683324 -2.7683324 -0.00013884349 4.4224675e-05 -0.00026459474 -0.00019616039 -2.7683324 0 247369 -2.7683324 -2.7683324 6.0821537e-05 0.00010397038 -3.6139262e-07 7.885562e-05 -2.7683324 0 Loop time of 2.42469 on 1 procs for 648 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76827401675 -2.76833242727 -2.76833242727 Force two-norm initial, final = 0.0158647 1.8872e-07 Force max component initial, final = 0.0152437 1.44054e-07 Final line search alpha, max atom move = 1 1.44054e-07 Iterations, force evaluations = 648 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3156 | 2.3156 | 2.3156 | 0.0 | 95.50 Neigh | 0.0068591 | 0.0068591 | 0.0068591 | 0.0 | 0.28 Comm | 0.042858 | 0.042858 | 0.042858 | 0.0 | 1.77 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.03 Other | | 0.05843 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247369 -2.7669822 -2.7669822 5.0055782 -2.4259427 3.2964327 14.146245 -2.7669822 0 247400 -2.7670715 -2.7670715 -0.11042659 -0.15823178 0.331583 -0.504631 -2.7670715 0 247500 -2.767076 -2.767076 -0.099486303 -0.10170549 -0.14648485 -0.050268567 -2.767076 0 247600 -2.767076 -2.767076 0.00084833797 0.0013566604 0.0014526915 -0.00026433799 -2.767076 0 247700 -2.767076 -2.767076 2.5924769e-05 -7.3698774e-06 -0.00011146172 0.0001966059 -2.767076 0 247729 -2.767076 -2.767076 2.7828432e-06 1.4478779e-05 1.9385979e-05 -2.5516228e-05 -2.767076 0 Loop time of 1.09467 on 1 procs for 360 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76698216671 -2.76707601245 -2.76707601245 Force two-norm initial, final = 0.0211105 7.06857e-08 Force max component initial, final = 0.0195999 3.53514e-08 Final line search alpha, max atom move = 0.5 1.76757e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0177 | 1.0177 | 1.0177 | 0.0 | 92.97 Neigh | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.21 Comm | 0.041474 | 0.041474 | 0.041474 | 0.0 | 3.79 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.03265 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247729 -2.7656812 -2.7656812 5.0392504 -2.6283702 3.0329594 14.713162 -2.7656812 0 247800 -2.7657787 -2.7657787 0.23130086 0.078914284 0.29284675 0.32214155 -2.7657787 0 247900 -2.7657804 -2.7657804 -0.13085977 -0.040153303 -0.27232001 -0.080105994 -2.7657804 0 248000 -2.7657806 -2.7657806 0.0026370317 -0.032954609 0.083146269 -0.042280565 -2.7657806 0 248100 -2.7657806 -2.7657806 -0.00051769812 0.013371521 -0.0030534438 -0.011871172 -2.7657806 0 248200 -2.7657806 -2.7657806 0.00099001183 0.0032297822 0.0010480046 -0.0013077513 -2.7657806 0 248292 -2.7657806 -2.7657806 -6.3451253e-07 -3.9154743e-07 3.6883553e-08 -1.5488737e-06 -2.7657806 0 Loop time of 1.31381 on 1 procs for 563 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 = -2.76568117934 -2.76578062175 -2.76578062175 Force two-norm initial, final = 0.0218609 2.5579e-09 Force max component initial, final = 0.0203919 2.14657e-09 Final line search alpha, max atom move = 0.5 1.07329e-09 Iterations, force evaluations = 563 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 94.82 Neigh | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.15 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 1.17 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.05 Other | | 0.05001 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248292 -2.7644871 -2.7644871 4.7140357 -2.2736878 2.6252503 13.790545 -2.7644871 0 248300 -2.7645478 -2.7645478 1.094712 4.530774 -1.1871305 -0.059507475 -2.7645478 0 248400 -2.7645712 -2.7645712 0.098238487 0.27411301 0.312708 -0.29210555 -2.7645712 0 248500 -2.7645726 -2.7645726 -0.29480119 -0.34804491 -0.31659482 -0.21976385 -2.7645726 0 248600 -2.7645732 -2.7645732 0.10543532 0.047565578 0.086548252 0.18219212 -2.7645732 0 248700 -2.7645735 -2.7645735 -0.031346214 -0.083196016 0.038417124 -0.049259751 -2.7645735 0 248800 -2.7645735 -2.7645735 0.0016703264 0.003807133 0.00079325391 0.00041059232 -2.7645735 0 248900 -2.7645736 -2.7645736 0.00037550765 -0.00082491755 0.0015310206 0.00042041994 -2.7645736 0 248996 -2.7645736 -2.7645736 -1.9212156e-05 0.00017014472 -0.00012579323 -0.00010198795 -2.7645736 0 Loop time of 2.29172 on 1 procs for 704 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76448705039 -2.76457355025 -2.76457355025 Force two-norm initial, final = 0.020385 4.44995e-07 Force max component initial, final = 0.0191196 2.3599e-07 Final line search alpha, max atom move = 0.5 1.17995e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1333 | 2.1333 | 2.1333 | 0.0 | 93.09 Neigh | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.96 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 0.86 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.04 Other | | 0.1154 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248996 -2.7634692 -2.7634692 3.8847384 -2.1942898 1.9927862 11.855719 -2.7634692 0 249000 -2.7634859 -2.7634859 -8.3433651 -13.458668 -14.868102 3.296675 -2.7634859 0 249100 -2.7635329 -2.7635329 -0.044589777 0.0097501188 -0.052949558 -0.090569891 -2.7635329 0 249200 -2.763533 -2.763533 0.00028946851 0.046653676 -0.017388837 -0.028396434 -2.763533 0 249300 -2.763533 -2.763533 0.015201342 0.043787417 -0.003671599 0.0054882077 -2.763533 0 249400 -2.763533 -2.763533 -0.0016527508 -0.0017837172 -0.00058995427 -0.002584581 -2.763533 0 249500 -2.763533 -2.763533 -0.00019784611 -0.00012812942 -0.00021424265 -0.00025116624 -2.763533 0 249600 -2.763533 -2.763533 -9.6566908e-05 -8.6598138e-05 -8.4784807e-05 -0.00011831778 -2.763533 0 249700 -2.763533 -2.763533 3.771542e-08 -1.520511e-06 2.0382088e-06 -4.0455157e-07 -2.763533 0 249707 -2.763533 -2.763533 6.2266249e-08 3.7508918e-07 2.0302251e-07 -3.9131295e-07 -2.763533 0 Loop time of 1.57198 on 1 procs for 711 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76346916928 -2.76353302913 -2.76353302913 Force two-norm initial, final = 0.0175125 1.33663e-09 Force max component initial, final = 0.0164423 5.42679e-10 Final line search alpha, max atom move = 0.5 2.7134e-10 Iterations, force evaluations = 711 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4924 | 1.4924 | 1.4924 | 0.0 | 94.94 Neigh | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.10 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 1.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.05918 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 249707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249707 -2.7626578 -2.7626578 3.4227688 -1.2489538 1.8947703 9.6224901 -2.7626578 0 249800 -2.7626996 -2.7626996 -0.22440391 -0.0067165872 -0.3875955 -0.27889963 -2.7626996 0 249900 -2.7627 -2.7627 0.028306625 0.067559398 0.02643122 -0.0090707432 -2.7627 0 250000 -2.7627 -2.7627 0.038155521 0.0051438033 0.029594649 0.079728111 -2.7627 0 250100 -2.7627 -2.7627 -5.2282737e-05 -6.4193061e-05 5.0305074e-05 -0.00014296022 -2.7627 0 250200 -2.7627 -2.7627 -1.887861e-05 -9.4770964e-05 -8.5914188e-05 0.00012404932 -2.7627 0 250231 -2.7627 -2.7627 -9.6388276e-05 -0.00015263607 -6.318381e-05 -7.3344947e-05 -2.7627 0 Loop time of 1.16139 on 1 procs for 524 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76265775932 -2.76269999277 -2.76269999277 Force two-norm initial, final = 0.0141664 2.9279e-07 Force max component initial, final = 0.0133488 2.11803e-07 Final line search alpha, max atom move = 1 2.11803e-07 Iterations, force evaluations = 524 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 94.72 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.18 Comm | 0.014457 | 0.014457 | 0.014457 | 0.0 | 1.24 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.06 Other | | 0.04403 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250231 -2.7620678 -2.7620678 2.3526279 -1.0529272 1.1710034 6.9398074 -2.7620678 0 250300 -2.7620907 -2.7620907 0.26563995 0.29349468 0.40255435 0.10087081 -2.7620907 0 250400 -2.7620915 -2.7620915 0.14668611 0.10576438 0.16445691 0.16983704 -2.7620915 0 250500 -2.7620916 -2.7620916 0.020453126 -0.0034919463 0.023788611 0.041062715 -2.7620916 0 250600 -2.7620916 -2.7620916 -0.039554786 -0.029873751 -0.048658233 -0.040132373 -2.7620916 0 250700 -2.7620916 -2.7620916 -0.00055461436 0.0014040659 -0.00050830019 -0.0025596088 -2.7620916 0 250800 -2.7620916 -2.7620916 0.00015893476 0.00035666126 0.00015180035 -3.1657322e-05 -2.7620916 0 250900 -2.7620916 -2.7620916 8.126848e-06 8.4338333e-06 2.1289707e-06 1.381774e-05 -2.7620916 0 250937 -2.7620916 -2.7620916 -7.8460819e-11 2.8950451e-08 -1.0890276e-08 -1.8295557e-08 -2.7620916 0 Loop time of 2.91513 on 1 procs for 706 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76206781994 -2.76209161575 -2.76209161575 Force two-norm initial, final = 0.0101955 7.33402e-10 Force max component initial, final = 0.00962957 1.51328e-10 Final line search alpha, max atom move = 0.5 7.5664e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7931 | 2.7931 | 2.7931 | 0.0 | 95.81 Neigh | 0.0047488 | 0.0047488 | 0.0047488 | 0.0 | 0.16 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 0.68 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.03 Other | | 0.09634 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250937 -2.7617125 -2.7617125 1.2472853 -0.8217285 0.79366533 3.7699192 -2.7617125 0 251000 -2.7617198 -2.7617198 0.18475606 0.52142127 0.72916986 -0.69632295 -2.7617198 0 251100 -2.7617202 -2.7617202 -0.06791209 -0.09055644 0.031999041 -0.14517887 -2.7617202 0 251200 -2.7617202 -2.7617202 -0.031920075 -0.014383671 -0.050255484 -0.031121071 -2.7617202 0 251300 -2.7617202 -2.7617202 0.0064836343 -0.0031237928 -0.016393102 0.038967797 -2.7617202 0 251400 -2.7617202 -2.7617202 0.00011890507 0.0017241235 0.00086257572 -0.002229984 -2.7617202 0 251500 -2.7617202 -2.7617202 -3.9609125e-05 1.9791235e-05 1.8243981e-05 -0.00015686259 -2.7617202 0 251530 -2.7617202 -2.7617202 -0.00042895096 -0.00046321741 -0.00037632001 -0.00044731546 -2.7617202 0 Loop time of 1.78143 on 1 procs for 593 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76171246258 -2.76172021232 -2.76172021232 Force two-norm initial, final = 0.00567238 1.03891e-06 Force max component initial, final = 0.0052321 6.42966e-07 Final line search alpha, max atom move = 1 6.42966e-07 Iterations, force evaluations = 593 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016384 | 0.016384 | 0.016384 | 0.0 | 0.92 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.04 Other | | 0.05037 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251530 -2.7615856 -2.7615856 0.15509797 -0.46426688 -0.066810126 0.99637091 -2.7615856 0 251600 -2.7615863 -2.7615863 -0.0079487342 -0.00075400885 0.0046266488 -0.027718843 -2.7615863 0 251700 -2.7615863 -2.7615863 -0.00018177576 -0.00096053395 0.0016658305 -0.0012506239 -2.7615863 0 251800 -2.7615863 -2.7615863 -0.00014747518 -0.001760577 0.0018961684 -0.00057801698 -2.7615863 0 251877 -2.7615863 -2.7615863 0.00048050976 0.00075668641 0.00018300544 0.00050183744 -2.7615863 0 Loop time of 0.746554 on 1 procs for 347 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76158556842 -2.76158631565 -2.76158631565 Force two-norm initial, final = 0.00160919 1.29059e-06 Force max component initial, final = 0.00138298 1.05032e-06 Final line search alpha, max atom move = 1 1.05032e-06 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70984 | 0.70984 | 0.70984 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088096 | 0.0088096 | 0.0088096 | 0.0 | 1.18 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.06 Other | | 0.02744 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 251877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251877 -2.7616788 -2.7616788 -0.36989389 0.18234956 -0.17128393 -1.1207473 -2.7616788 0 251900 -2.7616794 -2.7616794 -0.045111828 -0.070617844 -0.03214798 -0.03256966 -2.7616794 0 252000 -2.7616794 -2.7616794 0.0009715247 0.0015395626 0.0023555305 -0.00098051903 -2.7616794 0 252100 -2.7616794 -2.7616794 -0.00027716063 -0.00036382271 -0.0002303226 -0.00023733659 -2.7616794 0 252194 -2.7616794 -2.7616794 5.4966383e-05 7.055658e-06 9.2772784e-05 6.5070705e-05 -2.7616794 0 Loop time of 0.856297 on 1 procs for 317 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76167882127 -2.76167943492 -2.76167943492 Force two-norm initial, final = 0.00164604 1.63821e-07 Force max component initial, final = 0.00155564 1.28769e-07 Final line search alpha, max atom move = 1 1.28769e-07 Iterations, force evaluations = 317 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80496 | 0.80496 | 0.80496 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083411 | 0.0083411 | 0.0083411 | 0.0 | 0.97 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.04 Other | | 0.04257 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252194 -2.7619938 -2.7619938 -1.4051169 0.5128387 -0.98794091 -3.7402485 -2.7619938 0 252200 -2.7619986 -2.7619986 -0.23252988 -0.37355928 -0.18180174 -0.14222863 -2.7619986 0 252300 -2.7620008 -2.7620008 0.018666391 0.016181706 0.09573405 -0.055916584 -2.7620008 0 252400 -2.7620008 -2.7620008 -0.0084835779 0.0069559902 -0.018178093 -0.014228631 -2.7620008 0 252500 -2.7620008 -2.7620008 0.0020456909 0.001213129 0.0015729279 0.0033510157 -2.7620008 0 252600 -2.7620008 -2.7620008 0.00040103801 0.00041425183 0.00039692915 0.00039193306 -2.7620008 0 252700 -2.7620008 -2.7620008 -9.6943929e-06 -9.4028e-06 -1.088154e-05 -8.798839e-06 -2.7620008 0 252718 -2.7620008 -2.7620008 -5.5626063e-05 -5.049607e-05 -7.3968734e-05 -4.2413386e-05 -2.7620008 0 Loop time of 1.25313 on 1 procs for 524 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76199384953 -2.76200078915 -2.76200078915 Force two-norm initial, final = 0.00558677 1.37647e-07 Force max component initial, final = 0.00519147 1.0266e-07 Final line search alpha, max atom move = 1 1.0266e-07 Iterations, force evaluations = 524 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 1.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.05 Other | | 0.0882 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 252718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252718 -2.7625318 -2.7625318 -1.6981343 1.0247081 -0.5157953 -5.6033158 -2.7625318 0 252800 -2.7625479 -2.7625479 -0.1169922 -0.11008424 -0.059683028 -0.18120934 -2.7625479 0 252900 -2.7625485 -2.7625485 -0.080941149 -0.06543822 -0.046104356 -0.13128087 -2.7625485 0 253000 -2.7625488 -2.7625488 -0.089960311 -0.025341433 -0.11526726 -0.12927224 -2.7625488 0 253100 -2.762549 -2.762549 0.023838574 -0.0072098949 0.042051906 0.03667371 -2.762549 0 253200 -2.7625491 -2.7625491 0.00015465855 -0.00027786825 0.00020653355 0.00053531034 -2.7625491 0 253229 -2.7625491 -2.7625491 -0.00042734366 7.2728685e-05 -0.00074521066 -0.00060954901 -2.7625491 0 Loop time of 1.13263 on 1 procs for 511 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 = -2.76253180634 -2.76254906055 -2.76254906055 Force two-norm initial, final = 0.00823506 1.6934e-06 Force max component initial, final = 0.00777658 1.0341e-06 Final line search alpha, max atom move = 1 1.0341e-06 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 94.93 Neigh | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 1.16 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.05 Other | | 0.04283 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 253229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253229 -2.7632861 -2.7632861 -2.9975964 1.0780729 -1.6439306 -8.4269314 -2.7632861 0 253300 -2.7633212 -2.7633212 -0.02080936 0.16350075 -0.25159217 0.025663335 -2.7633212 0 253400 -2.7633227 -2.7633227 -0.010760129 0.00022206217 0.00053304395 -0.033035493 -2.7633227 0 253500 -2.7633227 -2.7633227 -0.010870387 -0.015571405 -0.0043492753 -0.012690482 -2.7633227 0 253600 -2.7633227 -2.7633227 0.00061263533 -0.0003103203 2.4013288e-05 0.002124213 -2.7633227 0 253700 -2.7633227 -2.7633227 -7.8777982e-05 -0.00022134302 -0.00011275205 9.7761119e-05 -2.7633227 0 253746 -2.7633227 -2.7633227 -0.00025681386 -0.00023570327 -0.00032143035 -0.00021330795 -2.7633227 0 Loop time of 2.05955 on 1 procs for 517 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76328612194 -2.76332274236 -2.76332274236 Force two-norm initial, final = 0.0124012 6.28219e-07 Force max component initial, final = 0.0116937 4.45946e-07 Final line search alpha, max atom move = 1 4.45946e-07 Iterations, force evaluations = 517 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.934 | 1.934 | 1.934 | 0.0 | 93.90 Neigh | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.05 Comm | 0.014102 | 0.014102 | 0.014102 | 0.0 | 0.68 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.012902 | 0.012902 | 0.012902 | 0.0 | 0.63 Other | | 0.09738 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253746 -2.7642579 -2.7642579 -2.9875494 2.3767903 -1.5389094 -9.8005291 -2.7642579 0 253800 -2.7643067 -2.7643067 0.90341929 1.1888408 0.6839828 0.83743429 -2.7643067 0 253900 -2.7643103 -2.7643103 0.22578164 0.57636449 0.23221733 -0.13123688 -2.7643103 0 254000 -2.764311 -2.764311 -0.013163509 0.027469262 0.057495258 -0.12445505 -2.764311 0 254100 -2.764311 -2.764311 0.00023506238 -0.00032101698 0.0006310836 0.00039512051 -2.764311 0 254200 -2.7643111 -2.7643111 -0.0095314663 -0.028992577 -0.0045772447 0.004975423 -2.7643111 0 254300 -2.7643111 -2.7643111 -0.00090447944 -0.00035077315 -0.0013143623 -0.0010483029 -2.7643111 0 254400 -2.7643111 -2.7643111 -2.0424637e-06 -5.1776651e-06 2.5636582e-06 -3.5133841e-06 -2.7643111 0 254452 -2.7643111 -2.7643111 3.0014734e-09 -2.394711e-07 7.3661012e-08 1.7481451e-07 -2.7643111 0 Loop time of 1.97603 on 1 procs for 706 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76425793682 -2.76431105839 -2.76431105839 Force two-norm initial, final = 0.0146436 5.8138e-09 Force max component initial, final = 0.0135966 1.0037e-09 Final line search alpha, max atom move = 0.5 5.01849e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8666 | 1.8666 | 1.8666 | 0.0 | 94.46 Neigh | 0.01749 | 0.01749 | 0.01749 | 0.0 | 0.89 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 0.95 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.04 Other | | 0.07214 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254452 -2.7654004 -2.7654004 -4.0521165 1.9264445 -2.1923364 -11.890458 -2.7654004 0 254500 -2.7654716 -2.7654716 -0.69832518 -0.31229182 -1.2949043 -0.48777944 -2.7654716 0 254600 -2.7654762 -2.7654762 0.22010721 0.36121593 0.18392248 0.11518323 -2.7654762 0 254700 -2.7654765 -2.7654765 0.024047728 0.040155007 0.012732777 0.019255399 -2.7654765 0 254800 -2.7654765 -2.7654765 0.023640094 0.042056089 -0.00052700733 0.0293912 -2.7654765 0 254900 -2.7654765 -2.7654765 0.0020169373 0.0058035701 0.0058262022 -0.0055789605 -2.7654765 0 255000 -2.7654765 -2.7654765 0.00016306102 0.00019190531 0.00019451808 0.00010275966 -2.7654765 0 255100 -2.7654765 -2.7654765 3.4560087e-06 6.6989013e-07 9.7941881e-07 8.7187171e-06 -2.7654765 0 255162 -2.7654765 -2.7654765 -1.5863647e-07 5.983433e-08 -1.5378913e-07 -3.8195462e-07 -2.7654765 0 Loop time of 2.67063 on 1 procs for 710 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76540035551 -2.76547648778 -2.76547648778 Force two-norm initial, final = 0.0175488 1.80997e-09 Force max component initial, final = 0.0164921 5.29792e-10 Final line search alpha, max atom move = 0.5 2.64896e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5837 | 2.5837 | 2.5837 | 0.0 | 96.74 Neigh | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.09 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 0.75 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.03 Other | | 0.06356 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255162 -2.7666668 -2.7666668 -4.7155677 1.633278 -2.5327498 -13.247231 -2.7666668 0 255200 -2.7667545 -2.7667545 -0.024610561 0.31435775 0.020514238 -0.40870368 -2.7667545 0 255300 -2.7667593 -2.7667593 0.013743775 0.087134166 -0.068129247 0.022226407 -2.7667593 0 255400 -2.7667594 -2.7667594 -0.019376892 -0.010938354 -0.026535267 -0.020657054 -2.7667594 0 255500 -2.7667594 -2.7667594 -0.0086275686 -0.015462687 -0.0018105818 -0.0086094367 -2.7667594 0 255600 -2.7667594 -2.7667594 -0.00028350602 -0.00029052 -0.0003362234 -0.00022377468 -2.7667594 0 255700 -2.7667594 -2.7667594 -2.9708442e-05 5.9340961e-05 -8.4242311e-05 -6.4223977e-05 -2.7667594 0 255800 -2.7667594 -2.7667594 1.3977368e-06 1.3803898e-06 4.5692727e-06 -1.756452e-06 -2.7667594 0 255868 -2.7667594 -2.7667594 8.3369487e-11 3.397218e-10 1.9439108e-09 -2.0335241e-09 -2.7667594 0 Loop time of 1.74026 on 1 procs for 706 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76666678108 -2.76675940755 -2.76675940755 Force two-norm initial, final = 0.0194466 4.30518e-10 Force max component initial, final = 0.0183682 1.10601e-10 Final line search alpha, max atom move = 0.5 5.53005e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6539 | 1.6539 | 1.6539 | 0.0 | 95.04 Neigh | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.10 Comm | 0.019647 | 0.019647 | 0.019647 | 0.0 | 1.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.06398 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255868 -2.7679371 -2.7679371 -4.4466154 1.9982537 -2.7929901 -12.54511 -2.7679371 0 255900 -2.768019 -2.768019 0.22667303 -0.032331358 0.83287649 -0.12052605 -2.768019 0 256000 -2.7680242 -2.7680242 -0.096880506 0.3091413 -0.30137876 -0.29840405 -2.7680242 0 256100 -2.7680244 -2.7680244 -0.030520749 -0.040509128 -0.022278791 -0.028774329 -2.7680244 0 256200 -2.7680244 -2.7680244 -0.0047559536 -0.0088544279 -0.0053013362 -0.00011209669 -2.7680244 0 256300 -2.7680244 -2.7680244 0.0057598653 0.010309222 0.0095321333 -0.0025617593 -2.7680244 0 256400 -2.7680244 -2.7680244 8.2910392e-05 1.6746033e-05 -1.0440408e-05 0.00024242555 -2.7680244 0 256500 -2.7680244 -2.7680244 -0.00016170205 -0.00024783788 -0.0002464049 9.1366329e-06 -2.7680244 0 256566 -2.7680244 -2.7680244 -3.0421091e-07 7.9394411e-06 5.6830862e-06 -1.453516e-05 -2.7680244 0 Loop time of 2.16182 on 1 procs for 698 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76793707734 -2.76802438297 -2.76802438297 Force two-norm initial, final = 0.0186438 2.57197e-08 Force max component initial, final = 0.0173885 2.01479e-08 Final line search alpha, max atom move = 1 2.01479e-08 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0116 | 2.0116 | 2.0116 | 0.0 | 93.05 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.09 Comm | 0.050672 | 0.050672 | 0.050672 | 0.0 | 2.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.04 Other | | 0.09646 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256566 -2.7690288 -2.7690288 -3.582367 2.6344486 -2.8948728 -10.486677 -2.7690288 0 256600 -2.7690834 -2.7690834 -1.2990887 -1.5481221 -1.5136184 -0.83552551 -2.7690834 0 256700 -2.7690905 -2.7690905 -0.30932715 -0.44520228 -0.15299898 -0.32978017 -2.7690905 0 256800 -2.769091 -2.769091 0.017837538 0.04118868 0.021166612 -0.0088426774 -2.769091 0 256900 -2.769091 -2.769091 -0.0074816555 -0.012222426 -0.0084002265 -0.001822314 -2.769091 0 257000 -2.7690911 -2.7690911 -0.0072522835 -0.0043230538 -0.004534386 -0.012899411 -2.7690911 0 257100 -2.7690911 -2.7690911 0.0014357512 0.0006232763 0.0028314097 0.0008525677 -2.7690911 0 257200 -2.7690911 -2.7690911 -3.1191201e-05 -0.00033108693 -0.00015026321 0.00038777654 -2.7690911 0 257277 -2.7690911 -2.7690911 2.8692116e-07 -5.3646246e-05 -5.3719316e-05 0.00010822633 -2.7690911 0 Loop time of 1.79068 on 1 procs for 711 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76902875345 -2.76909105077 -2.76909105077 Force two-norm initial, final = 0.0160204 2.05451e-07 Force max component initial, final = 0.0145306 1.49969e-07 Final line search alpha, max atom move = 0.5 7.49846e-08 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 93.50 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Comm | 0.039693 | 0.039693 | 0.039693 | 0.0 | 2.22 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.07483 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 257277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257277 -2.7696869 -2.7696869 -2.0932867 2.7356699 -2.760033 -6.255497 -2.7696869 0 257300 -2.7697069 -2.7697069 -0.14747247 -0.74958816 -0.21191054 0.51908129 -2.7697069 0 257400 -2.7697089 -2.7697089 -0.033426137 -0.0084775661 -0.032606944 -0.059193901 -2.7697089 0 257500 -2.769709 -2.769709 0.026315512 0.035577138 0.0081548339 0.035214563 -2.769709 0 257600 -2.769709 -2.769709 -0.013089118 -0.0039341866 -0.019058912 -0.016274255 -2.769709 0 257700 -2.769709 -2.769709 -0.00048231527 -0.00069516641 -0.00045402081 -0.00029775859 -2.769709 0 257800 -2.769709 -2.769709 -0.00016449452 1.1284616e-05 -0.00027601021 -0.00022875798 -2.769709 0 257857 -2.769709 -2.769709 5.2352752e-05 0.00020125327 -0.00013190382 8.7708805e-05 -2.769709 0 Loop time of 1.66222 on 1 procs for 580 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76968689949 -2.76970896183 -2.76970896183 Force two-norm initial, final = 0.0104839 3.57024e-07 Force max component initial, final = 0.00866536 2.78696e-07 Final line search alpha, max atom move = 1 2.78696e-07 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5915 | 1.5915 | 1.5915 | 0.0 | 95.75 Neigh | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.10 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 0.98 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.04 Other | | 0.0519 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257857 -2.7696636 -2.7696636 -0.50445146 2.0698023 -2.9258673 -0.65728936 -2.7696636 0 257900 -2.7696641 -2.7696641 0.02695905 0.013589861 0.041662697 0.025624591 -2.7696641 0 258000 -2.7696641 -2.7696641 -0.00073777002 -0.002852163 0.001484139 -0.00084528604 -2.7696641 0 258100 -2.7696641 -2.7696641 -6.11043e-05 -7.9566835e-05 -3.5407221e-05 -6.8338843e-05 -2.7696641 0 258200 -2.7696641 -2.7696641 1.1098417e-06 -4.028236e-06 7.0832357e-06 2.7452539e-07 -2.7696641 0 258211 -2.7696641 -2.7696641 6.2230159e-08 5.1666222e-08 -5.377241e-07 6.7274836e-07 -2.7696641 0 Loop time of 0.765816 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.76966359327 -2.76966408656 -2.76966408656 Force two-norm initial, final = 0.00504761 1.29885e-09 Force max component initial, final = 0.00405244 9.3177e-10 Final line search alpha, max atom move = 0.5 4.65885e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72619 | 0.72619 | 0.72619 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092714 | 0.0092714 | 0.0092714 | 0.0 | 1.21 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.05 Other | | 0.02989 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258211 -2.7688608 -2.7688608 3.29489 2.848074 -1.6335627 8.6701588 -2.7688608 0 258300 -2.7688969 -2.7688969 0.30883384 0.37286942 0.0074969778 0.54613511 -2.7688969 0 258400 -2.7688978 -2.7688978 -0.073145946 -0.04935816 0.0041197364 -0.17419942 -2.7688978 0 258500 -2.7688979 -2.7688979 -0.020802356 0.020482242 -0.028654781 -0.054234527 -2.7688979 0 258600 -2.768898 -2.768898 0.015179973 0.015810536 0.0038599374 0.025869446 -2.768898 0 258700 -2.768898 -2.768898 0.0076084594 0.007325106 0.0073144407 0.0081858315 -2.768898 0 258800 -2.768898 -2.768898 0.0060999324 0.0054994965 0.0095371034 0.0032631973 -2.768898 0 258900 -2.768898 -2.768898 0.0016102231 0.003890725 0.0014857154 -0.00054577121 -2.768898 0 259000 -2.768898 -2.768898 -0.00080436097 -0.00046050111 -0.00053050907 -0.0014220727 -2.768898 0 259100 -2.768898 -2.768898 -0.00013432933 0.00013474473 7.1761998e-05 -0.00060949471 -2.768898 0 259118 -2.768898 -2.768898 0.000313898 0.00027379705 0.00031970429 0.00034819265 -2.768898 0 Loop time of 2.50504 on 1 procs for 907 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76886083842 -2.7688979754 -2.7688979754 Force two-norm initial, final = 0.0132417 7.59787e-07 Force max component initial, final = 0.0120082 4.82235e-07 Final line search alpha, max atom move = 1 4.82235e-07 Iterations, force evaluations = 907 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3654 | 2.3654 | 2.3654 | 0.0 | 94.43 Neigh | 0.0024352 | 0.0024352 | 0.0024352 | 0.0 | 0.10 Comm | 0.056294 | 0.056294 | 0.056294 | 0.0 | 2.25 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.05 Other | | 0.07942 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259118 -2.7674019 -2.7674019 5.2427679 1.1745513 -0.91192423 15.465677 -2.7674019 0 259200 -2.7675142 -2.7675142 0.30008828 0.0088947329 0.36733617 0.52403394 -2.7675142 0 259300 -2.7675148 -2.7675148 0.00063894569 0.012771916 -0.034897424 0.024042346 -2.7675148 0 259400 -2.7675148 -2.7675148 -0.0014950754 0.013155209 -0.001866449 -0.015773986 -2.7675148 0 259500 -2.7675148 -2.7675148 -0.0059776009 -0.008555688 -0.0040526617 -0.005324453 -2.7675148 0 259600 -2.7675148 -2.7675148 -5.5849918e-05 0.00029463018 1.5315944e-05 -0.00047749587 -2.7675148 0 259700 -2.7675148 -2.7675148 3.4715511e-05 4.0968469e-05 3.2091149e-05 3.1086916e-05 -2.7675148 0 259800 -2.7675148 -2.7675148 -1.0071685e-07 8.6337359e-07 -1.6443468e-06 4.7882265e-07 -2.7675148 0 259900 -2.7675148 -2.7675148 2.8399124e-07 3.9350207e-07 4.0885895e-07 4.9612701e-08 -2.7675148 0 259903 -2.7675148 -2.7675148 -4.7598761e-08 2.1243196e-07 -2.2900752e-07 -1.2622072e-07 -2.7675148 0 Loop time of 2.31755 on 1 procs for 785 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7674018572 -2.76751482464 -2.76751482464 Force two-norm initial, final = 0.0223361 4.82576e-10 Force max component initial, final = 0.0214248 3.17357e-10 Final line search alpha, max atom move = 1 3.17357e-10 Iterations, force evaluations = 785 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2036 | 2.2036 | 2.2036 | 0.0 | 95.08 Neigh | 0.0036039 | 0.0036039 | 0.0036039 | 0.0 | 0.16 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.94 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.04 Other | | 0.08744 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 259903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259903 -2.7655546 -2.7655546 7.1023663 0.79182082 -0.18769584 20.702974 -2.7655546 0 260000 -2.7657464 -2.7657464 -0.02039436 -0.41705551 -0.055431842 0.41130427 -2.7657464 0 260100 -2.7657468 -2.7657468 -0.019299796 -0.02776633 -0.06910158 0.038968522 -2.7657468 0 260200 -2.7657468 -2.7657468 -0.014112584 -0.026721003 -0.024000236 0.0083834855 -2.7657468 0 260300 -2.7657468 -2.7657468 0.00089579417 0.00279473 -0.0019004157 0.0017930682 -2.7657468 0 260400 -2.7657468 -2.7657468 -0.0078030563 0.0013250014 -0.011247961 -0.013486209 -2.7657468 0 260477 -2.7657468 -2.7657468 -8.72088e-06 8.5195532e-05 -2.3234895e-05 -8.8123277e-05 -2.7657468 0 Loop time of 1.52158 on 1 procs for 574 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76555459388 -2.76574682748 -2.76574682748 Force two-norm initial, final = 0.0297791 1.73422e-07 Force max component initial, final = 0.0286896 1.22109e-07 Final line search alpha, max atom move = 1 1.22109e-07 Iterations, force evaluations = 574 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 95.42 Neigh | 0.0030708 | 0.0030708 | 0.0030708 | 0.0 | 0.20 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 1.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.04 Other | | 0.05049 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 260477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260477 -2.7636162 -2.7636162 7.9691275 0.43596315 0.29213123 23.179288 -2.7636162 0 260500 -2.763825 -2.763825 0.076574715 4.3019304 -3.1057922 -0.96641403 -2.763825 0 260600 -2.7638484 -2.7638484 -0.057827941 -0.38602771 0.041737112 0.17080677 -2.7638484 0 260700 -2.7638486 -2.7638486 -0.0079279536 -0.057780333 -0.00063570445 0.034632177 -2.7638486 0 260800 -2.7638486 -2.7638486 -0.0022423047 -0.00019303894 -0.0092920294 0.0027581543 -2.7638486 0 260900 -2.7638486 -2.7638486 1.9800552e-06 -0.00011867275 5.2057731e-05 7.2555184e-05 -2.7638486 0 260951 -2.7638486 -2.7638486 1.0887727e-06 -6.3376254e-05 2.7030163e-05 3.9612409e-05 -2.7638486 0 Loop time of 1.06413 on 1 procs for 474 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76361623157 -2.76384863639 -2.76384863639 Force two-norm initial, final = 0.0333072 1.88507e-07 Force max component initial, final = 0.0321357 8.79198e-08 Final line search alpha, max atom move = 0.5 4.39599e-08 Iterations, force evaluations = 474 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 94.37 Neigh | 0.003356 | 0.003356 | 0.003356 | 0.0 | 0.32 Comm | 0.013271 | 0.013271 | 0.013271 | 0.0 | 1.25 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.04261 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 260951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260951 -2.7617636 -2.7617636 8.0631644 0.045046413 0.78680913 23.357638 -2.7617636 0 261000 -2.7619892 -2.7619892 0.16711895 0.61298455 0.11554235 -0.22717004 -2.7619892 0 261100 -2.7619947 -2.7619947 -0.03765299 -0.066916383 -0.044445686 -0.0015969011 -2.7619947 0 261200 -2.7619948 -2.7619948 0.039619607 0.038460903 0.039841134 0.040556786 -2.7619948 0 261300 -2.7619948 -2.7619948 -0.0039745823 -0.00055365247 -0.0036737078 -0.0076963866 -2.7619948 0 261400 -2.7619948 -2.7619948 -0.00081876417 -0.0032140712 0.0020082256 -0.0012504469 -2.7619948 0 261500 -2.7619948 -2.7619948 -0.00037449706 -0.00041315234 -0.00046188468 -0.00024845416 -2.7619948 0 261600 -2.7619948 -2.7619948 -0.00021209022 -0.00018938166 -0.00029644073 -0.00015044827 -2.7619948 0 261645 -2.7619948 -2.7619948 0.00018309202 -0.0001140076 0.000423561 0.00023972265 -2.7619948 0 Loop time of 1.70368 on 1 procs for 694 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76176363672 -2.76199481978 -2.76199481978 Force two-norm initial, final = 0.0335562 7.43404e-07 Force max component initial, final = 0.0323998 5.87813e-07 Final line search alpha, max atom move = 1 5.87813e-07 Iterations, force evaluations = 694 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6176 | 1.6176 | 1.6176 | 0.0 | 94.95 Neigh | 0.0039039 | 0.0039039 | 0.0039039 | 0.0 | 0.23 Comm | 0.019195 | 0.019195 | 0.019195 | 0.0 | 1.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.06203 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 261645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261645 -2.760098 -2.760098 7.1201319 -0.98847709 0.56573966 21.783133 -2.760098 0 261700 -2.7602925 -2.7602925 -0.43418989 -1.3071554 -1.0112239 1.0158097 -2.7602925 0 261800 -2.7602974 -2.7602974 -0.0016177831 -0.024135227 0.019747358 -0.0004654805 -2.7602974 0 261900 -2.7602974 -2.7602974 0.0011536507 2.5104593e-05 0.0048383398 -0.0014024922 -2.7602974 0 262000 -2.7602974 -2.7602974 -6.1556918e-05 0.00075437628 0.00027237955 -0.0012114266 -2.7602974 0 262014 -2.7602974 -2.7602974 3.5461337e-07 4.1913807e-05 -4.4424801e-05 3.5748346e-06 -2.7602974 0 Loop time of 0.986338 on 1 procs for 369 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76009804234 -2.76029743089 -2.76029743089 Force two-norm initial, final = 0.0313038 1.54269e-07 Force max component initial, final = 0.0302323 6.16837e-08 Final line search alpha, max atom move = 0.5 3.08418e-08 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93815 | 0.93815 | 0.93815 | 0.0 | 95.11 Neigh | 0.00316 | 0.00316 | 0.00316 | 0.0 | 0.32 Comm | 0.010618 | 0.010618 | 0.010618 | 0.0 | 1.08 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.05 Other | | 0.03382 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 262014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262014 -2.7586542 -2.7586542 6.4575238 -1.2866971 0.73472053 19.924548 -2.7586542 0 262100 -2.7588152 -2.7588152 -0.28752614 -0.20948327 -0.28499224 -0.3681029 -2.7588152 0 262200 -2.7588168 -2.7588168 0.04276113 0.1232405 -0.1120401 0.11708299 -2.7588168 0 262300 -2.7588171 -2.7588171 0.015233506 -0.0071502052 0.061926781 -0.0090760573 -2.7588171 0 262400 -2.7588172 -2.7588172 0.0039581133 -0.0093247849 0.019179305 0.0020198201 -2.7588172 0 262500 -2.7588172 -2.7588172 0.0036843865 0.0066052864 0.0051066823 -0.00065880911 -2.7588172 0 262600 -2.7588172 -2.7588172 0.00068784656 0.0012944 0.000140003 0.00062913671 -2.7588172 0 262700 -2.7588172 -2.7588172 0.00018494518 8.652839e-05 0.00027364537 0.00019466179 -2.7588172 0 262718 -2.7588172 -2.7588172 7.9042324e-06 -1.5828255e-05 3.4271352e-05 5.2695998e-06 -2.7588172 0 Loop time of 1.78038 on 1 procs for 704 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75865424855 -2.75881721127 -2.75881721127 Force two-norm initial, final = 0.028627 6.50689e-08 Force max component initial, final = 0.0276667 4.76082e-08 Final line search alpha, max atom move = 0.5 2.38041e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.693 | 1.693 | 1.693 | 0.0 | 95.09 Neigh | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 0.15 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 1.10 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.04 Other | | 0.06408 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 262718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262718 -2.7574376 -2.7574376 5.343162 -1.210365 0.49217714 16.747674 -2.7574376 0 262800 -2.757555 -2.757555 -0.20987002 -0.17220385 0.14499636 -0.60240259 -2.757555 0 262900 -2.7575561 -2.7575561 -0.10704983 -0.33433361 -0.02361998 0.036804115 -2.7575561 0 263000 -2.7575562 -2.7575562 -0.03868099 0.023507477 -0.096429975 -0.043120472 -2.7575562 0 263100 -2.7575562 -2.7575562 0.0052400842 0.0069393546 0.0030057348 0.0057751632 -2.7575562 0 263200 -2.7575562 -2.7575562 -0.0021106375 -0.00070498029 -0.003323979 -0.0023029533 -2.7575562 0 263300 -2.7575562 -2.7575562 -4.8913869e-05 -0.00041753996 8.9622667e-05 0.00018117569 -2.7575562 0 263400 -2.7575562 -2.7575562 2.3184542e-06 -4.1701642e-07 7.7863976e-06 -4.1401874e-07 -2.7575562 0 263404 -2.7575562 -2.7575562 4.7230963e-07 -2.7577915e-05 3.4117271e-05 -5.1224273e-06 -2.7575562 0 Loop time of 1.85164 on 1 procs for 686 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75743755032 -2.75755623582 -2.75755623582 Force two-norm initial, final = 0.0240902 6.15727e-08 Force max component initial, final = 0.0232664 4.74142e-08 Final line search alpha, max atom move = 1 4.74142e-08 Iterations, force evaluations = 686 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7631 | 1.7631 | 1.7631 | 0.0 | 95.22 Neigh | 0.0027544 | 0.0027544 | 0.0027544 | 0.0 | 0.15 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 1.09 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.05 Other | | 0.06457 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 263404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263404 -2.7564356 -2.7564356 4.0387203 -1.4278532 0.18442714 13.359587 -2.7564356 0 263500 -2.7565136 -2.7565136 0.32105207 0.049167005 0.27043642 0.6435528 -2.7565136 0 263600 -2.7565155 -2.7565155 0.065972782 -0.14361398 0.089685144 0.25184718 -2.7565155 0 263700 -2.7565161 -2.7565161 0.045519165 0.012910111 0.0039369241 0.11971046 -2.7565161 0 263800 -2.7565163 -2.7565163 0.12537491 0.024522324 0.20991839 0.141684 -2.7565163 0 263900 -2.7565163 -2.7565163 0.0055313881 0.0090372218 0.0034105985 0.004146344 -2.7565163 0 264000 -2.7565163 -2.7565163 0.00038359443 -0.00023090136 0.0012934794 8.8205251e-05 -2.7565163 0 264100 -2.7565163 -2.7565163 0.0003604537 0.0016996655 -0.00031862582 -0.00029967853 -2.7565163 0 264118 -2.7565163 -2.7565163 5.2867133e-06 4.033193e-06 2.2733946e-05 -1.0906999e-05 -2.7565163 0 Loop time of 2.7205 on 1 procs for 714 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75643555868 -2.75651634224 -2.75651634224 Force two-norm initial, final = 0.0192958 2.64907e-07 Force max component initial, final = 0.0185672 6.33861e-08 Final line search alpha, max atom move = 0.5 3.1693e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.371 | 2.371 | 2.371 | 0.0 | 87.15 Neigh | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.07 Comm | 0.072971 | 0.072971 | 0.072971 | 0.0 | 2.68 Output | 0.039158 | 0.039158 | 0.039158 | 0.0 | 1.44 Modify | 0.014527 | 0.014527 | 0.014527 | 0.0 | 0.53 Other | | 0.2208 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 264118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264118 -2.7556499 -2.7556499 3.0948586 -1.2621446 0.092253753 10.454467 -2.7556499 0 264200 -2.7556983 -2.7556983 -0.18682703 -0.39491478 -0.70858048 0.54301418 -2.7556983 0 264300 -2.7556994 -2.7556994 -0.065332273 -0.063011393 -0.060447721 -0.072537706 -2.7556994 0 264400 -2.7556994 -2.7556994 -0.0016855209 0.0041009895 0.0073939921 -0.016551544 -2.7556994 0 264500 -2.7556994 -2.7556994 -0.0053921449 0.011325509 -0.012088327 -0.015413617 -2.7556994 0 264600 -2.7556994 -2.7556994 0.0079732641 0.0062429009 0.01155723 0.0061196615 -2.7556994 0 264700 -2.7556994 -2.7556994 2.8784019e-05 -0.00010081164 3.8776136e-05 0.00014838756 -2.7556994 0 264769 -2.7556994 -2.7556994 -8.0874634e-07 1.2015749e-07 2.9863143e-06 -5.5327108e-06 -2.7556994 0 Loop time of 4.37066 on 1 procs for 651 steps with 116 atoms 31.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75564990391 -2.75569944687 -2.75569944687 Force two-norm initial, final = 0.0151269 1.1881e-08 Force max component initial, final = 0.0145347 7.69195e-09 Final line search alpha, max atom move = 1 7.69195e-09 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4076 | 2.4076 | 2.4076 | 0.0 | 55.08 Neigh | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.04 Comm | 0.38308 | 0.38308 | 0.38308 | 0.0 | 8.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 4.16 Other | | 1.396 | | | 31.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264769 -2.7550648 -2.7550648 2.5536472 -0.75681615 0.23901031 8.1787474 -2.7550648 0 264800 -2.7550909 -2.7550909 -0.27162741 -0.43395638 -0.12326739 -0.25765845 -2.7550909 0 264900 -2.7550941 -2.7550941 0.0097487447 0.0053013316 0.089487266 -0.065542363 -2.7550941 0 265000 -2.7550941 -2.7550941 -0.0080577528 -0.012347192 0.0026286455 -0.014454712 -2.7550941 0 265100 -2.7550941 -2.7550941 0.00022654702 1.6953826e-05 0.00034111922 0.00032156802 -2.7550941 0 265124 -2.7550941 -2.7550941 -1.7843622e-06 -1.431521e-06 -2.6916988e-06 -1.2298669e-06 -2.7550941 0 Loop time of 0.947851 on 1 procs for 355 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75506481098 -2.75509411415 -2.75509411415 Force two-norm initial, final = 0.0117774 1.44033e-07 Force max component initial, final = 0.0113737 3.56245e-08 Final line search alpha, max atom move = 0.5 1.78123e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9062 | 0.9062 | 0.9062 | 0.0 | 95.61 Neigh | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.23 Comm | 0.0094018 | 0.0094018 | 0.0094018 | 0.0 | 0.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.04 Other | | 0.02963 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 265124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265124 -2.7546783 -2.7546783 1.6869116 -0.51457416 0.15384118 5.4214678 -2.7546783 0 265200 -2.7546908 -2.7546908 0.30142457 0.33918422 0.26416793 0.30092156 -2.7546908 0 265300 -2.7546912 -2.7546912 0.013600895 0.062722186 0.085163216 -0.10708272 -2.7546912 0 265400 -2.7546913 -2.7546913 -0.08208309 -0.08194499 -0.051371634 -0.11293265 -2.7546913 0 265500 -2.7546913 -2.7546913 -0.040527 -0.035940557 -0.019805361 -0.06583508 -2.7546913 0 265600 -2.7546913 -2.7546913 0.0015275799 0.0016068023 0.0023086643 0.00066727305 -2.7546913 0 265700 -2.7546913 -2.7546913 -3.8534298e-06 -1.1532396e-05 -1.4942137e-05 1.4914244e-05 -2.7546913 0 265800 -2.7546913 -2.7546913 -5.85669e-07 5.1087483e-07 -2.3443539e-07 -2.0334464e-06 -2.7546913 0 265900 -2.7546913 -2.7546913 -9.1324793e-09 -4.5805239e-08 2.7363106e-08 -8.9553042e-09 -2.7546913 0 266000 -2.7546913 -2.7546913 6.2392843e-09 6.6857035e-09 6.7409958e-09 5.2911535e-09 -2.7546913 0 266100 -2.7546913 -2.7546913 -1.7766925e-10 -1.7698757e-10 -1.3906064e-10 -2.1695952e-10 -2.7546913 0 266129 -2.7546913 -2.7546913 2.111643e-10 1.1258296e-10 3.983388e-10 1.2257115e-10 -2.7546913 0 Loop time of 2.38333 on 1 procs for 1005 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75467826369 -2.75469134303 -2.75469134303 Force two-norm initial, final = 0.00780776 6.03226e-13 Force max component initial, final = 0.00754092 5.54137e-13 Final line search alpha, max atom move = 1 5.54137e-13 Iterations, force evaluations = 1005 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1824 | 2.1824 | 2.1824 | 0.0 | 91.57 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.03 Comm | 0.040867 | 0.040867 | 0.040867 | 0.0 | 1.71 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.02 Modify | 0.034947 | 0.034947 | 0.034947 | 0.0 | 1.47 Other | | 0.124 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 266129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266129 -2.7544822 -2.7544822 0.85402647 -0.25838464 0.070853962 2.7496101 -2.7544822 0 266200 -2.7544856 -2.7544856 -0.090765369 -0.14263954 -0.13742159 0.0077650233 -2.7544856 0 266300 -2.7544856 -2.7544856 0.0019269798 0.0022351989 0.012687251 -0.0091415102 -2.7544856 0 266400 -2.7544856 -2.7544856 5.0437754e-05 8.3582443e-05 -7.0282931e-05 0.00013801375 -2.7544856 0 266485 -2.7544856 -2.7544856 8.6802363e-09 2.2937129e-08 1.0038812e-07 -9.7284538e-08 -2.7544856 0 Loop time of 0.794627 on 1 procs for 356 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 = -2.75448219764 -2.75448562049 -2.75448562049 Force two-norm initial, final = 0.00395916 7.1808e-09 Force max component initial, final = 0.00382508 2.04129e-09 Final line search alpha, max atom move = 0.5 1.02065e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7542 | 0.7542 | 0.7542 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094426 | 0.0094426 | 0.0094426 | 0.0 | 1.19 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.05 Other | | 0.03053 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266485 -2.7544739 -2.7544739 0.049386842 -0.00044324773 -0.00962207 0.15822584 -2.7544739 0 266500 -2.7544739 -2.7544739 -0.053668401 -0.066198479 -0.024909965 -0.069896759 -2.7544739 0 266600 -2.7544739 -2.7544739 -0.003648099 -0.0021439456 -0.0050990764 -0.003701275 -2.7544739 0 266700 -2.7544739 -2.7544739 -0.00048797159 -0.00019809312 -0.00079285323 -0.00047296842 -2.7544739 0 266800 -2.7544739 -2.7544739 -0.0013096054 -0.0015336808 -0.0011282717 -0.0012668639 -2.7544739 0 266838 -2.7544739 -2.7544739 9.2554326e-07 -3.3896518e-06 -1.1163854e-06 7.282667e-06 -2.7544739 0 Loop time of 0.822909 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75447390607 -2.7544739178 -2.7544739178 Force two-norm initial, final = 0.00022739 1.39605e-08 Force max component initial, final = 0.00022013 1.01319e-08 Final line search alpha, max atom move = 0.5 5.06597e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78128 | 0.78128 | 0.78128 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095749 | 0.0095749 | 0.0095749 | 0.0 | 1.16 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.04 Other | | 0.03161 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266838 -2.7546534 -2.7546534 -0.73369761 0.24911307 -0.087736465 -2.3624694 -2.7546534 0 266900 -2.754656 -2.754656 -0.011332227 0.11240083 -0.021126692 -0.12527082 -2.754656 0 267000 -2.754656 -2.754656 0.0048259103 0.004477853 0.0087215912 0.0012782867 -2.754656 0 267100 -2.754656 -2.754656 7.636523e-05 -0.00011155597 9.2303404e-05 0.00024834826 -2.754656 0 267198 -2.754656 -2.754656 4.4767814e-08 1.4598257e-06 -1.1978398e-05 1.0652876e-05 -2.754656 0 Loop time of 0.803503 on 1 procs for 360 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 = -2.75465339899 -2.75465601336 -2.75465601336 Force two-norm initial, final = 0.00340604 2.29628e-08 Force max component initial, final = 0.00328678 1.66639e-08 Final line search alpha, max atom move = 0.5 8.33196e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76228 | 0.76228 | 0.76228 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097013 | 0.0097013 | 0.0097013 | 0.0 | 1.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.04 Other | | 0.03112 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267198 -2.7550234 -2.7550234 -1.5017213 0.48109772 -0.16368298 -4.8225786 -2.7550234 0 267200 -2.755024 -2.755024 -0.5026602 -0.77350814 -0.73378934 -0.00068312143 -2.755024 0 267300 -2.7550345 -2.7550345 0.017207347 0.089592309 -0.0044551884 -0.03351508 -2.7550345 0 267400 -2.7550345 -2.7550345 0.00081516024 0.0019936238 0.00013459753 0.00031725938 -2.7550345 0 267457 -2.7550345 -2.7550345 -6.0289776e-05 -4.2226332e-05 -3.4592925e-05 -0.00010405007 -2.7550345 0 Loop time of 0.552062 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75502339556 -2.7550345085 -2.7550345085 Force two-norm initial, final = 0.00694876 2.81939e-07 Force max component initial, final = 0.00670896 1.4475e-07 Final line search alpha, max atom move = 1 1.4475e-07 Iterations, force evaluations = 259 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52326 | 0.52326 | 0.52326 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066822 | 0.0066822 | 0.0066822 | 0.0 | 1.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.05 Other | | 0.02182 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267457 -2.7555891 -2.7555891 -2.2599332 0.68619139 -0.2372763 -7.2287147 -2.7555891 0 267500 -2.7556135 -2.7556135 -1.1965779 -1.017863 -1.4067035 -1.1651673 -2.7556135 0 267600 -2.7556145 -2.7556145 -7.7675266e-05 0.010324123 0.0059453279 -0.016502477 -2.7556145 0 267700 -2.7556145 -2.7556145 0.017003615 0.0050030263 0.011444973 0.034562847 -2.7556145 0 267800 -2.7556145 -2.7556145 -0.00070603351 -0.0010526374 -0.001595135 0.00052967185 -2.7556145 0 267832 -2.7556145 -2.7556145 -2.7074535e-08 1.1002802e-05 -5.7183077e-06 -5.3657178e-06 -2.7556145 0 Loop time of 0.908721 on 1 procs for 375 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75558906533 -2.75561454463 -2.75561454463 Force two-norm initial, final = 0.0104115 1.84738e-07 Force max component initial, final = 0.0100549 4.19505e-08 Final line search alpha, max atom move = 0.5 2.09752e-08 Iterations, force evaluations = 375 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86453 | 0.86453 | 0.86453 | 0.0 | 95.14 Neigh | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.13 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 1.10 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.04 Other | | 0.0325 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 267832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267832 -2.7563574 -2.7563574 -3.0107407 0.85425123 -0.30741267 -9.5790608 -2.7563574 0 267900 -2.7564014 -2.7564014 0.1594923 0.40593881 0.30584115 -0.23330307 -2.7564014 0 268000 -2.756403 -2.756403 -0.045160344 0.025714345 -0.17726319 0.016067812 -2.756403 0 268100 -2.7564031 -2.7564031 -0.012982 -0.020301098 0.02117016 -0.039815063 -2.7564031 0 268200 -2.7564031 -2.7564031 -2.2128435e-05 -0.00023624349 0.0089672308 -0.0087973726 -2.7564031 0 268300 -2.7564031 -2.7564031 -0.0092607665 -0.013146239 -0.014642983 6.9225836e-06 -2.7564031 0 268400 -2.7564031 -2.7564031 9.2957867e-05 0.00014197924 9.3041255e-05 4.3853111e-05 -2.7564031 0 268500 -2.7564031 -2.7564031 -9.4904372e-05 -4.8540852e-05 -5.9107383e-05 -0.00017706488 -2.7564031 0 268538 -2.7564031 -2.7564031 -2.9207926e-09 3.6434557e-08 -6.3426228e-08 1.8229294e-08 -2.7564031 0 Loop time of 1.63325 on 1 procs for 706 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 = -2.75635740735 -2.75640309367 -2.75640309367 Force two-norm initial, final = 0.0137909 3.48403e-09 Force max component initial, final = 0.0133214 7.04326e-10 Final line search alpha, max atom move = 0.5 3.52163e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 94.91 Neigh | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 1.16 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.05 Other | | 0.06218 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 268538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268538 -2.7573416 -2.7573416 -3.4060455 1.4210775 -0.29784952 -11.341365 -2.7573416 0 268600 -2.7574081 -2.7574081 -0.25690139 -0.65751705 -0.42338597 0.31019884 -2.7574081 0 268700 -2.7574098 -2.7574098 0.031038482 0.076398847 0.10357952 -0.086862917 -2.7574098 0 268800 -2.7574099 -2.7574099 -0.01038175 -0.0032761619 -0.072910654 0.045041566 -2.7574099 0 268900 -2.7574099 -2.7574099 -0.01214561 -0.023357037 -0.0018792695 -0.011200525 -2.7574099 0 269000 -2.7574099 -2.7574099 0.00018335796 0.002143438 -0.0002258441 -0.00136752 -2.7574099 0 269100 -2.7574099 -2.7574099 0.00029105656 1.6176305e-05 0.00040860067 0.00044839269 -2.7574099 0 269124 -2.7574099 -2.7574099 8.2437213e-05 -9.1393368e-07 0.00019814016 5.0085416e-05 -2.7574099 0 Loop time of 1.32586 on 1 procs for 586 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 = -2.75734160859 -2.75740993273 -2.75740993273 Force two-norm initial, final = 0.0164194 2.88566e-07 Force max component initial, final = 0.015768 2.75399e-07 Final line search alpha, max atom move = 1 2.75399e-07 Iterations, force evaluations = 586 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 93.84 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.09 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 1.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.06392 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269124 -2.7585426 -2.7585426 -4.4805624 1.0083287 -0.42838677 -14.021629 -2.7585426 0 269200 -2.7586425 -2.7586425 -0.18943482 -0.31047216 0.24706833 -0.50490063 -2.7586425 0 269300 -2.7586448 -2.7586448 0.055291862 0.054046685 -0.017706268 0.12953517 -2.7586448 0 269400 -2.7586449 -2.7586449 -0.02304484 -0.019763827 -0.011341234 -0.038029458 -2.7586449 0 269500 -2.7586449 -2.7586449 0.0025210291 0.0070997489 0.0066113405 -0.006148002 -2.7586449 0 269600 -2.7586449 -2.7586449 0.0050651259 0.0040480064 0.0023342071 0.0088131642 -2.7586449 0 269700 -2.7586449 -2.7586449 -2.4248354e-06 1.6088492e-05 -6.7999762e-05 4.4636765e-05 -2.7586449 0 269784 -2.7586449 -2.7586449 1.4247666e-05 2.6652819e-05 2.1517226e-06 1.3938455e-05 -2.7586449 0 Loop time of 1.72499 on 1 procs for 660 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75854256794 -2.75864488572 -2.75864488572 Force two-norm initial, final = 0.020164 4.48631e-08 Force max component initial, final = 0.0194882 3.70271e-08 Final line search alpha, max atom move = 1 3.70271e-08 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6308 | 1.6308 | 1.6308 | 0.0 | 94.54 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.05 Comm | 0.01774 | 0.01774 | 0.01774 | 0.0 | 1.03 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.04 Other | | 0.0749 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 269784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269784 -2.7599631 -2.7599631 -4.9833201 1.3155368 -0.34556435 -15.919933 -2.7599631 0 269800 -2.7600713 -2.7600713 -0.60229595 0.52490164 -1.2583965 -1.073393 -2.7600713 0 269900 -2.7600962 -2.7600962 -0.17402993 0.35775364 -0.002998823 -0.87684459 -2.7600962 0 270000 -2.7600981 -2.7600981 0.021518304 0.025167442 0.047851261 -0.00846379 -2.7600981 0 270100 -2.7600982 -2.7600982 -0.030707306 -0.055067852 0.063410531 -0.1004646 -2.7600982 0 270200 -2.7600982 -2.7600982 0.0010317908 0.0030403465 0.0026284629 -0.0025734369 -2.7600982 0 270300 -2.7600982 -2.7600982 -0.002618053 -0.0022772397 -0.0010934047 -0.0044835147 -2.7600982 0 270400 -2.7600982 -2.7600982 1.3058646e-06 -2.7182298e-05 -2.7971958e-05 5.907185e-05 -2.7600982 0 270443 -2.7600982 -2.7600982 2.1491244e-06 -1.561058e-06 1.0647379e-06 6.9436933e-06 -2.7600982 0 Loop time of 1.55723 on 1 procs for 659 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7599631344 -2.76009818629 -2.76009818629 Force two-norm initial, final = 0.0229125 1.12597e-08 Force max component initial, final = 0.0221177 9.64723e-09 Final line search alpha, max atom move = 1 9.64723e-09 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 95.45 Neigh | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.05 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 1.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.04 Other | | 0.05274 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 270443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270443 -2.7615984 -2.7615984 -6.1237414 0.27759944 -0.48514393 -18.16368 -2.7615984 0 270500 -2.7617691 -2.7617691 -0.33550443 -0.15029908 -0.48169683 -0.37451737 -2.7617691 0 270600 -2.7617729 -2.7617729 -0.045391517 -0.071400103 -0.0021023167 -0.06267213 -2.7617729 0 270700 -2.7617731 -2.7617731 0.011854651 0.017734425 0.0060339236 0.011795606 -2.7617731 0 270800 -2.7617732 -2.7617732 -0.0026152772 -0.0019213987 -0.0012356884 -0.0046887447 -2.7617732 0 270900 -2.7617732 -2.7617732 -6.7129384e-06 7.3302896e-05 -6.2779184e-05 -3.0662527e-05 -2.7617732 0 270916 -2.7617732 -2.7617732 -4.2921417e-06 -1.1614806e-05 -3.9716456e-05 3.8454837e-05 -2.7617732 0 Loop time of 1.29363 on 1 procs for 473 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76159844061 -2.76177317696 -2.76177317696 Force two-norm initial, final = 0.0260367 2.70717e-07 Force max component initial, final = 0.0252238 5.51279e-08 Final line search alpha, max atom move = 0.5 2.7564e-08 Iterations, force evaluations = 473 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2377 | 1.2377 | 1.2377 | 0.0 | 95.68 Neigh | 0.0019422 | 0.0019422 | 0.0019422 | 0.0 | 0.15 Comm | 0.012709 | 0.012709 | 0.012709 | 0.0 | 0.98 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.04 Other | | 0.04066 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270916 -2.7634247 -2.7634247 -6.2331915 0.40858197 -0.68301709 -18.425139 -2.7634247 0 271000 -2.7636112 -2.7636112 -0.25585957 -1.5374479 0.16541154 0.60445771 -2.7636112 0 271100 -2.7636169 -2.7636169 0.30928617 0.58440427 0.13147645 0.21197778 -2.7636169 0 271200 -2.7636176 -2.7636176 -0.13010326 -0.1958692 -0.0069648083 -0.18747577 -2.7636176 0 271300 -2.7636178 -2.7636178 -0.00096582183 0.019071841 -0.023977352 0.0020080452 -2.7636178 0 271400 -2.7636178 -2.7636178 -0.0065315664 -0.00092100114 -0.021263291 0.0025895929 -2.7636178 0 271500 -2.7636178 -2.7636178 -1.9990467e-05 -8.7892665e-05 8.7705736e-06 1.9150691e-05 -2.7636178 0 271600 -2.7636178 -2.7636178 -1.3521602e-06 -2.8201534e-06 -1.5139864e-07 -1.0849284e-06 -2.7636178 0 271700 -2.7636178 -2.7636178 3.6377674e-07 2.8972199e-07 3.2829963e-07 4.7330861e-07 -2.7636178 0 271800 -2.7636178 -2.7636178 -4.7764746e-08 -1.9167923e-07 -1.9055193e-08 6.7440184e-08 -2.7636178 0 271900 -2.7636178 -2.7636178 -2.688884e-08 -7.1585959e-09 -1.9450564e-08 -5.4057359e-08 -2.7636178 0 271924 -2.7636178 -2.7636178 1.0286459e-08 1.1650357e-08 -4.9025083e-09 2.4111529e-08 -2.7636178 0 Loop time of 2.55149 on 1 procs for 1008 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 = -2.76342474515 -2.76361782474 -2.76361782474 Force two-norm initial, final = 0.0265003 3.79232e-11 Force max component initial, final = 0.0255735 3.34672e-11 Final line search alpha, max atom move = 1 3.34672e-11 Iterations, force evaluations = 1008 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4176 | 2.4176 | 2.4176 | 0.0 | 94.75 Neigh | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 0.11 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 1.05 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.04 Other | | 0.1032 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271924 -2.7653421 -2.7653421 -6.734493 -0.45885265 -0.32059843 -19.424028 -2.7653421 0 272000 -2.7655427 -2.7655427 0.25394368 -0.027152729 -0.020129284 0.80911305 -2.7655427 0 272100 -2.7655489 -2.7655489 -0.25179244 -0.41004266 -0.36333176 0.017997094 -2.7655489 0 272200 -2.7655491 -2.7655491 -0.047536473 -0.016043958 -0.02153571 -0.10502975 -2.7655491 0 272300 -2.7655492 -2.7655492 -0.027263091 -0.045768844 -0.048877944 0.012857514 -2.7655492 0 272400 -2.7655492 -2.7655492 -0.039767273 -0.045170426 -0.038210094 -0.0359213 -2.7655492 0 272500 -2.7655492 -2.7655492 -0.0052182132 -0.00038129407 -0.0054194314 -0.0098539141 -2.7655492 0 272522 -2.7655492 -2.7655492 -0.0001705793 -0.00021729303 -3.6871824e-05 -0.00025757303 -2.7655492 0 Loop time of 1.37821 on 1 procs for 598 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76534207215 -2.76554919007 -2.76554919007 Force two-norm initial, final = 0.0278607 5.25591e-07 Force max component initial, final = 0.0269458 3.57336e-07 Final line search alpha, max atom move = 1 3.57336e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2865 | 1.2865 | 1.2865 | 0.0 | 93.34 Neigh | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.14 Comm | 0.01543 | 0.01543 | 0.01543 | 0.0 | 1.12 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.04 Other | | 0.07361 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272522 -2.7672044 -2.7672044 -6.2130851 -1.0227865 0.049752293 -17.666221 -2.7672044 0 272600 -2.7673744 -2.7673744 -0.59108311 0.25486706 -1.1248652 -0.90325116 -2.7673744 0 272700 -2.7673802 -2.7673802 0.18366766 -0.026775401 0.35499017 0.22278822 -2.7673802 0 272800 -2.7673809 -2.7673809 -0.16373096 -0.26692429 -0.086656583 -0.13761199 -2.7673809 0 272900 -2.7673811 -2.7673811 -0.023198395 -0.054421385 0.0019797293 -0.017153528 -2.7673811 0 273000 -2.7673812 -2.7673812 0.017348668 0.027248556 0.0054261771 0.019371271 -2.7673812 0 273100 -2.7673812 -2.7673812 -0.0002973716 0.013519827 -0.0057231067 -0.0086888349 -2.7673812 0 273200 -2.7673812 -2.7673812 -0.0012713763 -0.00067145666 -7.6338972e-05 -0.0030663334 -2.7673812 0 273257 -2.7673812 -2.7673812 -2.4501989e-06 -2.6022556e-05 6.3603821e-06 1.2311577e-05 -2.7673812 0 Loop time of 1.58922 on 1 procs for 735 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76720439564 -2.76738116663 -2.76738116663 Force two-norm initial, final = 0.0254128 1.18736e-07 Force max component initial, final = 0.0244941 3.60595e-08 Final line search alpha, max atom move = 0.5 1.80297e-08 Iterations, force evaluations = 735 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 94.62 Neigh | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.05 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 1.17 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.05 Other | | 0.06512 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 273257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273257 -2.7687498 -2.7687498 -4.7712377 -0.89816187 0.69805195 -14.113603 -2.7687498 0 273300 -2.7688585 -2.7688585 0.8306138 1.4047185 0.8513162 0.23580672 -2.7688585 0 273400 -2.7688621 -2.7688621 -0.064447268 -0.098527585 0.10193776 -0.19675198 -2.7688621 0 273500 -2.7688624 -2.7688624 -0.06940817 -0.075250477 0.058007896 -0.19098193 -2.7688624 0 273600 -2.7688625 -2.7688625 -0.015593519 0.0091767458 0.013108448 -0.069065749 -2.7688625 0 273700 -2.7688626 -2.7688626 -0.007155661 -0.0088051845 -0.0065151164 -0.006146682 -2.7688626 0 273800 -2.7688626 -2.7688626 -0.0017903277 -0.0020316465 0.0006887034 -0.0040280401 -2.7688626 0 273900 -2.7688626 -2.7688626 -4.1713866e-05 -8.238222e-05 0.00033308991 -0.00037584929 -2.7688626 0 274000 -2.7688626 -2.7688626 -1.1970474e-05 -2.1163738e-06 -2.0623336e-05 -1.3171711e-05 -2.7688626 0 274070 -2.7688626 -2.7688626 -3.9377735e-06 1.5660587e-06 -8.7855323e-06 -4.5938469e-06 -2.7688626 0 Loop time of 1.88381 on 1 procs for 813 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76874978735 -2.76886257814 -2.76886257814 Force two-norm initial, final = 0.020342 1.39649e-08 Force max component initial, final = 0.0195591 1.21708e-08 Final line search alpha, max atom move = 1 1.21708e-08 Iterations, force evaluations = 813 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7887 | 1.7887 | 1.7887 | 0.0 | 94.95 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.04 Comm | 0.020743 | 0.020743 | 0.020743 | 0.0 | 1.10 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.04 Other | | 0.07258 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274070 -2.7697109 -2.7697109 -2.8715664 -1.634826 1.4506617 -8.4305349 -2.7697109 0 274100 -2.7697475 -2.7697475 -0.31862761 0.30710663 0.26295005 -1.5259395 -2.7697475 0 274200 -2.7697501 -2.7697501 0.013422973 0.019970848 0.016705462 0.0035926076 -2.7697501 0 274300 -2.7697501 -2.7697501 0.0091524044 0.016318803 0.0083155925 0.0028228181 -2.7697501 0 274400 -2.7697501 -2.7697501 0.0025855967 0.003551982 -0.0053625274 0.0095673355 -2.7697501 0 274500 -2.7697501 -2.7697501 -0.00028966198 -0.00011298998 -0.00045902069 -0.00029697528 -2.7697501 0 274600 -2.7697501 -2.7697501 -5.9501022e-07 -1.2717915e-06 -1.2424042e-06 7.2916497e-07 -2.7697501 0 274700 -2.7697501 -2.7697501 -1.8433301e-09 -1.2250229e-09 3.7512642e-09 -8.0562316e-09 -2.7697501 0 274739 -2.7697501 -2.7697501 -1.1523294e-10 -2.4013252e-10 -9.4412637e-11 -1.1153672e-11 -2.7697501 0 Loop time of 1.56042 on 1 procs for 669 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76971094987 -2.76975009561 -2.76975009561 Force two-norm initial, final = 0.012492 4.27453e-13 Force max component initial, final = 0.0116791 3.32599e-13 Final line search alpha, max atom move = 1 3.32599e-13 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4832 | 1.4832 | 1.4832 | 0.0 | 95.05 Neigh | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.07 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 1.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.05775 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274739 -2.7698931 -2.7698931 -0.54180161 -2.616801 2.2300309 -1.2386347 -2.7698931 0 274800 -2.7698942 -2.7698942 -0.10659122 -0.045411015 -0.10591764 -0.16844499 -2.7698942 0 274900 -2.7698943 -2.7698943 -0.045116371 -0.040416567 -0.041133965 -0.053798581 -2.7698943 0 275000 -2.7698943 -2.7698943 -0.0072619707 -0.0097595454 -0.0063605281 -0.0056658385 -2.7698943 0 275100 -2.7698943 -2.7698943 -0.00026317885 -0.00033316786 -0.00029131272 -0.00016505596 -2.7698943 0 275200 -2.7698943 -2.7698943 -3.7179898e-05 0.00010774956 -0.00039499625 0.000175707 -2.7698943 0 275229 -2.7698943 -2.7698943 0.00022421122 0.00020188873 0.00041526447 5.5480473e-05 -2.7698943 0 Loop time of 1.20674 on 1 procs for 490 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76989310559 -2.76989425794 -2.76989425794 Force two-norm initial, final = 0.00508389 6.69451e-07 Force max component initial, final = 0.00362442 5.75084e-07 Final line search alpha, max atom move = 1 5.75084e-07 Iterations, force evaluations = 490 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 1.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.016229 | 0.016229 | 0.016229 | 0.0 | 1.34 Other | | 0.03949 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 275229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275229 -2.7693297 -2.7693297 1.9657726 -2.9399785 2.926453 5.9108433 -2.7693297 0 275300 -2.7693476 -2.7693476 0.010090158 -0.12320447 -0.092797068 0.24627201 -2.7693476 0 275400 -2.769348 -2.769348 -0.021514864 -0.020453207 -0.017952451 -0.026138934 -2.769348 0 275500 -2.769348 -2.769348 0.0021440771 0.0023037073 0.007689003 -0.0035604791 -2.769348 0 275600 -2.769348 -2.769348 0.0031118008 0.0054096103 0.00014303112 0.003782761 -2.769348 0 275700 -2.769348 -2.769348 -1.4061392e-05 0.00030003064 -3.8833958e-05 -0.00030338085 -2.769348 0 275754 -2.769348 -2.769348 1.4848997e-05 6.2088538e-06 3.5058481e-05 3.2796567e-06 -2.769348 0 Loop time of 1.44968 on 1 procs for 525 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76932967689 -2.76934797968 -2.76934797968 Force two-norm initial, final = 0.0102609 2.93225e-07 Force max component initial, final = 0.00818658 5.21159e-08 Final line search alpha, max atom move = 0.5 2.6058e-08 Iterations, force evaluations = 525 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 94.23 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.08 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 1.05 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.04 Other | | 0.06663 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275754 -2.7682577 -2.7682577 3.8488294 -3.0045831 3.2892323 11.261839 -2.7682577 0 275800 -2.7683178 -2.7683178 0.083509243 -0.42925539 -0.18599205 0.86577517 -2.7683178 0 275900 -2.7683195 -2.7683195 0.019165809 0.022759753 0.12638261 -0.091644934 -2.7683195 0 276000 -2.7683195 -2.7683195 0.0015588267 0.0071284982 -0.0061030171 0.0036509991 -2.7683195 0 276100 -2.7683196 -2.7683196 -0.0054273725 -0.0073393402 0.0020503884 -0.010993166 -2.7683196 0 276200 -2.7683196 -2.7683196 4.7112259e-05 6.4560432e-05 0.00010446045 -2.7684107e-05 -2.7683196 0 276300 -2.7683196 -2.7683196 0.00013488942 0.00015340173 0.00013416055 0.00011710598 -2.7683196 0 276400 -2.7683196 -2.7683196 5.3863958e-06 5.1587516e-06 4.4988775e-06 6.5015582e-06 -2.7683196 0 276463 -2.7683196 -2.7683196 5.8474262e-09 1.3662797e-08 -5.3251296e-10 4.411995e-09 -2.7683196 0 Loop time of 1.93216 on 1 procs for 709 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76825770131 -2.76831955479 -2.76831955479 Force two-norm initial, final = 0.0173299 3.46325e-11 Force max component initial, final = 0.0155997 1.89336e-11 Final line search alpha, max atom move = 0.5 9.46681e-12 Iterations, force evaluations = 709 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8385 | 1.8385 | 1.8385 | 0.0 | 95.15 Neigh | 0.0029581 | 0.0029581 | 0.0029581 | 0.0 | 0.15 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 1.08 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.06895 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 276463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276463 -2.7672258 -2.7672258 3.9460714 0.84859349 -0.17756694 11.167188 -2.7672258 0 276500 -2.7672821 -2.7672821 -0.36335083 -0.22567036 -0.30087981 -0.56350233 -2.7672821 0 276600 -2.7672851 -2.7672851 -0.043120986 -0.020209117 0.068452556 -0.1776064 -2.7672851 0 276700 -2.7672851 -2.7672851 0.040972086 0.044441648 0.050415167 0.028059443 -2.7672851 0 276800 -2.7672851 -2.7672851 -0.0018713047 0.0003892985 -0.0042154603 -0.0017877524 -2.7672851 0 276900 -2.7672851 -2.7672851 0.00084484991 0.001173911 0.00026091083 0.0010997279 -2.7672851 0 277000 -2.7672851 -2.7672851 -0.00014430946 -0.00036203878 -0.00012008009 4.9190488e-05 -2.7672851 0 277100 -2.7672851 -2.7672851 6.9548485e-05 1.9767189e-05 -2.5537009e-05 0.00021441527 -2.7672851 0 277179 -2.7672851 -2.7672851 2.9787449e-07 -6.5887241e-06 5.3448182e-06 2.1375294e-06 -2.7672851 0 Loop time of 2.00717 on 1 procs for 716 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76722579649 -2.76728510991 -2.76728510991 Force two-norm initial, final = 0.0160961 4.01871e-08 Force max component initial, final = 0.0154724 9.13122e-09 Final line search alpha, max atom move = 0.5 4.56561e-09 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9156 | 1.9156 | 1.9156 | 0.0 | 95.44 Neigh | 0.0022154 | 0.0022154 | 0.0022154 | 0.0 | 0.11 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 1.03 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.04 Other | | 0.06763 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277179 -2.765824 -2.765824 5.433489 -2.0804215 2.8533745 15.527514 -2.765824 0 277200 -2.7659179 -2.7659179 0.53208797 -0.14515565 0.45494793 1.2864716 -2.7659179 0 277300 -2.7659342 -2.7659342 0.089986235 0.19172845 -0.0013396395 0.07956989 -2.7659342 0 277400 -2.7659344 -2.7659344 -0.022083646 0.11438014 -0.094060691 -0.086570383 -2.7659344 0 277500 -2.7659346 -2.7659346 -0.010239894 0.042180417 -0.022325273 -0.050574826 -2.7659346 0 277600 -2.7659346 -2.7659346 -0.0066865756 -0.0016058475 -0.0039474498 -0.014506429 -2.7659346 0 277700 -2.7659346 -2.7659346 0.018487837 0.0078758448 0.01379586 0.033791807 -2.7659346 0 277800 -2.7659346 -2.7659346 -0.0033315399 -0.002331119 -0.002671242 -0.0049922588 -2.7659346 0 277900 -2.7659346 -2.7659346 2.4914849e-06 0.00089510063 -0.0019303841 0.0010427579 -2.7659346 0 277953 -2.7659346 -2.7659346 4.6528275e-05 0.00010350702 -0.00012802588 0.00016410369 -2.7659346 0 Loop time of 1.95618 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7658239769 -2.76593460532 -2.76593460532 Force two-norm initial, final = 0.0228438 4.14834e-07 Force max component initial, final = 0.0215193 2.27416e-07 Final line search alpha, max atom move = 1 2.27416e-07 Iterations, force evaluations = 774 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8535 | 1.8535 | 1.8535 | 0.0 | 94.75 Neigh | 0.0026307 | 0.0026307 | 0.0026307 | 0.0 | 0.13 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 1.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.04 Other | | 0.07627 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 277953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277953 -2.7644887 -2.7644887 5.2528243 -2.3438119 2.6012466 15.501038 -2.7644887 0 278000 -2.7645925 -2.7645925 0.25183879 0.61505735 0.0040459693 0.13641304 -2.7645925 0 278100 -2.7645972 -2.7645972 0.017490664 0.030455797 0.0021446707 0.019871525 -2.7645972 0 278200 -2.7645972 -2.7645972 0.0005289011 0.0047960754 -0.0029934987 -0.00021587334 -2.7645972 0 278300 -2.7645972 -2.7645972 0.00015031512 -8.1405092e-05 6.8564309e-05 0.00046378614 -2.7645972 0 278308 -2.7645972 -2.7645972 -1.4713276e-07 -2.0238157e-06 -2.6667376e-07 1.8490912e-06 -2.7645972 0 Loop time of 1.0451 on 1 procs for 355 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76448872771 -2.76459717518 -2.76459717518 Force two-norm initial, final = 0.0227896 7.93695e-08 Force max component initial, final = 0.0214902 1.88089e-08 Final line search alpha, max atom move = 0.5 9.40444e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99579 | 0.99579 | 0.99579 | 0.0 | 95.28 Neigh | 0.0028257 | 0.0028257 | 0.0028257 | 0.0 | 0.27 Comm | 0.010756 | 0.010756 | 0.010756 | 0.0 | 1.03 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.04 Other | | 0.03528 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 278308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278308 -2.763289 -2.763289 4.7939404 -2.0523084 2.2402688 14.193861 -2.763289 0 278400 -2.7633791 -2.7633791 0.36388168 0.25213816 0.44263811 0.39686877 -2.7633791 0 278500 -2.7633794 -2.7633794 -0.012492313 -0.010696215 -0.0095123003 -0.017268424 -2.7633794 0 278600 -2.7633794 -2.7633794 0.00046986013 0.00038792165 -0.00041007108 0.0014317298 -2.7633794 0 278700 -2.7633794 -2.7633794 -1.2943172e-05 5.079392e-06 -7.5021412e-05 3.1112505e-05 -2.7633794 0 278728 -2.7633794 -2.7633794 -1.1781899e-05 -7.7539906e-06 -9.3472514e-06 -1.8244456e-05 -2.7633794 0 Loop time of 1.81827 on 1 procs for 420 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76328903893 -2.76337936502 -2.76337936502 Force two-norm initial, final = 0.0208123 3.83044e-08 Force max component initial, final = 0.0196849 2.53017e-08 Final line search alpha, max atom move = 1 2.53017e-08 Iterations, force evaluations = 420 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7183 | 1.7183 | 1.7183 | 0.0 | 94.50 Neigh | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.13 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 1.31 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.02 Other | | 0.07335 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 278728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278728 -2.7622815 -2.7622815 3.8892446 -2.0362325 1.672919 12.031047 -2.7622815 0 278800 -2.7623458 -2.7623458 0.12691906 0.37728937 0.23439136 -0.23092356 -2.7623458 0 278900 -2.7623467 -2.7623467 -0.13732008 -0.088873059 -0.19675184 -0.12633535 -2.7623467 0 279000 -2.7623468 -2.7623468 0.041267854 0.053516391 0.030712358 0.039574814 -2.7623468 0 279100 -2.7623468 -2.7623468 0.013218253 0.015914997 0.016111429 0.0076283333 -2.7623468 0 279200 -2.7623468 -2.7623468 2.3285279e-05 0.0002209652 0.00057821722 -0.00072932659 -2.7623468 0 279242 -2.7623468 -2.7623468 -6.5573396e-05 -0.0002315734 -0.00023012348 0.00026497669 -2.7623468 0 Loop time of 1.68211 on 1 procs for 514 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76228154632 -2.76234681303 -2.76234681303 Force two-norm initial, final = 0.0176527 6.84326e-07 Force max component initial, final = 0.0166909 3.67599e-07 Final line search alpha, max atom move = 1 3.67599e-07 Iterations, force evaluations = 514 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5899 | 1.5899 | 1.5899 | 0.0 | 94.52 Neigh | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.11 Comm | 0.013857 | 0.013857 | 0.013857 | 0.0 | 0.82 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.03 Other | | 0.076 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279242 -2.761488 -2.761488 3.21268 -1.3568644 1.3917736 9.6031309 -2.761488 0 279300 -2.7615277 -2.7615277 0.095673795 0.28829956 -0.035342999 0.034064819 -2.7615277 0 279400 -2.7615296 -2.7615296 0.12154975 0.25287368 0.13224927 -0.0204737 -2.7615296 0 279500 -2.7615298 -2.7615298 0.030862773 -0.01963568 0.080552804 0.031671194 -2.7615298 0 279600 -2.7615298 -2.7615298 0.0022630467 0.00065618572 0.0035048364 0.0026281178 -2.7615298 0 279700 -2.7615298 -2.7615298 0.00030897221 0.0025038616 -0.0029077592 0.0013308142 -2.7615298 0 279800 -2.7615298 -2.7615298 0.00016369632 6.2723499e-05 0.00026295836 0.0001654071 -2.7615298 0 279900 -2.7615298 -2.7615298 6.3324152e-06 1.0699709e-05 2.2443417e-06 6.0531945e-06 -2.7615298 0 279953 -2.7615298 -2.7615298 -4.3624281e-09 1.5701456e-06 -2.226701e-06 6.4346809e-07 -2.7615298 0 Loop time of 1.84953 on 1 procs for 711 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 = -2.76148804228 -2.76152981411 -2.76152981411 Force two-norm initial, final = 0.0140422 3.9518e-09 Force max component initial, final = 0.0133265 3.09068e-09 Final line search alpha, max atom move = 0.5 1.54534e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7269 | 1.7269 | 1.7269 | 0.0 | 93.37 Neigh | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.11 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 1.13 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.04 Other | | 0.09888 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279953 -2.7609222 -2.7609222 2.65661 -0.65744839 1.2089667 7.4183118 -2.7609222 0 280000 -2.7609444 -2.7609444 -0.17567001 -0.12246838 -0.030660682 -0.37388099 -2.7609444 0 280100 -2.7609457 -2.7609457 0.026301972 0.06256024 0.060413914 -0.044068238 -2.7609457 0 280200 -2.7609458 -2.7609458 0.024752024 0.021341087 0.026282545 0.02663244 -2.7609458 0 280300 -2.7609458 -2.7609458 0.0073069181 -0.028536513 -0.002215214 0.052672482 -2.7609458 0 280400 -2.7609458 -2.7609458 0.0068727282 0.0080266422 0.0047278199 0.0078637225 -2.7609458 0 280478 -2.7609458 -2.7609458 0.0001102762 -3.7233056e-05 -0.00010176937 0.00046983102 -2.7609458 0 Loop time of 1.37662 on 1 procs for 525 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 = -2.76092218152 -2.76094578069 -2.76094578069 Force two-norm initial, final = 0.0107811 6.77668e-07 Force max component initial, final = 0.0102971 6.52158e-07 Final line search alpha, max atom move = 1 6.52158e-07 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.306 | 1.306 | 1.306 | 0.0 | 94.87 Neigh | 0.002131 | 0.002131 | 0.002131 | 0.0 | 0.15 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 1.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.04 Other | | 0.05232 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280478 -2.760581 -2.760581 1.0348887 -0.83191365 0.27448543 3.6620943 -2.760581 0 280500 -2.7605875 -2.7605875 -0.095158441 -0.15440929 -0.059757457 -0.071308574 -2.7605875 0 280600 -2.7605881 -2.7605881 -0.0024486403 -0.00059487591 -0.0047314243 -0.0020196207 -2.7605881 0 280700 -2.7605881 -2.7605881 -2.354373e-05 0.00012322104 -0.0002023092 8.4569661e-06 -2.7605881 0 280797 -2.7605881 -2.7605881 -7.3516382e-06 -1.1597525e-06 -1.8847483e-05 -2.0476791e-06 -2.7605881 0 Loop time of 0.971774 on 1 procs for 319 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76058104598 -2.76058813505 -2.76058813505 Force two-norm initial, final = 0.00542842 2.65325e-08 Force max component initial, final = 0.00508422 2.61688e-08 Final line search alpha, max atom move = 1 2.61688e-08 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91481 | 0.91481 | 0.91481 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091753 | 0.0091753 | 0.0091753 | 0.0 | 0.94 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.04 Other | | 0.04739 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280797 -2.7604581 -2.7604581 0.49529103 -0.19930263 0.20237481 1.4828009 -2.7604581 0 280800 -2.7604584 -2.7604584 0.73635973 0.85179658 -0.73117049 2.0884531 -2.7604584 0 280900 -2.7604592 -2.7604592 0.0072558372 0.0092574614 0.0087675334 0.0037425169 -2.7604592 0 281000 -2.7604592 -2.7604592 0.00049363314 -0.0014184542 -0.0012045851 0.0041039387 -2.7604592 0 281100 -2.7604592 -2.7604592 -0.00029608212 -0.00078646994 -0.00055605233 0.00045427592 -2.7604592 0 281200 -2.7604592 -2.7604592 1.8102131e-05 7.04426e-05 -0.00011448171 9.8345505e-05 -2.7604592 0 281300 -2.7604592 -2.7604592 3.3153496e-06 -6.9512365e-07 7.6958252e-06 2.9453473e-06 -2.7604592 0 281375 -2.7604592 -2.7604592 -7.0222151e-07 6.4484273e-07 -7.4754523e-07 -2.003962e-06 -2.7604592 0 Loop time of 1.56466 on 1 procs for 578 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76045811552 -2.76045915262 -2.76045915262 Force two-norm initial, final = 0.00216363 3.27603e-09 Force max component initial, final = 0.0020588 2.7824e-09 Final line search alpha, max atom move = 1 2.7824e-09 Iterations, force evaluations = 578 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4891 | 1.4891 | 1.4891 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01708 | 0.01708 | 0.01708 | 0.0 | 1.09 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.04 Other | | 0.0577 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281375 -2.7605559 -2.7605559 -0.025126703 0.23639204 0.33194144 -0.64371359 -2.7605559 0 281400 -2.7605563 -2.7605563 0.025587519 0.030760678 0.043535208 0.0024666707 -2.7605563 0 281500 -2.7605563 -2.7605563 0.00015817823 0.0011738668 5.4114446e-05 -0.00075344656 -2.7605563 0 281600 -2.7605563 -2.7605563 -0.00055988614 -0.00090177146 -0.00036364775 -0.00041423921 -2.7605563 0 281700 -2.7605563 -2.7605563 8.2032696e-05 -2.7292485e-05 0.00016783596 0.00010555461 -2.7605563 0 281731 -2.7605563 -2.7605563 2.7534488e-07 2.633898e-07 4.8699263e-07 7.5652205e-08 -2.7605563 0 Loop time of 0.983843 on 1 procs for 356 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76055594679 -2.76055634178 -2.76055634178 Force two-norm initial, final = 0.00112152 4.48516e-08 Force max component initial, final = 0.000893801 1.34935e-08 Final line search alpha, max atom move = 0.5 6.74676e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93769 | 0.93769 | 0.93769 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 1.06 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.04 Other | | 0.03524 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 281731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281731 -2.7608698 -2.7608698 -1.2226846 0.5362006 -0.50243454 -3.7018198 -2.7608698 0 281800 -2.7608763 -2.7608763 0.24465323 0.11247633 0.41778038 0.20370297 -2.7608763 0 281900 -2.7608765 -2.7608765 0.0082722712 0.00621117 0.011378837 0.0072268067 -2.7608765 0 282000 -2.7608765 -2.7608765 0.015280137 0.024423322 0.0081846744 0.013232415 -2.7608765 0 282100 -2.7608765 -2.7608765 -0.0019665067 -0.0094518995 0.0011142335 0.0024381458 -2.7608765 0 282200 -2.7608765 -2.7608765 6.9864086e-05 0.00016755246 5.8797104e-05 -1.6757308e-05 -2.7608765 0 282256 -2.7608765 -2.7608765 -2.5716299e-05 -7.1089928e-05 -2.8264556e-05 2.2205587e-05 -2.7608765 0 Loop time of 1.44224 on 1 procs for 525 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 = -2.76086976025 -2.76087649024 -2.76087649024 Force two-norm initial, final = 0.00540869 1.26819e-07 Force max component initial, final = 0.00513997 9.86972e-08 Final line search alpha, max atom move = 1 9.86972e-08 Iterations, force evaluations = 525 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 1.10 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.016428 | 0.016428 | 0.016428 | 0.0 | 1.14 Other | | 0.05314 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 282256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282256 -2.7613991 -2.7613991 -2.0332943 0.87777979 -0.83845079 -6.139212 -2.7613991 0 282300 -2.7614166 -2.7614166 0.49394983 0.80730254 0.41163154 0.26291542 -2.7614166 0 282400 -2.7614178 -2.7614178 -0.13513596 -0.069330968 -0.18754052 -0.1485364 -2.7614178 0 282500 -2.761418 -2.761418 0.058296306 0.045147136 0.077030719 0.052711062 -2.761418 0 282600 -2.761418 -2.761418 -0.03188948 -0.044240956 -0.037990803 -0.01343668 -2.761418 0 282700 -2.761418 -2.761418 -0.011281928 -0.023476793 -0.0053941127 -0.0049748778 -2.761418 0 282800 -2.761418 -2.761418 -0.0014511854 -0.0037446895 -0.00068381392 7.4947398e-05 -2.761418 0 282900 -2.761418 -2.761418 0.00044472896 0.00073768831 9.8073727e-05 0.00049842486 -2.761418 0 282960 -2.761418 -2.761418 7.2205116e-06 3.091603e-05 -1.4687234e-05 5.4327395e-06 -2.761418 0 Loop time of 2.10753 on 1 procs for 704 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76139908475 -2.76141798098 -2.76141798098 Force two-norm initial, final = 0.00896966 9.81403e-08 Force max component initial, final = 0.00852344 4.29146e-08 Final line search alpha, max atom move = 0.5 2.14573e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.018 | 2.018 | 2.018 | 0.0 | 95.75 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.05 Comm | 0.020328 | 0.020328 | 0.020328 | 0.0 | 0.96 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.06717 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282960 -2.7621436 -2.7621436 -2.9800385 1.1533633 -1.5958177 -8.4976611 -2.7621436 0 283000 -2.7621776 -2.7621776 0.0028331242 0.40627466 0.061246121 -0.45902141 -2.7621776 0 283100 -2.7621802 -2.7621802 0.075016686 -0.20508397 0.30528589 0.12484814 -2.7621802 0 283200 -2.7621806 -2.7621806 -0.0037573387 -0.020990524 -0.0005357118 0.010254219 -2.7621806 0 283300 -2.7621806 -2.7621806 -0.012625389 -0.052146637 0.026376314 -0.012105843 -2.7621806 0 283400 -2.7621806 -2.7621806 -0.0029558207 -0.0017760468 -0.014368606 0.0072771907 -2.7621806 0 283500 -2.7621806 -2.7621806 -0.00016773077 0.0010514637 -0.0029594744 0.0014048183 -2.7621806 0 283600 -2.7621806 -2.7621806 0.00011645217 0.00010970837 -0.00013124519 0.00037089334 -2.7621806 0 283700 -2.7621806 -2.7621806 5.2275168e-05 2.1775149e-05 2.8675189e-05 0.00010637517 -2.7621806 0 283800 -2.7621806 -2.7621806 1.4354846e-05 1.0363149e-05 1.01442e-05 2.2557189e-05 -2.7621806 0 283834 -2.7621806 -2.7621806 1.1636163e-06 -3.4775226e-06 -2.6215269e-06 9.5898983e-06 -2.7621806 0 Loop time of 1.84632 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7621436155 -2.76218059364 -2.76218059364 Force two-norm initial, final = 0.0124986 1.47099e-08 Force max component initial, final = 0.0117959 1.33121e-08 Final line search alpha, max atom move = 1 1.33121e-08 Iterations, force evaluations = 874 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7497 | 1.7497 | 1.7497 | 0.0 | 94.77 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 1.22 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.05 Other | | 0.0723 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283834 -2.7631077 -2.7631077 -3.166368 2.0273369 -1.516633 -10.009808 -2.7631077 0 283900 -2.7631594 -2.7631594 -0.10078262 -0.41300937 -0.21081513 0.32147662 -2.7631594 0 284000 -2.7631623 -2.7631623 0.23035803 0.26020241 0.29003452 0.14083716 -2.7631623 0 284100 -2.7631626 -2.7631626 -0.0011660435 0.037666619 -0.0080186096 -0.033146139 -2.7631626 0 284200 -2.7631627 -2.7631627 -0.013265026 -0.029373975 -0.0039392835 -0.0064818198 -2.7631627 0 284300 -2.7631627 -2.7631627 -0.0023675835 -0.0038472711 0.0036707414 -0.0069262208 -2.7631627 0 284400 -2.7631627 -2.7631627 -0.0079374438 -0.0061092048 -0.014051553 -0.0036515733 -2.7631627 0 284500 -2.7631627 -2.7631627 -0.00050985794 -0.001715056 -0.0022497648 0.002435247 -2.7631627 0 284600 -2.7631627 -2.7631627 -0.0016055908 -0.0013791118 -0.00087155295 -0.0025661076 -2.7631627 0 284700 -2.7631627 -2.7631627 -0.00010191212 -0.00021198832 -5.1844492e-05 -4.1903547e-05 -2.7631627 0 284751 -2.7631627 -2.7631627 0.0001432303 0.00010500865 0.00026652847 5.8153793e-05 -2.7631627 0 Loop time of 1.92746 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 = -2.76310773879 -2.76316266834 -2.76316266834 Force two-norm initial, final = 0.0148258 4.06395e-07 Force max component initial, final = 0.0138917 3.69809e-07 Final line search alpha, max atom move = 1 3.69809e-07 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8254 | 1.8254 | 1.8254 | 0.0 | 94.70 Neigh | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 0.12 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 1.21 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.05 Other | | 0.07528 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284751 -2.76426 -2.76426 -4.107481 1.7364231 -1.8665637 -12.192303 -2.76426 0 284800 -2.7643363 -2.7643363 -0.3759789 -0.38006566 -0.37306253 -0.37480851 -2.7643363 0 284900 -2.7643393 -2.7643393 0.19300317 0.15723501 0.19130714 0.23046737 -2.7643393 0 285000 -2.7643394 -2.7643394 -0.063428415 0.0058841416 -0.037991254 -0.15817813 -2.7643394 0 285100 -2.7643394 -2.7643394 0.0039799658 -0.031187367 0.010146606 0.032980658 -2.7643394 0 285200 -2.7643394 -2.7643394 0.00077924345 -0.00060778301 0.002145041 0.00080047238 -2.7643394 0 285266 -2.7643394 -2.7643394 0.00021162086 -9.4629488e-05 0.00066353127 6.596081e-05 -2.7643394 0 Loop time of 1.28534 on 1 procs for 515 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76426003217 -2.76433944022 -2.76433944022 Force two-norm initial, final = 0.0178579 9.7958e-07 Force max component initial, final = 0.0169161 9.20356e-07 Final line search alpha, max atom move = 1 9.20356e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 95.44 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 0.15 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 1.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.04 Other | | 0.04258 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285266 -2.7655568 -2.7655568 -4.8523908 1.3960694 -2.1588335 -13.794408 -2.7655568 0 285300 -2.7656501 -2.7656501 -0.47292624 -0.72510654 -0.23562943 -0.45804275 -2.7656501 0 285400 -2.7656567 -2.7656567 -0.097890617 -0.21390351 -0.086808146 0.0070398017 -2.7656567 0 285500 -2.7656568 -2.7656568 -0.0048215325 0.01548595 0.029766067 -0.059716614 -2.7656568 0 285600 -2.7656568 -2.7656568 0.0074764916 0.0091844848 0.0077401312 0.0055048587 -2.7656568 0 285700 -2.7656568 -2.7656568 -0.0090581228 -0.010843591 -0.010032111 -0.0062986667 -2.7656568 0 285800 -2.7656568 -2.7656568 0.00026299724 -0.00037912388 0.001095983 7.2132605e-05 -2.7656568 0 285900 -2.7656568 -2.7656568 1.245138e-05 3.5138291e-05 -6.3852241e-06 8.6010747e-06 -2.7656568 0 286000 -2.7656568 -2.7656568 1.6291245e-07 -1.698215e-06 4.4570027e-08 2.1423824e-06 -2.7656568 0 286014 -2.7656568 -2.7656568 -7.3656816e-08 -2.844785e-07 -5.4859782e-07 6.1210587e-07 -2.7656568 0 Loop time of 1.66685 on 1 procs for 748 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76555679383 -2.76565677243 -2.76565677243 Force two-norm initial, final = 0.0200926 2.73918e-09 Force max component initial, final = 0.0191327 8.49007e-10 Final line search alpha, max atom move = 0.5 4.24503e-10 Iterations, force evaluations = 748 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 95.01 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.05 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 1.16 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.04 Other | | 0.06229 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 286014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286014 -2.7669096 -2.7669096 -4.5719752 2.1514581 -2.3894517 -13.477932 -2.7669096 0 286100 -2.7670064 -2.7670064 0.56441996 0.85976824 0.94943078 -0.11593913 -2.7670064 0 286200 -2.7670097 -2.7670097 -0.046215597 -0.2079138 -0.033885555 0.10315256 -2.7670097 0 286300 -2.76701 -2.76701 -0.011816341 -0.070867841 0.041556148 -0.0061373294 -2.76701 0 286400 -2.76701 -2.76701 0.034233477 0.035479174 0.061240856 0.0059804001 -2.76701 0 286500 -2.76701 -2.76701 -0.0099781194 0.012283347 -0.0077964279 -0.034421278 -2.76701 0 286600 -2.76701 -2.76701 -0.0040602653 -0.0052643222 -0.0050236834 -0.0018927904 -2.76701 0 286700 -2.76701 -2.76701 1.9326558e-05 -6.634991e-05 -3.7668741e-05 0.00016199833 -2.76701 0 286723 -2.76701 -2.76701 -2.43359e-07 -9.5282539e-06 7.2702407e-06 1.5279362e-06 -2.76701 0 Loop time of 1.60422 on 1 procs for 709 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76690961532 -2.76701002205 -2.76701002205 Force two-norm initial, final = 0.0198669 1.07231e-07 Force max component initial, final = 0.0186864 2.20289e-08 Final line search alpha, max atom move = 0.5 1.10144e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5219 | 1.5219 | 1.5219 | 0.0 | 94.87 Neigh | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.10 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 1.43 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.05 Other | | 0.05705 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286723 -2.7681532 -2.7681532 -4.1090389 2.241649 -2.4869836 -12.081782 -2.7681532 0 286800 -2.7682313 -2.7682313 -0.17406174 0.23946973 0.0043240297 -0.76597899 -2.7682313 0 286900 -2.7682343 -2.7682343 -0.11005861 -0.2081781 -0.010579914 -0.11141783 -2.7682343 0 287000 -2.7682344 -2.7682344 -0.059346728 -0.091062219 -0.050985795 -0.035992172 -2.7682344 0 287100 -2.7682344 -2.7682344 -0.018515556 -0.00035695268 -0.034290209 -0.020899505 -2.7682344 0 287200 -2.7682344 -2.7682344 -0.0025960712 -0.0045354431 -0.00079629881 -0.0024564718 -2.7682344 0 287300 -2.7682344 -2.7682344 -0.004425701 -0.00014717698 0.00099180496 -0.014121731 -2.7682344 0 287400 -2.7682344 -2.7682344 -0.00035192876 -0.00081462957 -0.0006211258 0.00037996909 -2.7682344 0 287500 -2.7682344 -2.7682344 -0.0024021546 -0.0042513848 -0.002903168 -5.191098e-05 -2.7682344 0 287600 -2.7682344 -2.7682344 -9.7954702e-05 -0.00017912161 -5.5079652e-05 -5.9662848e-05 -2.7682344 0 287619 -2.7682344 -2.7682344 -6.6063632e-05 3.4759413e-06 -0.00019893838 -2.7284586e-06 -2.7682344 0 Loop time of 2.41201 on 1 procs for 896 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76815320832 -2.76823443868 -2.76823443868 Force two-norm initial, final = 0.0179715 4.68406e-07 Force max component initial, final = 0.0167447 2.75662e-07 Final line search alpha, max atom move = 0.5 1.37831e-07 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2539 | 2.2539 | 2.2539 | 0.0 | 93.45 Neigh | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.10 Comm | 0.036031 | 0.036031 | 0.036031 | 0.0 | 1.49 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.04 Other | | 0.1187 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287619 -2.7690494 -2.7690494 -2.8966869 2.2673867 -2.3757577 -8.5816897 -2.7690494 0 287700 -2.7690897 -2.7690897 -0.22172904 -0.4923052 -0.31631586 0.14343393 -2.7690897 0 287800 -2.7690904 -2.7690904 0.091154073 0.099512303 0.045313294 0.12863662 -2.7690904 0 287900 -2.7690904 -2.7690904 -0.0066268664 0.0078562438 -0.025367543 -0.0023693 -2.7690904 0 288000 -2.7690904 -2.7690904 0.0085165811 0.013504547 -0.0039714348 0.016016631 -2.7690904 0 288100 -2.7690904 -2.7690904 -0.0010082409 -0.0012295573 -0.00086007476 -0.00093509061 -2.7690904 0 288200 -2.7690904 -2.7690904 2.404929e-05 6.2165394e-06 4.4983594e-05 2.0947738e-05 -2.7690904 0 288300 -2.7690904 -2.7690904 -5.1196711e-07 -2.965373e-07 -2.3754048e-06 1.1360408e-06 -2.7690904 0 288325 -2.7690904 -2.7690904 2.6049451e-10 -1.2131617e-09 2.12807e-09 -1.3342476e-10 -2.7690904 0 Loop time of 2.23276 on 1 procs for 706 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76904938189 -2.76909041763 -2.76909041763 Force two-norm initial, final = 0.0131502 2.85749e-11 Force max component initial, final = 0.0118902 6.52254e-12 Final line search alpha, max atom move = 0.5 3.26127e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1004 | 2.1004 | 2.1004 | 0.0 | 94.07 Neigh | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.04 Comm | 0.04667 | 0.04667 | 0.04667 | 0.0 | 2.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.04 Other | | 0.08374 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 288325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288325 -2.7693415 -2.7693415 -0.86180643 2.248826 -2.1019684 -2.7322769 -2.7693415 0 288400 -2.7693458 -2.7693458 0.039372853 0.045139104 0.044489698 0.028489756 -2.7693458 0 288500 -2.7693458 -2.7693458 0.0093817118 0.011030344 -0.0061730067 0.023287798 -2.7693458 0 288600 -2.7693458 -2.7693458 -0.003749438 -0.00084082542 -0.0051268397 -0.005280649 -2.7693458 0 288685 -2.7693458 -2.7693458 3.2211522e-07 -9.7357748e-06 5.3248363e-06 5.3772841e-06 -2.7693458 0 Loop time of 0.818045 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 = -2.76934145389 -2.76934584501 -2.76934584501 Force two-norm initial, final = 0.00579893 3.14015e-08 Force max component initial, final = 0.00378488 1.3484e-08 Final line search alpha, max atom move = 0.5 6.74198e-09 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77607 | 0.77607 | 0.77607 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097997 | 0.0097997 | 0.0097997 | 0.0 | 1.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.04 Other | | 0.03177 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288685 -2.768877 -2.768877 1.2102446 1.2622635 -1.9095237 4.2779941 -2.768877 0 288700 -2.7688864 -2.7688864 -0.092505335 -0.12504303 0.05980473 -0.2122777 -2.7688864 0 288800 -2.7688876 -2.7688876 -0.011871462 -0.031812485 0.0021001623 -0.0059020624 -2.7688876 0 288900 -2.7688876 -2.7688876 0.0059852856 -0.00099250285 0.0094350355 0.009513324 -2.7688876 0 289000 -2.7688876 -2.7688876 0.00012126497 -4.256477e-05 0.00037442457 3.1935105e-05 -2.7688876 0 289100 -2.7688876 -2.7688876 9.3191422e-06 5.0125121e-05 -8.1361494e-06 -1.4031545e-05 -2.7688876 0 289136 -2.7688876 -2.7688876 4.5618181e-06 6.5779227e-06 -7.6320594e-07 7.8707377e-06 -2.7688876 0 Loop time of 0.999592 on 1 procs for 451 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 = -2.76887703796 -2.76888757599 -2.76888757599 Force two-norm initial, final = 0.00695856 1.45419e-08 Force max component initial, final = 0.00592573 1.09018e-08 Final line search alpha, max atom move = 1 1.09018e-08 Iterations, force evaluations = 451 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94844 | 0.94844 | 0.94844 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 1.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.04 Other | | 0.03878 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 289136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289136 -2.7676823 -2.7676823 4.3716743 1.2045497 -0.62440562 12.534879 -2.7676823 0 289200 -2.7677569 -2.7677569 0.25820634 -0.36731265 -0.24564868 1.3875803 -2.7677569 0 289300 -2.7677578 -2.7677578 0.011096913 -0.026525142 -0.025650075 0.085465956 -2.7677578 0 289400 -2.7677578 -2.7677578 -8.7468984e-05 -0.00023840784 -0.00031282065 0.00028882154 -2.7677578 0 289489 -2.7677578 -2.7677578 -1.4186833e-06 2.3860927e-06 5.6408323e-06 -1.2282975e-05 -2.7677578 0 Loop time of 0.922719 on 1 procs for 353 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76768226136 -2.76775778351 -2.76775778351 Force two-norm initial, final = 0.018124 2.4853e-08 Force max component initial, final = 0.0173643 1.70142e-08 Final line search alpha, max atom move = 0.5 8.50711e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86332 | 0.86332 | 0.86332 | 0.0 | 93.56 Neigh | 0.0027099 | 0.0027099 | 0.0027099 | 0.0 | 0.29 Comm | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 1.05 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.04 Other | | 0.04655 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 289489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289489 -2.7660061 -2.7660061 6.5088062 0.93650383 0.079702592 18.510212 -2.7660061 0 289500 -2.7661335 -2.7661335 -0.37610733 -0.14137397 -0.63890641 -0.34804161 -2.7661335 0 289600 -2.766164 -2.766164 0.23286368 0.55079483 -0.090571021 0.23836723 -2.766164 0 289700 -2.7661649 -2.7661649 -0.054500435 -0.079021326 -0.022573854 -0.061906123 -2.7661649 0 289800 -2.766165 -2.766165 -0.0017152481 -0.032842272 0.026744464 0.0009520634 -2.766165 0 289900 -2.766165 -2.766165 0.0030178576 0.0015940366 0.0022922769 0.0051672594 -2.766165 0 290000 -2.766165 -2.766165 0.00015088376 0.0034317616 0.0069258677 -0.0099049781 -2.766165 0 290100 -2.766165 -2.766165 -0.00013868441 -0.00019464792 -0.00018278913 -3.8616169e-05 -2.766165 0 290171 -2.766165 -2.766165 3.2390746e-05 2.6270104e-05 3.0962669e-05 3.9939463e-05 -2.766165 0 Loop time of 1.48596 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 = -2.76600613344 -2.76616502108 -2.76616502108 Force two-norm initial, final = 0.0266395 9.36286e-08 Force max component initial, final = 0.0256489 5.53394e-08 Final line search alpha, max atom move = 1 5.53394e-08 Iterations, force evaluations = 682 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 94.62 Neigh | 0.0034146 | 0.0034146 | 0.0034146 | 0.0 | 0.23 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 1.23 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.05754 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 290171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290171 -2.7641664 -2.7641664 7.2862919 -0.19882424 0.47795144 21.579748 -2.7641664 0 290200 -2.7643587 -2.7643587 0.25167172 -0.038793688 0.54697195 0.2468369 -2.7643587 0 290300 -2.7643705 -2.7643705 -0.12210634 -0.15798145 -0.066350615 -0.14198696 -2.7643705 0 290400 -2.7643708 -2.7643708 0.062855666 0.016844579 0.10322321 0.068499209 -2.7643708 0 290500 -2.7643708 -2.7643708 -0.028536663 -0.032194151 -0.033753303 -0.019662535 -2.7643708 0 290600 -2.7643708 -2.7643708 -0.00023003317 -0.0014964618 -0.0041341961 0.0049405584 -2.7643708 0 290700 -2.7643708 -2.7643708 0.0014646209 0.0013417185 0.0029082165 0.00014392791 -2.7643708 0 290800 -2.7643708 -2.7643708 -1.0775649e-05 -2.9859839e-05 -6.9924577e-05 6.7457469e-05 -2.7643708 0 290895 -2.7643708 -2.7643708 1.3242811e-07 -8.7495645e-07 1.471369e-06 -1.9912816e-07 -2.7643708 0 Loop time of 1.63457 on 1 procs for 724 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 = -2.76416635976 -2.76437082671 -2.76437082671 Force two-norm initial, final = 0.0310137 2.77227e-09 Force max component initial, final = 0.0299152 2.04057e-09 Final line search alpha, max atom move = 0.5 1.02029e-09 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 94.69 Neigh | 0.0032697 | 0.0032697 | 0.0032697 | 0.0 | 0.20 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 1.18 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.05 Other | | 0.06325 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 290895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290895 -2.7623497 -2.7623497 7.4336858 -0.7318958 0.71031568 22.322637 -2.7623497 0 290900 -2.762488 -2.762488 -11.394559 -9.7794122 -7.1605052 -17.243761 -2.762488 0 291000 -2.7625637 -2.7625637 -0.11114061 -0.068738677 -0.12740595 -0.13727721 -2.7625637 0 291100 -2.762564 -2.762564 -0.056090071 -0.033003738 -0.057412407 -0.077854067 -2.762564 0 291200 -2.7625641 -2.7625641 -0.019845047 -0.012794629 -0.026880684 -0.019859826 -2.7625641 0 291300 -2.7625641 -2.7625641 -0.0016800039 -0.0028069776 -0.0020561321 -0.00017690208 -2.7625641 0 291400 -2.7625641 -2.7625641 0.00016797243 0.00015592896 9.0711211e-05 0.00025727712 -2.7625641 0 291500 -2.7625641 -2.7625641 9.1056098e-06 1.3482277e-05 2.218491e-05 -8.3503571e-06 -2.7625641 0 291600 -2.7625641 -2.7625641 5.1568251e-10 -6.5585207e-09 1.2672328e-08 -4.5667598e-09 -2.7625641 0 291643 -2.7625641 -2.7625641 1.9210977e-08 7.9474969e-08 1.0732884e-07 -1.2917087e-07 -2.7625641 0 Loop time of 2.38543 on 1 procs for 748 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76234973639 -2.76256407604 -2.76256407604 Force two-norm initial, final = 0.0320878 2.9458e-10 Force max component initial, final = 0.0309598 1.79142e-10 Final line search alpha, max atom move = 0.5 8.95712e-11 Iterations, force evaluations = 748 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2268 | 2.2268 | 2.2268 | 0.0 | 93.35 Neigh | 0.0025141 | 0.0025141 | 0.0025141 | 0.0 | 0.11 Comm | 0.05497 | 0.05497 | 0.05497 | 0.0 | 2.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.03 Other | | 0.1002 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 291643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291643 -2.7606934 -2.7606934 7.1658082 -0.92759656 1.0521598 21.372861 -2.7606934 0 291700 -2.7608793 -2.7608793 1.6842109 1.5789306 2.0792397 1.3944623 -2.7608793 0 291800 -2.7608864 -2.7608864 0.14057002 0.60036004 -0.1782547 -0.00039528872 -2.7608864 0 291900 -2.7608867 -2.7608867 -0.067464672 -0.11571477 -0.026431512 -0.060247737 -2.7608867 0 292000 -2.7608868 -2.7608868 -0.010512987 -0.01177166 -0.010920437 -0.008846864 -2.7608868 0 292100 -2.7608868 -2.7608868 0.012447411 0.016371853 0.0137178 0.0072525797 -2.7608868 0 292200 -2.7608868 -2.7608868 -0.00029948138 -0.00071971378 -0.00053431938 0.00035558902 -2.7608868 0 292300 -2.7608868 -2.7608868 -3.5838909e-05 0.00015910453 0.00014581869 -0.00041243994 -2.7608868 0 292335 -2.7608868 -2.7608868 -0.00012568041 -0.00023631078 -0.00022038931 7.9658847e-05 -2.7608868 0 Loop time of 1.6208 on 1 procs for 692 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 = -2.76069340224 -2.7608868123 -2.7608868123 Force two-norm initial, final = 0.0307405 4.7578e-07 Force max component initial, final = 0.0296577 3.28108e-07 Final line search alpha, max atom move = 1 3.28108e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5369 | 1.5369 | 1.5369 | 0.0 | 94.83 Neigh | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 0.19 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 1.16 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.04 Other | | 0.06106 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 292335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292335 -2.7592401 -2.7592401 6.4164089 -1.3580025 0.91050101 19.696728 -2.7592401 0 292400 -2.7593938 -2.7593938 -0.33683546 -0.32030142 0.1263095 -0.81651445 -2.7593938 0 292500 -2.7594001 -2.7594001 0.002499535 -0.0042017214 -0.0083381031 0.02003843 -2.7594001 0 292600 -2.7594001 -2.7594001 -2.171734e-05 -0.037198858 0.027655252 0.0094784542 -2.7594001 0 292691 -2.7594001 -2.7594001 -1.8182487e-05 -1.892833e-05 -1.7270435e-05 -1.8348697e-05 -2.7594001 0 Loop time of 0.9056 on 1 procs for 356 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75924008369 -2.75940012169 -2.75940012169 Force two-norm initial, final = 0.0283191 4.52914e-07 Force max component initial, final = 0.0273456 8.36625e-08 Final line search alpha, max atom move = 0.5 4.18312e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84459 | 0.84459 | 0.84459 | 0.0 | 93.26 Neigh | 0.0024269 | 0.0024269 | 0.0024269 | 0.0 | 0.27 Comm | 0.0098372 | 0.0098372 | 0.0098372 | 0.0 | 1.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.04 Other | | 0.04832 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 292691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292691 -2.7580174 -2.7580174 5.3291664 -1.2804055 0.63689828 16.631007 -2.7580174 0 292700 -2.7581082 -2.7581082 0.33304313 7.5120418 -5.8031643 -0.70974808 -2.7581082 0 292800 -2.7581347 -2.7581347 0.056672809 0.095619825 -0.023461373 0.097859977 -2.7581347 0 292900 -2.758135 -2.758135 0.030652911 -0.057229612 -0.03207739 0.18126574 -2.758135 0 293000 -2.758135 -2.758135 0.013208399 0.008874664 0.02928075 0.0014697844 -2.758135 0 293100 -2.758135 -2.758135 -1.7472935e-05 0.0002386705 -0.00023715327 -5.3936037e-05 -2.758135 0 293200 -2.758135 -2.758135 0.00077917782 0.0039267487 -0.00062018218 -0.00096903302 -2.758135 0 293300 -2.758135 -2.758135 0.00025404417 0.00019680505 0.00033296457 0.00023236287 -2.758135 0 293397 -2.758135 -2.758135 -9.5997967e-09 1.3347344e-07 -1.0364195e-07 -5.8630877e-08 -2.758135 0 Loop time of 1.84448 on 1 procs for 706 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75801736071 -2.75813499927 -2.75813499927 Force two-norm initial, final = 0.0239398 1.95529e-08 Force max component initial, final = 0.0231001 4.84239e-09 Final line search alpha, max atom move = 0.5 2.4212e-09 Iterations, force evaluations = 706 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.744 | 1.744 | 1.744 | 0.0 | 94.55 Neigh | 0.0028787 | 0.0028787 | 0.0028787 | 0.0 | 0.16 Comm | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.99 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.07842 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 293397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293397 -2.7570057 -2.7570057 4.4011111 -1.1791976 0.53751678 13.845014 -2.7570057 0 293400 -2.7570155 -2.7570155 5.3418472 2.5357236 1.3579972 12.131821 -2.7570155 0 293500 -2.7570869 -2.7570869 -0.11075888 -0.20469398 0.14459222 -0.27217489 -2.7570869 0 293600 -2.7570878 -2.7570878 0.036632001 0.032915075 0.019676743 0.057304187 -2.7570878 0 293700 -2.7570879 -2.7570879 -0.045448018 -0.057689706 -0.047920136 -0.030734213 -2.7570879 0 293800 -2.7570879 -2.7570879 0.022356482 0.018424201 0.024057142 0.024588103 -2.7570879 0 293900 -2.7570879 -2.7570879 -0.0045550324 -0.011924658 -0.0010474764 -0.0006929625 -2.7570879 0 294000 -2.7570879 -2.7570879 -9.8887018e-06 3.1986772e-05 4.1486496e-05 -0.00010313937 -2.7570879 0 294100 -2.7570879 -2.7570879 -1.7419542e-07 1.1315973e-06 -1.1835958e-06 -4.7058776e-07 -2.7570879 0 294101 -2.7570879 -2.7570879 -1.7419542e-07 1.1315973e-06 -1.1835958e-06 -4.7058776e-07 -2.7570879 0 Loop time of 1.66445 on 1 procs for 704 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75700568843 -2.75708787479 -2.75708787479 Force two-norm initial, final = 0.0199371 9.96769e-09 Force max component initial, final = 0.0192382 1.9272e-09 Final line search alpha, max atom move = 0.5 9.63602e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 95.05 Neigh | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.10 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 1.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.04 Other | | 0.06108 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294101 -2.7562101 -2.7562101 3.112442 -1.2953479 0.17936229 10.453312 -2.7562101 0 294200 -2.7562596 -2.7562596 -0.4241336 -0.15590986 -0.44354532 -0.67294562 -2.7562596 0 294300 -2.7562598 -2.7562598 0.019059147 0.021430578 -0.0016976547 0.037444519 -2.7562598 0 294400 -2.7562598 -2.7562598 0.00060716493 0.010695372 0.00047014123 -0.0093440185 -2.7562598 0 294500 -2.7562598 -2.7562598 -0.0018133707 -0.0023547418 -9.3099441e-05 -0.0029922709 -2.7562598 0 294600 -2.7562598 -2.7562598 -0.00086103834 -0.00097622102 -0.00081089858 -0.00079599542 -2.7562598 0 294700 -2.7562598 -2.7562598 -3.2944754e-06 -1.9638261e-06 -1.8030529e-05 1.0110929e-05 -2.7562598 0 294714 -2.7562598 -2.7562598 -5.450658e-06 5.5855795e-06 -2.7086063e-05 5.1485095e-06 -2.7562598 0 Loop time of 1.34007 on 1 procs for 613 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75621014125 -2.75625980583 -2.75625980583 Force two-norm initial, final = 0.0151331 3.91698e-08 Force max component initial, final = 0.0145303 3.76589e-08 Final line search alpha, max atom move = 1 3.76589e-08 Iterations, force evaluations = 613 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2692 | 1.2692 | 1.2692 | 0.0 | 94.71 Neigh | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.15 Comm | 0.016023 | 0.016023 | 0.016023 | 0.0 | 1.20 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.05205 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294714 -2.755619 -2.755619 2.5648741 -0.78377328 0.30508523 8.1733104 -2.755619 0 294800 -2.7556477 -2.7556477 -0.45157758 -0.66042139 -0.3312409 -0.36307046 -2.7556477 0 294900 -2.7556484 -2.7556484 0.029861045 -0.0022403966 0.022430037 0.069393495 -2.7556484 0 295000 -2.7556484 -2.7556484 -0.0024803467 0.015395875 -0.0047290835 -0.018107832 -2.7556484 0 295100 -2.7556484 -2.7556484 0.0020357287 0.0002353109 0.0010543514 0.0048175237 -2.7556484 0 295200 -2.7556484 -2.7556484 0.0050002055 0.0028037399 0.0029676709 0.0092292058 -2.7556484 0 295300 -2.7556484 -2.7556484 0.0014986999 0.0013252061 0.0010475921 0.0021233015 -2.7556484 0 295400 -2.7556484 -2.7556484 9.3709418e-05 7.9406038e-05 0.00010200409 9.9718129e-05 -2.7556484 0 295418 -2.7556484 -2.7556484 2.5915482e-06 -2.7682624e-06 -6.8453101e-06 1.7388217e-05 -2.7556484 0 Loop time of 1.54635 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 = -2.75561904905 -2.75564841163 -2.75564841163 Force two-norm initial, final = 0.0117771 3.31998e-08 Force max component initial, final = 0.0113639 2.41761e-08 Final line search alpha, max atom move = 0.5 1.2088e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 94.75 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.10 Comm | 0.018517 | 0.018517 | 0.018517 | 0.0 | 1.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.06031 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295418 -2.7552288 -2.7552288 1.6932768 -0.53078139 0.19673063 5.4138812 -2.7552288 0 295500 -2.7552418 -2.7552418 0.015190471 -0.018663513 0.074227621 -0.0099926949 -2.7552418 0 295600 -2.7552419 -2.7552419 0.0020479719 0.0028680224 -0.0026457044 0.0059215977 -2.7552419 0 295700 -2.7552419 -2.7552419 0.0010166527 0.0039583119 -0.0013794653 0.00047111152 -2.7552419 0 295800 -2.7552419 -2.7552419 -0.0010928892 -0.0010219527 -0.0011787919 -0.0010779229 -2.7552419 0 295900 -2.7552419 -2.7552419 -6.4379193e-05 -9.3349748e-05 -7.2924191e-05 -2.6863642e-05 -2.7552419 0 296000 -2.7552419 -2.7552419 -6.5130816e-06 -1.2257867e-05 -3.1253906e-06 -4.1559873e-06 -2.7552419 0 296100 -2.7552419 -2.7552419 -1.5349362e-05 -2.5621952e-05 -1.2465606e-05 -7.9605292e-06 -2.7552419 0 296124 -2.7552419 -2.7552419 6.5687383e-10 -1.6670089e-09 -9.0685899e-09 1.270622e-08 -2.7552419 0 Loop time of 1.63707 on 1 procs for 706 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 = -2.75522882144 -2.75524190643 -2.75524190643 Force two-norm initial, final = 0.00780161 1.46705e-09 Force max component initial, final = 0.0075289 2.93163e-10 Final line search alpha, max atom move = 0.5 1.46581e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 95.04 Neigh | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.07 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 1.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.04 Other | | 0.06053 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 296124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296124 -2.7550318 -2.7550318 0.85353763 -0.26489546 0.091911849 2.7335965 -2.7550318 0 296200 -2.7550352 -2.7550352 -0.0085309912 -0.01109363 -0.035200673 0.02070133 -2.7550352 0 296300 -2.7550352 -2.7550352 0.0030442371 0.001198483 0.0041714827 0.0037627456 -2.7550352 0 296400 -2.7550352 -2.7550352 -7.8449703e-05 0.001197807 0.00064102108 -0.0020741772 -2.7550352 0 296482 -2.7550352 -2.7550352 2.4969879e-07 2.1205648e-05 2.1552998e-05 -4.200955e-05 -2.7550352 0 Loop time of 1.00444 on 1 procs for 358 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75503183069 -2.75503522462 -2.75503522462 Force two-norm initial, final = 0.00393836 1.05185e-07 Force max component initial, final = 0.00380206 5.84296e-08 Final line search alpha, max atom move = 0.5 2.92148e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93123 | 0.93123 | 0.93123 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096433 | 0.0096433 | 0.0096433 | 0.0 | 0.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.04 Other | | 0.06314 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296482 -2.7550255 -2.7550255 0.041288555 0.0020560466 -0.0093285286 0.13113815 -2.7550255 0 296500 -2.7550255 -2.7550255 -0.0052701974 0.0023027277 -0.010101793 -0.0080115271 -2.7550255 0 296600 -2.7550255 -2.7550255 0.00098605005 -0.00036726752 -0.0031999704 0.0065253881 -2.7550255 0 296700 -2.7550255 -2.7550255 0.00016859673 -0.00032479708 0.00081974125 1.0846017e-05 -2.7550255 0 296800 -2.7550255 -2.7550255 -8.21953e-06 6.2725945e-06 -2.2438472e-05 -8.4927121e-06 -2.7550255 0 296900 -2.7550255 -2.7550255 5.3077403e-08 1.9339139e-08 1.3295828e-07 6.9347909e-09 -2.7550255 0 296964 -2.7550255 -2.7550255 -6.2020303e-09 -3.1398981e-08 -2.560656e-08 3.8399451e-08 -2.7550255 0 Loop time of 1.39677 on 1 procs for 482 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75502553444 -2.7550255426 -2.7550255426 Force two-norm initial, final = 0.000188711 7.8162e-11 Force max component initial, final = 0.000182409 5.34124e-11 Final line search alpha, max atom move = 1 5.34124e-11 Iterations, force evaluations = 482 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 0.93 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.04 Other | | 0.06699 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296964 -2.75521 -2.75521 -0.74932451 0.26022219 -0.10754839 -2.4006473 -2.75521 0 297000 -2.7552126 -2.7552126 0.0021248371 -0.017782409 0.0040995345 0.020057386 -2.7552126 0 297100 -2.7552127 -2.7552127 0.00015850023 -0.00093206198 -0.0017641889 0.0031717516 -2.7552127 0 297200 -2.7552127 -2.7552127 9.063517e-05 7.3404397e-05 6.5902283e-05 0.00013259883 -2.7552127 0 297300 -2.7552127 -2.7552127 8.6645856e-06 1.198865e-05 1.4752277e-05 -7.4717004e-07 -2.7552127 0 297370 -2.7552127 -2.7552127 -1.1291663e-06 -2.6328409e-06 2.323252e-06 -3.0779099e-06 -2.7552127 0 Loop time of 1.10017 on 1 procs for 406 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75520997227 -2.7552126785 -2.7552126785 Force two-norm initial, final = 0.00346334 7.04088e-09 Force max component initial, final = 0.00333923 4.28128e-09 Final line search alpha, max atom move = 1 4.28128e-09 Iterations, force evaluations = 406 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01188 | 0.01188 | 0.01188 | 0.0 | 1.08 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.04 Other | | 0.05597 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297370 -2.7555877 -2.7555877 -1.5240258 0.50080411 -0.20320105 -4.8696806 -2.7555877 0 297400 -2.7555982 -2.7555982 -0.42811803 -0.16262979 -0.67496689 -0.44675741 -2.7555982 0 297500 -2.755599 -2.755599 -0.026297183 -0.11704086 -0.03362129 0.071770598 -2.755599 0 297600 -2.7555991 -2.7555991 0.044033948 0.072334878 0.016021156 0.04374581 -2.7555991 0 297700 -2.7555991 -2.7555991 0.005481864 0.021147665 0.01177741 -0.016479482 -2.7555991 0 297800 -2.7555991 -2.7555991 0.00033737079 0.0057572677 -0.0024517198 -0.0022934355 -2.7555991 0 297900 -2.7555991 -2.7555991 -9.0223832e-05 -0.00034877565 0.00060233945 -0.0005242353 -2.7555991 0 297975 -2.7555991 -2.7555991 6.1952873e-06 -8.6648411e-07 2.2156527e-05 -2.7041814e-06 -2.7555991 0 Loop time of 1.94131 on 1 procs for 605 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75558774793 -2.75559910894 -2.75559910894 Force two-norm initial, final = 0.00702111 4.15555e-08 Force max component initial, final = 0.00677314 3.08133e-08 Final line search alpha, max atom move = 0.5 1.54066e-08 Iterations, force evaluations = 605 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8652 | 1.8652 | 1.8652 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 0.89 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.03 Other | | 0.05794 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297975 -2.7561637 -2.7561637 -2.2870555 0.71486877 -0.29639885 -7.2796364 -2.7561637 0 298000 -2.7561878 -2.7561878 -0.13656043 -0.22243581 0.041574949 -0.22882044 -2.7561878 0 298100 -2.7561896 -2.7561896 -0.009789324 -0.0097253598 -0.021119218 0.0014766061 -2.7561896 0 298200 -2.7561896 -2.7561896 -0.0017486548 -0.00031973713 0.0020866855 -0.0070129129 -2.7561896 0 298300 -2.7561896 -2.7561896 0.0002933197 -0.0021372908 -0.00041778207 0.003435032 -2.7561896 0 298351 -2.7561896 -2.7561896 0.00010260095 0.00021496312 0.00012888003 -3.6040294e-05 -2.7561896 0 Loop time of 0.959444 on 1 procs for 376 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 = -2.75616370053 -2.75618961083 -2.75618961083 Force two-norm initial, final = 0.0104916 5.16811e-07 Force max component initial, final = 0.0101237 2.9888e-07 Final line search alpha, max atom move = 0.5 1.4944e-07 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90938 | 0.90938 | 0.90938 | 0.0 | 94.78 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.11 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 1.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.04 Other | | 0.03734 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 298351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298351 -2.7569441 -2.7569441 -3.0395313 0.89270818 -0.38624903 -9.6250531 -2.7569441 0 298400 -2.7569888 -2.7569888 0.31868823 0.3827103 0.36267356 0.21068083 -2.7569888 0 298500 -2.7569903 -2.7569903 -0.021450611 -0.0087452445 -0.0086549929 -0.046951595 -2.7569903 0 298600 -2.7569904 -2.7569904 0.0099968509 0.00048281878 -0.0079119654 0.037419699 -2.7569904 0 298700 -2.7569904 -2.7569904 -0.00054475504 0.00050220868 0.0022373485 -0.0043738223 -2.7569904 0 298800 -2.7569904 -2.7569904 0.00019945973 0.00024235326 0.000408157 -5.2131085e-05 -2.7569904 0 298851 -2.7569904 -2.7569904 7.1586366e-05 3.8694072e-05 7.660033e-05 9.9464698e-05 -2.7569904 0 Loop time of 1.27181 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7569441292 -2.75699037555 -2.75699037555 Force two-norm initial, final = 0.0138663 2.09375e-07 Force max component initial, final = 0.0133827 1.38297e-07 Final line search alpha, max atom move = 1 1.38297e-07 Iterations, force evaluations = 500 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 94.80 Neigh | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.09 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 1.16 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.04 Other | | 0.0495 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 298851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298851 -2.7579422 -2.7579422 -3.4329523 1.4668328 -0.39271655 -11.372973 -2.7579422 0 298900 -2.7580091 -2.7580091 0.42987659 0.58593469 0.38778666 0.31590842 -2.7580091 0 299000 -2.7580111 -2.7580111 0.0067911566 -0.029147434 0.027293736 0.022227168 -2.7580111 0 299100 -2.7580111 -2.7580111 0.00078650064 0.0054826916 -0.0017952776 -0.0013279121 -2.7580111 0 299200 -2.7580111 -2.7580111 -6.8245531e-05 -8.5224701e-05 -6.2379e-05 -5.713289e-05 -2.7580111 0 299206 -2.7580111 -2.7580111 8.1213837e-08 1.6405509e-06 -1.8042457e-07 -1.2164848e-06 -2.7580111 0 Loop time of 0.894701 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 = -2.75794222369 -2.75801109472 -2.75801109472 Force two-norm initial, final = 0.0164775 6.52955e-08 Force max component initial, final = 0.0158088 1.07818e-08 Final line search alpha, max atom move = 0.5 5.39091e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84816 | 0.84816 | 0.84816 | 0.0 | 94.80 Neigh | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Comm | 0.010405 | 0.010405 | 0.010405 | 0.0 | 1.16 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.04 Other | | 0.03489 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 299206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299206 -2.7591535 -2.7591535 -4.4926257 1.0696055 -0.54743715 -14.000045 -2.7591535 0 299300 -2.7592557 -2.7592557 -0.032745932 0.065800731 -0.019309351 -0.14472917 -2.7592557 0 299400 -2.7592558 -2.7592558 0.097881115 0.098284667 0.096416732 0.098941945 -2.7592558 0 299500 -2.7592558 -2.7592558 -0.00030081082 -0.0014688832 -0.00050041938 0.0010668701 -2.7592558 0 299559 -2.7592558 -2.7592558 -0.00010998143 -0.00014016473 -0.00016929729 -2.0482264e-05 -2.7592558 0 Loop time of 0.992435 on 1 procs for 353 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75915349641 -2.75925579121 -2.75925579121 Force two-norm initial, final = 0.020147 3.55082e-07 Force max component initial, final = 0.0194544 2.35171e-07 Final line search alpha, max atom move = 0.5 1.17585e-07 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94502 | 0.94502 | 0.94502 | 0.0 | 95.22 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Comm | 0.010545 | 0.010545 | 0.010545 | 0.0 | 1.06 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.04 Other | | 0.03563 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 299559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299559 -2.7605799 -2.7605799 -4.9701844 1.3826118 -0.48286516 -15.8103 -2.7605799 0 299600 -2.7606984 -2.7606984 0.84289603 2.5972937 -0.9197354 0.85112977 -2.7606984 0 299700 -2.760713 -2.760713 -0.093473636 -0.00062452667 -0.20834775 -0.071448631 -2.760713 0 299800 -2.7607134 -2.7607134 -0.010717025 -0.022813762 0.0047857491 -0.014123063 -2.7607134 0 299900 -2.7607135 -2.7607135 -0.0018752274 0.011665131 -0.013678794 -0.0036120193 -2.7607135 0 300000 -2.7607135 -2.7607135 -0.0069486332 -0.011836606 -0.002459493 -0.0065498008 -2.7607135 0 300100 -2.7607135 -2.7607135 0.0013981058 -0.00040519254 0.0040257606 0.00057374936 -2.7607135 0 300200 -2.7607135 -2.7607135 4.1864067e-05 5.6603694e-05 1.0042305e-05 5.8946203e-05 -2.7607135 0 300265 -2.7607135 -2.7607135 -1.6249113e-10 -1.4344501e-07 -4.1825187e-07 5.6120941e-07 -2.7607135 0 Loop time of 1.92333 on 1 procs for 706 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76057991852 -2.76071347831 -2.76071347831 Force two-norm initial, final = 0.0227709 4.51041e-09 Force max component initial, final = 0.0219611 7.79569e-10 Final line search alpha, max atom move = 0.5 3.89784e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8314 | 1.8314 | 1.8314 | 0.0 | 95.22 Neigh | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.06 Comm | 0.020676 | 0.020676 | 0.020676 | 0.0 | 1.08 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.04 Other | | 0.06913 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 300265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300265 -2.7622076 -2.7622076 -6.0585043 0.3611754 -0.638301 -17.898387 -2.7622076 0 300300 -2.7623661 -2.7623661 -0.73974879 -1.0154577 -0.73720637 -0.46658226 -2.7623661 0 300400 -2.7623764 -2.7623764 -0.031526211 0.49114357 0.053838351 -0.63956056 -2.7623764 0 300500 -2.7623774 -2.7623774 0.030250805 0.059595948 0.091530052 -0.060373586 -2.7623774 0 300600 -2.7623775 -2.7623775 0.039597038 0.079981775 0.09931401 -0.06050467 -2.7623775 0 300700 -2.7623775 -2.7623775 0.014140616 0.0157355 0.0023034589 0.024382889 -2.7623775 0 300800 -2.7623775 -2.7623775 0.0020060542 -0.0027247266 0.0013596185 0.0073832706 -2.7623775 0 300900 -2.7623775 -2.7623775 6.8935683e-05 -0.003186924 0.0021114068 0.0012823242 -2.7623775 0 300953 -2.7623775 -2.7623775 -0.00093318281 -0.0012010886 -0.00055551182 -0.001042948 -2.7623775 0 Loop time of 2.02032 on 1 procs for 688 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76220758183 -2.76237753013 -2.76237753013 Force two-norm initial, final = 0.0256672 2.41368e-06 Force max component initial, final = 0.0248507 1.66664e-06 Final line search alpha, max atom move = 1 1.66664e-06 Iterations, force evaluations = 688 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9105 | 1.9105 | 1.9105 | 0.0 | 94.56 Neigh | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.06 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 0.99 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Other | | 0.08778 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300953 -2.763999 -2.763999 -5.9005933 0.69648863 -0.57708386 -17.821185 -2.763999 0 301000 -2.7641693 -2.7641693 -1.5821991 -1.0609465 -2.992403 -0.69324789 -2.7641693 0 301100 -2.7641797 -2.7641797 -0.26642489 -0.022243407 -0.45152711 -0.32550415 -2.7641797 0 301200 -2.7641805 -2.7641805 0.034530305 0.2048995 0.0052401086 -0.10654869 -2.7641805 0 301300 -2.7641806 -2.7641806 0.0061328861 0.01947337 0.025652384 -0.026727096 -2.7641806 0 301400 -2.7641806 -2.7641806 0.003009303 0.0044172402 0.0023674358 0.0022432331 -2.7641806 0 301450 -2.7641806 -2.7641806 -3.1036957e-06 9.4600474e-06 -2.0116103e-05 1.3449684e-06 -2.7641806 0 Loop time of 1.68815 on 1 procs for 497 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76399895637 -2.76418063103 -2.76418063103 Force two-norm initial, final = 0.0256453 4.02087e-08 Force max component initial, final = 0.0247306 2.79025e-08 Final line search alpha, max atom move = 0.5 1.39512e-08 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.629 | 1.629 | 1.629 | 0.0 | 96.50 Neigh | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 0.12 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 0.79 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.03 Other | | 0.0432 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301450 -2.7658306 -2.7658306 -6.0741143 0.2444468 -0.48226528 -17.984524 -2.7658306 0 301500 -2.766006 -2.766006 -0.43943673 0.23364566 -0.13793383 -1.414022 -2.766006 0 301600 -2.7660115 -2.7660115 0.0020635337 -0.22154457 -0.023570137 0.25130531 -2.7660115 0 301700 -2.766012 -2.766012 -0.014226 -0.018283235 -0.080321754 0.05592699 -2.766012 0 301800 -2.7660121 -2.7660121 -0.021545582 0.0038878321 -0.033056407 -0.035468171 -2.7660121 0 301900 -2.7660121 -2.7660121 0.0024130751 0.0061056946 0.0081140451 -0.0069805144 -2.7660121 0 302000 -2.7660121 -2.7660121 0.0010949678 0.0084561225 -0.0058875621 0.00071634285 -2.7660121 0 302100 -2.7660121 -2.7660121 1.9884126e-05 7.2979143e-05 -6.4300213e-05 5.0973448e-05 -2.7660121 0 302101 -2.7660121 -2.7660121 -0.00010854274 -7.8177868e-05 -0.00011363894 -0.00013381143 -2.7660121 0 Loop time of 1.50804 on 1 procs for 651 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76583060878 -2.76601212233 -2.76601212233 Force two-norm initial, final = 0.0258328 2.84667e-07 Force max component initial, final = 0.0249445 1.85609e-07 Final line search alpha, max atom move = 1 1.85609e-07 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.434 | 1.434 | 1.434 | 0.0 | 95.09 Neigh | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 1.13 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.04 Other | | 0.0552 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 302101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302101 -2.7675242 -2.7675242 -5.6655897 -0.81920654 -0.12223416 -16.055329 -2.7675242 0 302200 -2.767668 -2.767668 1.0240213 1.2207008 1.730431 0.12093211 -2.767668 0 302300 -2.7676693 -2.7676693 -0.031719279 0.0052889583 -0.12278963 0.022342837 -2.7676693 0 302400 -2.7676693 -2.7676693 0.022103961 0.034631767 0.026213281 0.0054668345 -2.7676693 0 302500 -2.7676693 -2.7676693 0.007271947 0.013901795 -0.0014953823 0.0094094288 -2.7676693 0 302600 -2.7676693 -2.7676693 0.00091844263 0.0040937558 -0.00098483153 -0.00035359638 -2.7676693 0 302700 -2.7676693 -2.7676693 -0.0010754605 -0.0009393101 -0.0012436911 -0.0010433803 -2.7676693 0 302762 -2.7676693 -2.7676693 0.00046620585 0.00018367155 0.00053056693 0.00068437907 -2.7676693 0 Loop time of 1.37585 on 1 procs for 661 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 = -2.76752422346 -2.76766932051 -2.76766932051 Force two-norm initial, final = 0.0230908 1.28308e-06 Force max component initial, final = 0.0222579 9.48836e-07 Final line search alpha, max atom move = 1 9.48836e-07 Iterations, force evaluations = 661 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3027 | 1.3027 | 1.3027 | 0.0 | 94.68 Neigh | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.09 Comm | 0.01675 | 0.01675 | 0.01675 | 0.0 | 1.22 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.05445 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 302762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302762 -2.7688132 -2.7688132 -4.1204767 -1.0395376 0.47544536 -11.797338 -2.7688132 0 302800 -2.7688875 -2.7688875 -1.0037377 -1.0944063 -1.0019196 -0.91488714 -2.7688875 0 302900 -2.7688906 -2.7688906 -0.02827924 -0.064350473 -0.054735529 0.034248282 -2.7688906 0 303000 -2.7688907 -2.7688907 -0.0003309447 0.00025775688 -0.0017464575 0.00049586652 -2.7688907 0 303100 -2.7688907 -2.7688907 -2.3198899e-05 -8.7777041e-05 -0.00016087288 0.00017905323 -2.7688907 0 303117 -2.7688907 -2.7688907 2.6996119e-08 -3.5966064e-07 1.7426948e-07 2.6637951e-07 -2.7688907 0 Loop time of 0.746008 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 = -2.76881324294 -2.76889065447 -2.76889065447 Force two-norm initial, final = 0.0170276 4.0818e-08 Force max component initial, final = 0.016348 1.06384e-08 Final line search alpha, max atom move = 0.5 5.31919e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70591 | 0.70591 | 0.70591 | 0.0 | 94.62 Neigh | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.11 Comm | 0.0091872 | 0.0091872 | 0.0091872 | 0.0 | 1.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.05 Other | | 0.02969 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303117 -2.7694387 -2.7694387 -1.7920907 -1.2798528 1.2752862 -5.3717056 -2.7694387 0 303200 -2.7694543 -2.7694543 0.0086648604 0.15222921 0.070592752 -0.19682738 -2.7694543 0 303300 -2.7694543 -2.7694543 0.0056538438 0.0019241792 -0.011886361 0.026923713 -2.7694543 0 303376 -2.7694543 -2.7694543 5.5245656e-05 -7.2419827e-05 8.4603044e-05 0.00015355375 -2.7694543 0 Loop time of 0.56568 on 1 procs for 259 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 = -2.76943874756 -2.76945432635 -2.76945432635 Force two-norm initial, final = 0.00811727 3.24694e-07 Force max component initial, final = 0.00744156 2.1273e-07 Final line search alpha, max atom move = 1 2.1273e-07 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53635 | 0.53635 | 0.53635 | 0.0 | 94.81 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.14 Comm | 0.0067108 | 0.0067108 | 0.0067108 | 0.0 | 1.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.04 Other | | 0.02155 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 303376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303376 -2.7692741 -2.7692741 0.61591625 -2.2029083 2.0014709 2.0491862 -2.7692741 0 303400 -2.7692764 -2.7692764 -0.21623256 -0.24915519 -0.40462218 0.0050797053 -2.7692764 0 303500 -2.7692766 -2.7692766 -0.018348201 -0.020015981 0.001457099 -0.036485721 -2.7692766 0 303600 -2.7692766 -2.7692766 -0.00093456784 -0.00098528687 -0.0014345427 -0.00038387393 -2.7692766 0 303700 -2.7692766 -2.7692766 -4.6740315e-05 0.00013430613 -0.00019471879 -7.9808284e-05 -2.7692766 0 303710 -2.7692766 -2.7692766 1.7952903e-05 2.1460725e-05 6.5256954e-05 -3.2858971e-05 -2.7692766 0 Loop time of 0.792081 on 1 procs for 334 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76927409581 -2.76927661006 -2.76927661006 Force two-norm initial, final = 0.00506825 1.57163e-07 Force max component initial, final = 0.00305137 9.03862e-08 Final line search alpha, max atom move = 0.5 4.51931e-08 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75556 | 0.75556 | 0.75556 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085652 | 0.0085652 | 0.0085652 | 0.0 | 1.08 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.04 Other | | 0.02756 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303710 -2.7684323 -2.7684323 2.9734833 -2.502921 2.6049236 8.8184473 -2.7684323 0 303800 -2.7684709 -2.7684709 -0.25604813 -0.018838955 -0.555965 -0.19334042 -2.7684709 0 303900 -2.768471 -2.768471 -0.0094035157 -0.0050295367 -0.0041424764 -0.019038534 -2.768471 0 304000 -2.768471 -2.768471 -0.0030321203 -0.005217369 -0.0024701428 -0.0014088491 -2.768471 0 304100 -2.768471 -2.768471 -0.00032833519 -0.00021995652 -0.00036118109 -0.00040386795 -2.768471 0 304200 -2.768471 -2.768471 0.0001200363 0.000101211 0.00038243279 -0.00012353489 -2.768471 0 304273 -2.768471 -2.768471 2.5791914e-05 1.2432682e-05 2.9532891e-05 3.5410168e-05 -2.768471 0 Loop time of 1.20915 on 1 procs for 563 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 = -2.76843225022 -2.76847103367 -2.76847103367 Force two-norm initial, final = 0.0136327 7.01587e-08 Force max component initial, final = 0.0122154 4.90479e-08 Final line search alpha, max atom move = 1 4.90479e-08 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 94.84 Neigh | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.16 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 1.18 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.05 Other | | 0.0455 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 304273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304273 -2.7671858 -2.7671858 4.5661026 -2.595211 2.8836041 13.409915 -2.7671858 0 304300 -2.7672663 -2.7672663 -2.33671 -2.2613762 -0.47307563 -4.2756783 -2.7672663 0 304400 -2.7672708 -2.7672708 -0.050414134 0.019385166 0.0090864419 -0.17971401 -2.7672708 0 304500 -2.767271 -2.767271 0.011258435 0.019596889 0.022776069 -0.0085976541 -2.767271 0 304600 -2.767271 -2.767271 0.019998166 0.014932155 0.017067329 0.027995015 -2.767271 0 304700 -2.767271 -2.767271 0.004790109 -0.0016589502 0.01013457 0.0058947074 -2.767271 0 304800 -2.767271 -2.767271 -0.003082198 -0.0051005068 -0.00080349504 -0.0033425923 -2.767271 0 304900 -2.767271 -2.767271 -3.6500747e-05 5.1207001e-06 -5.131284e-05 -6.3310101e-05 -2.767271 0 304977 -2.767271 -2.767271 -2.5142726e-07 -2.0327962e-06 -3.8122242e-07 1.6597368e-06 -2.767271 0 Loop time of 1.55988 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 = -2.76718577971 -2.76727100479 -2.76727100479 Force two-norm initial, final = 0.020013 4.84513e-09 Force max component initial, final = 0.0185791 2.8177e-09 Final line search alpha, max atom move = 0.5 1.40885e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 94.72 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.15 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 1.21 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.05 Other | | 0.06022 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304977 -2.7662036 -2.7662036 3.6925452 0.84223444 -0.78162975 11.017031 -2.7662036 0 305000 -2.766254 -2.766254 0.0068735987 -0.16354693 -0.38931827 0.57348599 -2.766254 0 305100 -2.7662589 -2.7662589 -0.45226596 -0.33672402 -0.42889716 -0.59117671 -2.7662589 0 305200 -2.7662602 -2.7662602 0.17521086 0.17597992 0.11437957 0.23527309 -2.7662602 0 305300 -2.7662605 -2.7662605 -0.044365568 0.029039044 0.024887482 -0.18702323 -2.7662605 0 305400 -2.7662607 -2.7662607 0.028729737 0.049027931 0.033713233 0.003448048 -2.7662607 0 305500 -2.7662607 -2.7662607 0.00081176574 -0.0004544368 -0.0016272759 0.0045170099 -2.7662607 0 305600 -2.7662607 -2.7662607 -0.0012966255 -0.00099985354 -0.0010671507 -0.0018228723 -2.7662607 0 305683 -2.7662607 -2.7662607 -4.4862353e-09 -9.2021785e-08 5.6456329e-08 2.210675e-08 -2.7662607 0 Loop time of 1.52766 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 = -2.76620363492 -2.76626070799 -2.76626070799 Force two-norm initial, final = 0.0159103 8.62584e-09 Force max component initial, final = 0.0152683 1.99268e-09 Final line search alpha, max atom move = 0.5 9.9634e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 94.83 Neigh | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.10 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 1.19 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.05827 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19782 ave 19782 max 19782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19782 Ave neighs/atom = 170.534 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 : 305683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305683 -2.7647097 -2.7647097 5.7946763 -1.7796944 2.4373257 16.726398 -2.7647097 0 305700 -2.7648192 -2.7648192 -0.016467729 0.01990972 -0.4755408 0.4062279 -2.7648192 0 305800 -2.7648348 -2.7648348 0.060541709 0.16954016 -0.0043021307 0.016387102 -2.7648348 0 305900 -2.7648355 -2.7648355 0.02037062 0.042480638 0.010320367 0.0083108559 -2.7648355 0 306000 -2.7648356 -2.7648356 0.0044041957 0.0074859692 0.0050754394 0.00065117846 -2.7648356 0 306100 -2.7648356 -2.7648356 3.547388e-05 -0.00020796788 7.074533e-05 0.00024364419 -2.7648356 0 306200 -2.7648356 -2.7648356 7.105009e-05 7.6225749e-05 0.00013757273 -6.4820639e-07 -2.7648356 0 306300 -2.7648356 -2.7648356 -5.9688897e-07 6.9334718e-07 -8.1719191e-07 -1.6668222e-06 -2.7648356 0 306400 -2.7648356 -2.7648356 2.2162671e-08 -4.6269453e-08 -2.936134e-08 1.4211881e-07 -2.7648356 0 306404 -2.7648356 -2.7648356 1.1245757e-09 1.5619569e-08 -1.5878919e-08 3.6330771e-09 -2.7648356 0 Loop time of 1.53988 on 1 procs for 721 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 = -2.7647096753 -2.76483555407 -2.76483555407 Force two-norm initial, final = 0.0243909 9.80786e-11 Force max component initial, final = 0.0231865 2.54881e-11 Final line search alpha, max atom move = 0.5 1.27441e-11 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 94.51 Neigh | 0.0034633 | 0.0034633 | 0.0034633 | 0.0 | 0.22 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 1.24 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.06121 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 306404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306404 -2.7633521 -2.7633521 5.4235238 -2.0984582 2.2071505 16.161879 -2.7633521 0 306500 -2.7634671 -2.7634671 0.047021076 -0.19549707 0.13097815 0.20558215 -2.7634671 0 306600 -2.7634679 -2.7634679 0.03478516 0.11981488 0.073073885 -0.088533283 -2.7634679 0 306700 -2.7634681 -2.7634681 -0.11421234 -0.11863495 -0.20653987 -0.017462206 -2.7634681 0 306800 -2.7634682 -2.7634682 -0.0015694561 -0.0075520378 -0.0063251173 0.0091687868 -2.7634682 0 306900 -2.7634682 -2.7634682 0.00015514468 0.00026671832 0.00050018498 -0.00030146926 -2.7634682 0 307000 -2.7634682 -2.7634682 -0.0007544066 -0.00095974214 -0.00095677184 -0.00034670584 -2.7634682 0 307100 -2.7634682 -2.7634682 2.2974275e-05 2.6381992e-05 5.535329e-06 3.7005503e-05 -2.7634682 0 307111 -2.7634682 -2.7634682 4.0658196e-09 1.9107187e-07 -1.1343926e-07 -6.5435153e-08 -2.7634682 0 Loop time of 1.69623 on 1 procs for 707 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76335213673 -2.76346818127 -2.76346818127 Force two-norm initial, final = 0.0235904 2.67564e-09 Force max component initial, final = 0.0224126 5.13671e-10 Final line search alpha, max atom move = 0.5 2.56835e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5849 | 1.5849 | 1.5849 | 0.0 | 93.44 Neigh | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 0.14 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 1.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.04 Other | | 0.0777 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 307111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307111 -2.7621553 -2.7621553 4.6697596 -2.1856554 1.7453635 14.449571 -2.7621553 0 307200 -2.7622473 -2.7622473 -0.65244583 -1.0413549 -0.86113436 -0.054848185 -2.7622473 0 307300 -2.7622477 -2.7622477 -0.077521518 -0.11419984 -0.096196983 -0.022167732 -2.7622477 0 307400 -2.7622477 -2.7622477 -0.038740791 -0.039638479 -0.055500721 -0.021083174 -2.7622477 0 307500 -2.7622477 -2.7622477 0.0016198401 -0.0011424275 -0.0023084799 0.0083104275 -2.7622477 0 307600 -2.7622477 -2.7622477 7.581582e-05 -6.6336613e-05 4.0008125e-05 0.00025377595 -2.7622477 0 307700 -2.7622477 -2.7622477 4.5430403e-06 1.2847274e-06 7.2630583e-06 5.0813351e-06 -2.7622477 0 307800 -2.7622477 -2.7622477 4.586143e-06 3.2479744e-06 6.9171847e-06 3.5932698e-06 -2.7622477 0 307900 -2.7622477 -2.7622477 3.1127486e-08 4.429628e-08 6.6519269e-08 -1.743309e-08 -2.7622477 0 307952 -2.7622477 -2.7622477 2.4187407e-09 5.1848404e-09 4.633021e-09 -2.5616392e-09 -2.7622477 0 Loop time of 1.80005 on 1 procs for 841 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 = -2.76215530543 -2.76224770635 -2.76224770635 Force two-norm initial, final = 0.0211025 1.64167e-11 Force max component initial, final = 0.0200455 7.19577e-12 Final line search alpha, max atom move = 1 7.19577e-12 Iterations, force evaluations = 841 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 94.76 Neigh | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.09 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 1.20 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.05 Other | | 0.0701 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 307952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307952 -2.7611642 -2.7611642 4.4111601 -1.3295879 2.18939 12.373678 -2.7611642 0 308000 -2.7612288 -2.7612288 0.017044543 0.12103813 0.28636196 -0.35626646 -2.7612288 0 308100 -2.7612321 -2.7612321 -0.091836182 -0.026155464 -0.076637791 -0.17271529 -2.7612321 0 308200 -2.7612322 -2.7612322 0.032217031 0.038467463 0.04358794 0.01459569 -2.7612322 0 308300 -2.7612322 -2.7612322 0.0011666817 -0.016216341 0.01965601 6.0376315e-05 -2.7612322 0 308400 -2.7612322 -2.7612322 -0.0032661244 6.1341249e-05 -0.0049720197 -0.0048876948 -2.7612322 0 308500 -2.7612322 -2.7612322 -0.0015882338 0.0019905125 -0.001428097 -0.0053271169 -2.7612322 0 308600 -2.7612322 -2.7612322 -0.00017640128 -0.00012120287 0.0004754729 -0.00088347386 -2.7612322 0 308677 -2.7612322 -2.7612322 0.0001541765 7.7706372e-05 0.00011748928 0.00026733385 -2.7612322 0 Loop time of 2.47478 on 1 procs for 725 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76116422955 -2.76123218768 -2.76123218768 Force two-norm initial, final = 0.0181093 4.2023e-07 Force max component initial, final = 0.0171713 3.70989e-07 Final line search alpha, max atom move = 1 3.70989e-07 Iterations, force evaluations = 725 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3332 | 2.3332 | 2.3332 | 0.0 | 94.28 Neigh | 0.019665 | 0.019665 | 0.019665 | 0.0 | 0.79 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 0.79 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.1015 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308677 -2.7603941 -2.7603941 3.5276069 -0.94717458 1.4025215 10.127474 -2.7603941 0 308700 -2.7604343 -2.7604343 -0.15482465 -0.63929533 -1.0221458 1.1969671 -2.7604343 0 308800 -2.7604379 -2.7604379 -0.016921999 -0.012356099 0.025235024 -0.063644922 -2.7604379 0 308900 -2.760438 -2.760438 0.0047499681 0.0037892834 0.00036848338 0.010092138 -2.760438 0 309000 -2.760438 -2.760438 -0.00014261413 -0.00014475758 -0.00010480519 -0.00017827963 -2.760438 0 309024 -2.760438 -2.760438 0.00019392536 8.2895421e-05 0.00013493994 0.00036394073 -2.760438 0 Loop time of 0.816281 on 1 procs for 347 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 = -2.7603941298 -2.76043796254 -2.76043796254 Force two-norm initial, final = 0.0146858 5.5196e-07 Force max component initial, final = 0.0140587 5.05212e-07 Final line search alpha, max atom move = 1 5.05212e-07 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77366 | 0.77366 | 0.77366 | 0.0 | 94.78 Neigh | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.24 Comm | 0.0094559 | 0.0094559 | 0.0094559 | 0.0 | 1.16 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.04 Other | | 0.03076 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309024 -2.759846 -2.759846 2.2615236 -0.89526003 0.80569158 6.8741392 -2.759846 0 309100 -2.7598673 -2.7598673 0.084648466 0.32433375 0.017361944 -0.087750297 -2.7598673 0 309200 -2.7598674 -2.7598674 0.0087869706 0.0065007565 0.01088062 0.0089795351 -2.7598674 0 Loop time of 0.461791 on 1 procs for 176 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75984595782 -2.7598674266 -2.7598674266 Force two-norm initial, final = 0.0100022 2.76895e-05 Force max component initial, final = 0.00954497 1.51105e-05 Final line search alpha, max atom move = 0.5 7.55524e-06 Iterations, force evaluations = 176 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4398 | 0.4398 | 0.4398 | 0.0 | 95.24 Neigh | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.24 Comm | 0.0048881 | 0.0048881 | 0.0048881 | 0.0 | 1.06 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.04 Other | | 0.0158 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309200 -2.759519 -2.759519 1.3618605 -0.73784423 0.68681816 4.1366075 -2.759519 0 309300 -2.7595268 -2.7595268 0.01910159 0.043060082 -0.050658072 0.064902759 -2.7595268 0 309400 -2.7595269 -2.7595269 -0.010781405 -0.030362425 -0.0035289204 0.0015471298 -2.7595269 0 309500 -2.759527 -2.759527 -0.021941012 0.028967332 -0.041733515 -0.053056855 -2.759527 0 309562 -2.759527 -2.759527 -1.4341629e-05 6.0889153e-07 0.0001014623 -0.00014509608 -2.759527 0 Loop time of 0.856291 on 1 procs for 362 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75951897876 -2.75952695208 -2.75952695208 Force two-norm initial, final = 0.00609641 3.07244e-07 Force max component initial, final = 0.00574481 2.01505e-07 Final line search alpha, max atom move = 1 2.01505e-07 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79483 | 0.79483 | 0.79483 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030059 | 0.030059 | 0.030059 | 0.0 | 3.51 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.05 Other | | 0.03096 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309562 -2.7594065 -2.7594065 0.47200876 -0.17644619 0.15435241 1.43812 -2.7594065 0 309600 -2.7594074 -2.7594074 -0.1905085 -0.26804199 -0.20295443 -0.10052908 -2.7594074 0 309700 -2.7594075 -2.7594075 8.7368668e-05 0.000925274 5.3765796e-05 -0.00071693379 -2.7594075 0 309800 -2.7594075 -2.7594075 0.00064701736 0.00033717159 0.00066728406 0.00093659642 -2.7594075 0 309900 -2.7594075 -2.7594075 1.7666123e-07 1.7872324e-06 -3.2713171e-06 2.0140684e-06 -2.7594075 0 309918 -2.7594075 -2.7594075 -1.1224975e-08 -1.9063201e-08 -1.1742608e-08 -2.8691176e-09 -2.7594075 0 Loop time of 1.12579 on 1 procs for 356 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75940651245 -2.75940748948 -2.75940748948 Force two-norm initial, final = 0.00208912 5.81437e-10 Force max component initial, final = 0.00199744 1.14683e-10 Final line search alpha, max atom move = 0.5 5.73415e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095217 | 0.0095217 | 0.0095217 | 0.0 | 0.85 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.03 Other | | 0.03131 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 309918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309918 -2.759505 -2.759505 -0.38356115 0.17066087 -0.13964835 -1.181696 -2.759505 0 310000 -2.7595056 -2.7595056 -0.032262549 0.062035093 -0.10279607 -0.056026668 -2.7595056 0 310100 -2.7595056 -2.7595056 -0.0011406968 -0.0091439546 0.0034491121 0.0022727521 -2.7595056 0 310197 -2.7595056 -2.7595056 -1.685739e-05 0.00014447967 -0.00030685798 0.00011180614 -2.7595056 0 Loop time of 0.865842 on 1 procs for 279 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75950498157 -2.7595056477 -2.7595056477 Force two-norm initial, final = 0.00172239 6.34958e-07 Force max component initial, final = 0.00164135 4.26206e-07 Final line search alpha, max atom move = 1 4.26206e-07 Iterations, force evaluations = 279 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81803 | 0.81803 | 0.81803 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 2.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.03 Other | | 0.02433 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 310197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310197 -2.7598149 -2.7598149 -1.215536 0.50439931 -0.42628403 -3.7247231 -2.7598149 0 310200 -2.7598164 -2.7598164 1.649482 -2.2422604 2.452001 4.7387055 -2.7598164 0 310300 -2.7598216 -2.7598216 0.037580737 0.097077598 -0.04826762 0.063932233 -2.7598216 0 310400 -2.7598217 -2.7598217 0.046094671 0.015960895 0.061787514 0.060535603 -2.7598217 0 310500 -2.7598217 -2.7598217 0.0079942597 0.0052392367 0.010178681 0.0085648612 -2.7598217 0 310600 -2.7598217 -2.7598217 0.0010311508 0.0015223503 0.00086687385 0.00070422816 -2.7598217 0 310700 -2.7598217 -2.7598217 1.9772186e-05 1.4554718e-05 -9.2227505e-05 0.00013698935 -2.7598217 0 310712 -2.7598217 -2.7598217 -8.2275758e-07 1.0252451e-06 -4.8654561e-07 -3.0069723e-06 -2.7598217 0 Loop time of 1.25889 on 1 procs for 515 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 = -2.75981494982 -2.75982171669 -2.75982171669 Force two-norm initial, final = 0.00542157 7.19712e-09 Force max component initial, final = 0.00517338 4.17649e-09 Final line search alpha, max atom move = 1 4.17649e-09 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 1.12 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.04 Other | | 0.04572 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 310712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310712 -2.7603372 -2.7603372 -2.019941 0.81992283 -0.70782992 -6.171916 -2.7603372 0 310800 -2.7603556 -2.7603556 0.078479009 0.28284835 -0.35635918 0.30894785 -2.7603556 0 310900 -2.7603561 -2.7603561 0.0087212047 0.038473036 -0.026038892 0.01372947 -2.7603561 0 311000 -2.7603562 -2.7603562 -0.0071470345 0.015180358 -0.013794939 -0.022826522 -2.7603562 0 311100 -2.7603562 -2.7603562 -0.00060452601 0.0010177931 -0.0016998571 -0.0011315141 -2.7603562 0 311200 -2.7603562 -2.7603562 0.00011249782 0.00033483749 -0.00015217467 0.00015483064 -2.7603562 0 311300 -2.7603562 -2.7603562 -2.5434385e-05 3.2442201e-05 -3.622337e-05 -7.2521985e-05 -2.7603562 0 311400 -2.7603562 -2.7603562 3.011668e-07 -2.3670284e-06 1.76771e-06 1.5028188e-06 -2.7603562 0 311418 -2.7603562 -2.7603562 1.1424843e-09 -1.4810106e-06 1.4609886e-06 2.3449474e-08 -2.7603562 0 Loop time of 2.40566 on 1 procs for 706 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76033722845 -2.76035617877 -2.76035617877 Force two-norm initial, final = 0.00898179 4.50937e-09 Force max component initial, final = 0.00857151 2.05643e-09 Final line search alpha, max atom move = 0.5 1.02822e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.255 | 2.255 | 2.255 | 0.0 | 93.74 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 0.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.1262 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311418 -2.7610712 -2.7610712 -2.7874487 1.1130312 -0.98689072 -8.4884865 -2.7610712 0 311500 -2.7611066 -2.7611066 -0.32446897 -0.46128139 -0.4024447 -0.10968081 -2.7611066 0 311600 -2.7611078 -2.7611078 0.065721555 0.030524745 0.032695815 0.13394411 -2.7611078 0 311700 -2.7611078 -2.7611078 0.00043937701 0.018003408 -0.0023543781 -0.014330899 -2.7611078 0 311800 -2.7611078 -2.7611078 -0.014398519 -0.0033190973 -0.023331961 -0.0165445 -2.7611078 0 311900 -2.7611078 -2.7611078 4.8712837e-05 0.0011230723 0.00018507458 -0.0011620084 -2.7611078 0 312000 -2.7611078 -2.7611078 -0.00027340411 -0.0004229187 -0.00053978683 0.00014249322 -2.7611078 0 312100 -2.7611078 -2.7611078 5.5117354e-05 5.1757413e-05 8.30151e-05 3.0579549e-05 -2.7611078 0 312124 -2.7611078 -2.7611078 1.0551057e-08 3.7188088e-07 -3.0983611e-07 -3.0391601e-08 -2.7611078 0 Loop time of 1.52051 on 1 procs for 706 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76107124081 -2.76110784853 -2.76110784853 Force two-norm initial, final = 0.012354 1.44486e-08 Force max component initial, final = 0.0117868 2.81891e-09 Final line search alpha, max atom move = 0.5 1.40945e-09 Iterations, force evaluations = 706 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4456 | 1.4456 | 1.4456 | 0.0 | 95.07 Neigh | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.07 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 1.14 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.05569 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312124 -2.7620193 -2.7620193 -3.5089055 1.5618434 -1.8302746 -10.258285 -2.7620193 0 312200 -2.7620757 -2.7620757 -0.11491435 -0.19820389 -0.06542057 -0.081118578 -2.7620757 0 312300 -2.7620765 -2.7620765 0.047379777 0.045527608 0.028334186 0.068277537 -2.7620765 0 312400 -2.7620765 -2.7620765 -0.0010582334 -4.1135354e-05 -0.0012042834 -0.0019292814 -2.7620765 0 312434 -2.7620765 -2.7620765 -0.00012531115 1.9878878e-05 6.4979858e-06 -0.0004023103 -2.7620765 0 Loop time of 0.622234 on 1 procs for 310 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76201929632 -2.76207649923 -2.76207649923 Force two-norm initial, final = 0.0151297 5.90862e-07 Force max component initial, final = 0.014241 5.58508e-07 Final line search alpha, max atom move = 1 5.58508e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58826 | 0.58826 | 0.58826 | 0.0 | 94.54 Neigh | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.26 Comm | 0.0077207 | 0.0077207 | 0.0077207 | 0.0 | 1.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.05 Other | | 0.02431 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 312434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312434 -2.7631759 -2.7631759 -3.9716176 1.8956975 -1.4287827 -12.381768 -2.7631759 0 312500 -2.7632563 -2.7632563 0.33011533 0.98244437 -0.72267741 0.73057903 -2.7632563 0 312600 -2.7632587 -2.7632587 -0.060513889 -0.076018394 -0.1397796 0.034256329 -2.7632587 0 312700 -2.7632587 -2.7632587 0.0045051293 0.0051250359 0.0074347572 0.00095559482 -2.7632587 0 312793 -2.7632587 -2.7632587 8.4777852e-06 2.2733788e-05 -3.8273191e-07 3.0822996e-06 -2.7632587 0 Loop time of 0.777779 on 1 procs for 359 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 = -2.76317587015 -2.76325869081 -2.76325869081 Force two-norm initial, final = 0.0180742 2.12484e-07 Force max component initial, final = 0.017184 4.27867e-08 Final line search alpha, max atom move = 0.5 2.13934e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73594 | 0.73594 | 0.73594 | 0.0 | 94.62 Neigh | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.20 Comm | 0.0094512 | 0.0094512 | 0.0094512 | 0.0 | 1.22 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.04 Other | | 0.03039 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312793 -2.7644986 -2.7644986 -4.9757818 1.1994224 -1.8311374 -14.29563 -2.7644986 0 312800 -2.7645704 -2.7645704 0.40332088 0.79909983 -0.77294721 1.18381 -2.7645704 0 312900 -2.7646026 -2.7646026 -0.26734001 -0.21585584 -0.31330961 -0.27285459 -2.7646026 0 313000 -2.7646035 -2.7646035 -0.13524131 -0.073903905 -0.19473246 -0.13708757 -2.7646035 0 313100 -2.7646043 -2.7646043 -0.085307308 -0.062965534 -0.12936272 -0.063593672 -2.7646043 0 313200 -2.7646051 -2.7646051 0.079506988 -0.017013101 0.043560909 0.21197316 -2.7646051 0 313300 -2.7646051 -2.7646051 0.00091626177 -0.00069908588 6.8308281e-05 0.0033795629 -2.7646051 0 313400 -2.7646051 -2.7646051 -3.0456253e-05 -0.0019414187 -0.0006087412 0.0024587911 -2.7646051 0 313484 -2.7646051 -2.7646051 6.6973189e-05 2.6131975e-05 6.6946264e-05 0.00010784133 -2.7646051 0 Loop time of 1.5494 on 1 procs for 691 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76449858134 -2.76460509281 -2.76460509281 Force two-norm initial, final = 0.0207124 1.82365e-07 Force max component initial, final = 0.0198332 1.49619e-07 Final line search alpha, max atom move = 1 1.49619e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4572 | 1.4572 | 1.4572 | 0.0 | 94.05 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 1.14 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.07292 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 313484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313484 -2.7659154 -2.7659154 -4.817954 1.874307 -2.0163926 -14.311776 -2.7659154 0 313500 -2.7660088 -2.7660088 -4.3429812 -2.093222 -5.9377934 -4.9979281 -2.7660088 0 313600 -2.7660276 -2.7660276 0.034640665 0.03248589 0.019458199 0.051977906 -2.7660276 0 313700 -2.7660276 -2.7660276 0.034900058 0.058837575 0.0033844769 0.042478121 -2.7660276 0 313800 -2.7660276 -2.7660276 0.015200316 0.026116195 0.012700071 0.006784683 -2.7660276 0 313900 -2.7660276 -2.7660276 0.00041406732 -0.00045907066 0.00011787213 0.0015834005 -2.7660276 0 314000 -2.7660276 -2.7660276 3.3080937e-05 5.9196866e-05 0.00010864244 -6.8596495e-05 -2.7660276 0 314100 -2.7660276 -2.7660276 -3.3421982e-06 -3.6934138e-06 -4.1811185e-06 -2.1520621e-06 -2.7660276 0 314190 -2.7660276 -2.7660276 1.4370835e-09 -5.6144102e-09 3.0133386e-09 6.912322e-09 -2.7660276 0 Loop time of 1.47651 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 = -2.7659154285 -2.76602763395 -2.76602763395 Force two-norm initial, final = 0.020904 3.36163e-10 Force max component initial, final = 0.0198478 9.03869e-11 Final line search alpha, max atom move = 0.5 4.51934e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 94.77 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.11 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 1.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.05 Other | | 0.05688 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314190 -2.7672835 -2.7672835 -4.7311498 1.4309798 -2.1025395 -13.52189 -2.7672835 0 314200 -2.7673577 -2.7673577 0.031290183 -7.4444573 1.5566037 5.9817241 -2.7673577 0 314300 -2.767381 -2.767381 0.16521511 0.84042243 -0.41058004 0.065802936 -2.767381 0 314400 -2.767384 -2.767384 -0.069451296 -0.32228313 -0.058737306 0.17266655 -2.767384 0 314500 -2.7673845 -2.7673845 0.1577365 0.10777187 0.23835173 0.12708589 -2.7673845 0 314600 -2.7673848 -2.7673848 0.0058860644 0.013629921 0.031273519 -0.027245247 -2.7673848 0 314700 -2.7673848 -2.7673848 0.0015191722 0.0034520247 -0.00035006049 0.0014555524 -2.7673848 0 314800 -2.7673848 -2.7673848 7.3167063e-05 5.6420588e-05 6.7352809e-05 9.5727792e-05 -2.7673848 0 314900 -2.7673848 -2.7673848 -5.5713152e-06 -1.5502342e-06 -2.6453155e-06 -1.2518396e-05 -2.7673848 0 315000 -2.7673848 -2.7673848 5.5556616e-06 7.045767e-06 6.8848946e-06 2.736323e-06 -2.7673848 0 315100 -2.7673848 -2.7673848 -8.1297924e-07 -1.2544777e-06 -9.346141e-07 -2.4984588e-07 -2.7673848 0 315200 -2.7673848 -2.7673848 4.9276738e-07 4.6378363e-07 5.4864327e-07 4.6587525e-07 -2.7673848 0 315300 -2.7673848 -2.7673848 7.0885499e-08 3.5453303e-08 8.4992916e-08 9.2210277e-08 -2.7673848 0 315353 -2.7673848 -2.7673848 -1.0724786e-08 8.9162578e-09 -1.7088123e-08 -2.4002492e-08 -2.7673848 0 Loop time of 2.51479 on 1 procs for 1163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76728349484 -2.76738482424 -2.76738482424 Force two-norm initial, final = 0.0197436 4.30059e-11 Force max component initial, final = 0.0187454 3.32765e-11 Final line search alpha, max atom move = 1 3.32765e-11 Iterations, force evaluations = 1163 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3832 | 2.3832 | 2.3832 | 0.0 | 94.77 Neigh | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.08 Comm | 0.030316 | 0.030316 | 0.030316 | 0.0 | 1.21 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.05 Other | | 0.09794 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315353 -2.7683926 -2.7683926 -3.6175973 1.849825 -2.0064281 -10.696189 -2.7683926 0 315400 -2.7684509 -2.7684509 -0.55510967 0.19075275 -0.55965453 -1.2964272 -2.7684509 0 315500 -2.7684554 -2.7684554 -0.32026002 -0.1650102 -0.16951168 -0.62625818 -2.7684554 0 315600 -2.7684561 -2.7684561 -0.062511844 -0.073141585 -0.0070914012 -0.10730255 -2.7684561 0 315700 -2.7684561 -2.7684561 -0.017989924 -0.022157433 0.0057718178 -0.037584157 -2.7684561 0 315800 -2.7684562 -2.7684562 3.4966875e-05 0.0017445144 0.00036072696 -0.0020003407 -2.7684562 0 315900 -2.7684562 -2.7684562 3.746915e-06 2.3228471e-05 1.2183545e-06 -1.320608e-05 -2.7684562 0 315976 -2.7684562 -2.7684562 1.4115564e-06 4.0262659e-06 1.1334004e-06 -9.2499722e-07 -2.7684562 0 Loop time of 1.53571 on 1 procs for 623 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76839256509 -2.7684561584 -2.7684561584 Force two-norm initial, final = 0.015832 8.02616e-09 Force max component initial, final = 0.0148229 5.5773e-09 Final line search alpha, max atom move = 1 5.5773e-09 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 95.42 Neigh | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.10 Comm | 0.015976 | 0.015976 | 0.015976 | 0.0 | 1.04 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.04 Other | | 0.052 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315976 -2.7689891 -2.7689891 -1.8763729 1.7697468 -1.7740105 -5.624855 -2.7689891 0 316000 -2.7690047 -2.7690047 0.4425467 0.53685725 -0.16319862 0.95398148 -2.7690047 0 316100 -2.7690064 -2.7690064 0.094071924 0.0059312613 0.10802982 0.16825468 -2.7690064 0 316200 -2.7690065 -2.7690065 0.012677463 0.015929302 0.00023738304 0.021865705 -2.7690065 0 316300 -2.7690065 -2.7690065 0.001453027 4.7173739e-05 0.0017453771 0.0025665302 -2.7690065 0 316400 -2.7690065 -2.7690065 7.4079411e-06 2.6530057e-05 1.9168889e-05 -2.3475123e-05 -2.7690065 0 316442 -2.7690065 -2.7690065 -1.4087449e-06 1.0947983e-08 4.5015982e-06 -8.7387809e-06 -2.7690065 0 Loop time of 0.971924 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.76898905677 -2.76900648106 -2.76900648106 Force two-norm initial, final = 0.00880037 1.58983e-08 Force max component initial, final = 0.00779294 1.21076e-08 Final line search alpha, max atom move = 0.5 6.05381e-09 Iterations, force evaluations = 466 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92104 | 0.92104 | 0.92104 | 0.0 | 94.76 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.08 Comm | 0.011659 | 0.011659 | 0.011659 | 0.0 | 1.20 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.05 Other | | 0.03787 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 316442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316442 -2.7688661 -2.7688661 0.56337597 0.90182784 -0.68880229 1.4771024 -2.7688661 0 316500 -2.7688672 -2.7688672 0.0029599644 -0.0081237101 0.005302599 0.011701004 -2.7688672 0 316600 -2.7688672 -2.7688672 0.0033372794 -0.013119079 0.0072907642 0.015840153 -2.7688672 0 316700 -2.7688672 -2.7688672 3.2216378e-06 -5.1240431e-06 3.6736442e-06 1.1115312e-05 -2.7688672 0 Loop time of 0.544347 on 1 procs for 258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76886605139 -2.76886723303 -2.76886723303 Force two-norm initial, final = 0.00264463 2.66176e-08 Force max component initial, final = 0.00204618 1.53976e-08 Final line search alpha, max atom move = 1 1.53976e-08 Iterations, force evaluations = 258 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51655 | 0.51655 | 0.51655 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065293 | 0.0065293 | 0.0065293 | 0.0 | 1.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.04 Other | | 0.021 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 316700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316700 -2.7679736 -2.7679736 3.2386555 0.79200757 -0.37204541 9.2960043 -2.7679736 0 316800 -2.7680147 -2.7680147 -0.0085009818 -0.45192358 0.15086243 0.2755582 -2.7680147 0 316900 -2.768016 -2.768016 -0.15610272 -0.20657565 -0.12686332 -0.13486918 -2.768016 0 317000 -2.7680161 -2.7680161 -0.009750933 0.0068049143 -0.034690481 -0.0013672319 -2.7680161 0 317100 -2.7680161 -2.7680161 -0.013342468 -0.023278478 -0.044771844 0.028022919 -2.7680161 0 317200 -2.7680161 -2.7680161 -0.00065813844 -0.00075985259 0.00045808672 -0.0016726495 -2.7680161 0 317300 -2.7680161 -2.7680161 0.00075549538 0.0011620029 0.00068015563 0.00042432758 -2.7680161 0 317400 -2.7680161 -2.7680161 4.8257912e-06 -2.8936263e-05 4.8943973e-06 3.851924e-05 -2.7680161 0 317404 -2.7680161 -2.7680161 5.7696303e-07 -3.3246569e-06 -2.5908374e-06 7.6463835e-06 -2.7680161 0 Loop time of 1.63266 on 1 procs for 704 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76797359392 -2.76801607862 -2.76801607862 Force two-norm initial, final = 0.013423 1.869e-08 Force max component initial, final = 0.0128779 1.05921e-08 Final line search alpha, max atom move = 0.5 5.29607e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 95.14 Neigh | 0.0019152 | 0.0019152 | 0.0019152 | 0.0 | 0.12 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 1.11 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.04 Other | | 0.05865 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317404 -2.7665088 -2.7665088 5.2558458 0.52691535 -0.1745423 15.415164 -2.7665088 0 317500 -2.766622 -2.766622 -0.084521638 0.21171335 0.39317435 -0.85845261 -2.766622 0 317600 -2.7666244 -2.7666244 0.014457576 -0.05357535 -0.079896102 0.17684418 -2.7666244 0 317700 -2.7666245 -2.7666245 0.010642005 0.015444057 0.0034246842 0.013057274 -2.7666245 0 317800 -2.7666245 -2.7666245 0.00552003 0.0035157324 0.0051057253 0.0079386324 -2.7666245 0 317900 -2.7666245 -2.7666245 -6.4553273e-05 -0.003389474 0.0027903729 0.00040544129 -2.7666245 0 318000 -2.7666245 -2.7666245 -0.00069765507 -0.0013205542 0.00045922276 -0.0012316337 -2.7666245 0 318100 -2.7666245 -2.7666245 -5.6735235e-05 -0.00010337842 -1.0911738e-05 -5.5915547e-05 -2.7666245 0 318110 -2.7666245 -2.7666245 -1.7039047e-08 1.7776842e-07 -3.6066477e-07 1.3177921e-07 -2.7666245 0 Loop time of 1.41839 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 = -2.76650883943 -2.76662448307 -2.76662448307 Force two-norm initial, final = 0.0222108 3.88255e-08 Force max component initial, final = 0.0213594 8.42468e-09 Final line search alpha, max atom move = 0.5 4.21234e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.342 | 1.342 | 1.342 | 0.0 | 94.62 Neigh | 0.0025554 | 0.0025554 | 0.0025554 | 0.0 | 0.18 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 1.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.05 Other | | 0.05562 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 318110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318110 -2.7647757 -2.7647757 6.3530987 -0.51556097 0.23284374 19.342013 -2.7647757 0 318200 -2.7649473 -2.7649473 0.044922495 0.034676759 0.0054386575 0.094652068 -2.7649473 0 318300 -2.7649475 -2.7649475 0.071115008 0.075244067 0.051465777 0.086635178 -2.7649475 0 318400 -2.7649475 -2.7649475 0.011160135 0.015678915 0.025688716 -0.0078872237 -2.7649475 0 318500 -2.7649475 -2.7649475 -0.00025572098 -0.00057860335 -0.00051252138 0.0003239618 -2.7649475 0 318600 -2.7649475 -2.7649475 0.00017729819 0.00026910486 1.4989372e-05 0.00024780033 -2.7649475 0 318700 -2.7649475 -2.7649475 -2.622795e-06 -1.727578e-07 -4.8589126e-06 -2.8367148e-06 -2.7649475 0 318734 -2.7649475 -2.7649475 2.800991e-07 -4.1025524e-08 6.9846337e-08 8.1147647e-07 -2.7649475 0 Loop time of 1.31289 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7647757001 -2.76494753658 -2.76494753658 Force two-norm initial, final = 0.027841 1.20855e-09 Force max component initial, final = 0.02681 1.12471e-09 Final line search alpha, max atom move = 1 1.12471e-09 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 94.63 Neigh | 0.0027761 | 0.0027761 | 0.0027761 | 0.0 | 0.21 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 1.23 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.05 Other | | 0.05087 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 318734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318734 -2.7630075 -2.7630075 7.1001912 -0.97008217 1.0161478 21.254508 -2.7630075 0 318800 -2.7631997 -2.7631997 -0.073552503 -0.12805055 -0.33126295 0.23865598 -2.7631997 0 318900 -2.763204 -2.763204 -0.11158959 -0.15861093 -0.10725377 -0.068904071 -2.763204 0 319000 -2.7632043 -2.7632043 0.079637322 0.11492457 0.10386087 0.020126521 -2.7632043 0 319100 -2.7632043 -2.7632043 0.0017075886 -0.00061309343 -0.0034663407 0.0092022 -2.7632043 0 319200 -2.7632043 -2.7632043 -0.0023530942 0.01179841 -0.013730555 -0.0051271375 -2.7632043 0 319300 -2.7632043 -2.7632043 5.4026066e-05 -0.00047049053 0.00083726312 -0.00020469439 -2.7632043 0 319400 -2.7632043 -2.7632043 5.7177059e-05 -0.00054268019 0.00021294679 0.00050126457 -2.7632043 0 319401 -2.7632043 -2.7632043 -0.00034580145 -0.00044493953 2.6958067e-05 -0.0006194229 -2.7632043 0 Loop time of 2.21264 on 1 procs for 667 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76300750699 -2.76320434204 -2.76320434204 Force two-norm initial, final = 0.0305891 1.11581e-06 Force max component initial, final = 0.0294738 8.58918e-07 Final line search alpha, max atom move = 1 8.58918e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1347 | 2.1347 | 2.1347 | 0.0 | 96.48 Neigh | 0.003233 | 0.003233 | 0.003233 | 0.0 | 0.15 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 0.80 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.03 Other | | 0.05616 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 319401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319401 -2.7613683 -2.7613683 6.8130603 -0.6582779 0.79449992 20.302959 -2.7613683 0 319500 -2.7615477 -2.7615477 -0.24996764 -0.30822583 -1.307885 0.86620794 -2.7615477 0 319600 -2.7615498 -2.7615498 0.0049496089 0.032457111 -0.027873141 0.010264857 -2.7615498 0 319700 -2.7615498 -2.7615498 5.8553966e-05 0.10648349 -0.062021048 -0.044286776 -2.7615498 0 319800 -2.7615498 -2.7615498 -0.001056228 -0.00022601687 -0.0018495406 -0.0010931265 -2.7615498 0 319886 -2.7615498 -2.7615498 -0.00046439206 -0.00047820191 -0.00047740864 -0.00043756562 -2.7615498 0 Loop time of 1.05136 on 1 procs for 485 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 = -2.7613682911 -2.7615498182 -2.7615498182 Force two-norm initial, final = 0.0292182 1.16742e-06 Force max component initial, final = 0.0281683 6.63841e-07 Final line search alpha, max atom move = 1 6.63841e-07 Iterations, force evaluations = 485 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99566 | 0.99566 | 0.99566 | 0.0 | 94.70 Neigh | 0.0031822 | 0.0031822 | 0.0031822 | 0.0 | 0.30 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 1.20 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.05 Other | | 0.03933 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 319886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319886 -2.7599134 -2.7599134 5.6251763 -1.758899 0.31087896 18.323549 -2.7599134 0 319900 -2.7600325 -2.7600325 -0.11791834 -0.72443233 0.62019954 -0.24952223 -2.7600325 0 320000 -2.7600571 -2.7600571 0.21759187 0.026879189 0.43213236 0.19376407 -2.7600571 0 320100 -2.7600589 -2.7600589 0.16892373 0.38441309 0.080224715 0.042133385 -2.7600589 0 320200 -2.7600601 -2.7600601 0.054625181 -0.024987275 -0.060472543 0.24933536 -2.7600601 0 320300 -2.7600613 -2.7600613 0.056757559 0.0052195149 -0.012773508 0.17782667 -2.7600613 0 320400 -2.7600613 -2.7600613 0.0042459345 0.004267922 0.005456998 0.0030128834 -2.7600613 0 320500 -2.7600613 -2.7600613 0.00014365516 0.00020768698 0.00030742052 -8.4142022e-05 -2.7600613 0 320535 -2.7600613 -2.7600613 -2.5384439e-05 -5.7203211e-05 -6.1826963e-05 4.2876857e-05 -2.7600613 0 Loop time of 1.97892 on 1 procs for 649 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75991343582 -2.76006128943 -2.76006128943 Force two-norm initial, final = 0.0264473 1.71381e-07 Force max component initial, final = 0.0254347 8.58543e-08 Final line search alpha, max atom move = 1 8.58543e-08 Iterations, force evaluations = 649 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8864 | 1.8864 | 1.8864 | 0.0 | 95.33 Neigh | 0.0035388 | 0.0035388 | 0.0035388 | 0.0 | 0.18 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 0.87 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.03 Other | | 0.07099 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 320535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320535 -2.7586734 -2.7586734 5.3134193 -1.1537787 0.60040896 16.493628 -2.7586734 0 320600 -2.7587873 -2.7587873 -0.31822891 0.00074265902 -0.59270694 -0.36272244 -2.7587873 0 320700 -2.7587901 -2.7587901 0.048115818 0.10077576 0.022153579 0.02141811 -2.7587901 0 320800 -2.7587905 -2.7587905 0.071255829 -0.0077167825 0.070302892 0.15118138 -2.7587905 0 320900 -2.7587906 -2.7587906 0.0017785757 -0.032349657 0.050611146 -0.012925762 -2.7587906 0 321000 -2.7587906 -2.7587906 -0.00014533604 -3.5717629e-05 -5.5457915e-05 -0.00034483259 -2.7587906 0 321100 -2.7587906 -2.7587906 -3.3541232e-05 -4.3509569e-05 -3.9978879e-05 -1.7135247e-05 -2.7587906 0 321200 -2.7587906 -2.7587906 -7.4707064e-07 -4.3003997e-06 -3.1859654e-06 5.2451531e-06 -2.7587906 0 321218 -2.7587906 -2.7587906 -1.3239896e-05 -2.3823947e-05 -2.7029752e-05 1.1134011e-05 -2.7587906 0 Loop time of 1.54288 on 1 procs for 683 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7586734285 -2.7587906231 -2.7587906231 Force two-norm initial, final = 0.0237317 5.24928e-08 Force max component initial, final = 0.0229046 3.755e-08 Final line search alpha, max atom move = 1 3.755e-08 Iterations, force evaluations = 683 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 94.19 Neigh | 0.0040581 | 0.0040581 | 0.0040581 | 0.0 | 0.26 Comm | 0.017555 | 0.017555 | 0.017555 | 0.0 | 1.14 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.04 Other | | 0.0673 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 321218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321218 -2.7576568 -2.7576568 4.0398172 -1.2789862 0.17308938 13.225348 -2.7576568 0 321300 -2.7577345 -2.7577345 0.12917199 0.069295044 0.062407243 0.25581367 -2.7577345 0 321400 -2.7577355 -2.7577355 0.019092486 -0.0047608011 0.014319858 0.0477184 -2.7577355 0 321500 -2.7577355 -2.7577355 0.0070036544 -0.016694486 0.0021175523 0.035587897 -2.7577355 0 321600 -2.7577355 -2.7577355 3.3889052e-05 -0.00031445693 -0.00023982495 0.00065594903 -2.7577355 0 321700 -2.7577355 -2.7577355 0.0028260366 4.4608742e-05 0.0044586007 0.0039749004 -2.7577355 0 321800 -2.7577355 -2.7577355 -0.00016970327 -0.00076728193 0.00020059314 5.7578983e-05 -2.7577355 0 321900 -2.7577355 -2.7577355 -8.8756527e-05 -0.00011337518 2.1960232e-05 -0.00017485463 -2.7577355 0 321924 -2.7577355 -2.7577355 1.129982e-08 7.5692952e-07 -4.7690961e-07 -2.4612045e-07 -2.7577355 0 Loop time of 1.57574 on 1 procs for 706 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75765682218 -2.7577354792 -2.7577354792 Force two-norm initial, final = 0.0190884 1.05805e-08 Force max component initial, final = 0.0183737 1.88955e-09 Final line search alpha, max atom move = 0.5 9.44773e-10 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 94.91 Neigh | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 0.16 Comm | 0.018307 | 0.018307 | 0.018307 | 0.0 | 1.16 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.05853 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 321924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321924 -2.7568484 -2.7568484 2.7669799 -1.3672129 -0.2203134 9.8884659 -2.7568484 0 322000 -2.7568945 -2.7568945 0.41630329 0.072796842 0.39727033 0.77884268 -2.7568945 0 322100 -2.756896 -2.756896 -0.15031208 -0.23201144 -0.059528021 -0.15939678 -2.756896 0 322200 -2.7568962 -2.7568962 -0.091329869 -0.13537085 -0.063654673 -0.074964081 -2.7568962 0 322300 -2.7568963 -2.7568963 -0.033206787 -0.029607671 -0.053652855 -0.016359835 -2.7568963 0 322400 -2.7568963 -2.7568963 -0.0031211394 -0.0045358674 0.00095062989 -0.0057781807 -2.7568963 0 322500 -2.7568963 -2.7568963 -0.00024860629 -0.00043570715 -0.0002646692 -4.5442525e-05 -2.7568963 0 322600 -2.7568963 -2.7568963 1.554065e-05 -3.0753341e-05 3.0799695e-05 4.6575597e-05 -2.7568963 0 322631 -2.7568963 -2.7568963 6.9584589e-09 1.5828551e-07 -4.079271e-08 -9.6617427e-08 -2.7568963 0 Loop time of 1.57706 on 1 procs for 707 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 = -2.75684838364 -2.75689625524 -2.75689625524 Force two-norm initial, final = 0.0143802 6.30085e-09 Force max component initial, final = 0.0137425 1.31577e-09 Final line search alpha, max atom move = 0.5 6.57886e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 93.84 Neigh | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.14 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 1.18 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.016421 | 0.016421 | 0.016421 | 0.0 | 1.04 Other | | 0.0598 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322631 -2.7562499 -2.7562499 2.2172389 -1.0946112 0.13208134 7.6142465 -2.7562499 0 322700 -2.7562768 -2.7562768 0.027596635 -0.18074325 -0.14820651 0.41173967 -2.7562768 0 322800 -2.7562772 -2.7562772 -0.055420433 -0.0044455043 -0.06999864 -0.091817155 -2.7562772 0 322900 -2.7562772 -2.7562772 0.019080138 0.043859079 0.020124445 -0.0067431095 -2.7562772 0 323000 -2.7562772 -2.7562772 0.00070060735 0.00081970904 0.0018968542 -0.00061474125 -2.7562772 0 323100 -2.7562772 -2.7562772 0.0011455888 0.0015386314 -0.0011687075 0.0030668424 -2.7562772 0 323200 -2.7562772 -2.7562772 2.6135738e-05 1.1267816e-05 6.1381756e-05 5.7576413e-06 -2.7562772 0 323283 -2.7562772 -2.7562772 -8.2729438e-06 1.0361335e-06 -6.6411191e-06 -1.9213846e-05 -2.7562772 0 Loop time of 1.51503 on 1 procs for 652 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75624991911 -2.75627724276 -2.75627724276 Force two-norm initial, final = 0.0110599 2.84283e-08 Force max component initial, final = 0.0105846 2.67089e-08 Final line search alpha, max atom move = 1 2.67089e-08 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 95.13 Neigh | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 1.13 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.04 Other | | 0.05514 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 323283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323283 -2.7558534 -2.7558534 1.7010889 -0.55025528 0.24708082 5.4064412 -2.7558534 0 323300 -2.7558649 -2.7558649 -0.013691822 -0.32717969 0.25080674 0.03529748 -2.7558649 0 323400 -2.7558662 -2.7558662 -0.20927304 -0.096982377 -0.213747 -0.31708974 -2.7558662 0 323500 -2.7558665 -2.7558665 0.072040556 0.087504975 0.077819191 0.050797502 -2.7558665 0 323600 -2.7558665 -2.7558665 -0.0072632533 -0.012452704 -0.01399894 0.0046618833 -2.7558665 0 323700 -2.7558665 -2.7558665 0.00015633899 -0.0039117672 0.007005592 -0.0026248078 -2.7558665 0 323800 -2.7558665 -2.7558665 -0.00027800294 -0.0026623771 0.0011789799 0.00064938834 -2.7558665 0 323900 -2.7558665 -2.7558665 9.4728138e-05 -0.000162055 0.00052494591 -7.8706491e-05 -2.7558665 0 323990 -2.7558665 -2.7558665 1.0399586e-07 1.1629393e-07 5.2755195e-08 1.4293846e-07 -2.7558665 0 Loop time of 1.60086 on 1 procs for 707 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75585336782 -2.75586646572 -2.75586646572 Force two-norm initial, final = 0.00779723 6.0552e-09 Force max component initial, final = 0.00751692 1.34051e-09 Final line search alpha, max atom move = 0.5 6.70253e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 93.79 Neigh | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.06 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 1.14 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.05 Other | | 0.07935 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 323990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323990 -2.7556552 -2.7556552 0.8538398 -0.27291899 0.11649167 2.7179467 -2.7556552 0 324000 -2.7556579 -2.7556579 0.0057749952 0.046994985 0.019578457 -0.049248457 -2.7556579 0 324100 -2.7556585 -2.7556585 -0.049935519 0.0049610129 -0.063461454 -0.091306115 -2.7556585 0 324200 -2.7556585 -2.7556585 -0.01459803 -0.029108357 0.00027835473 -0.014964089 -2.7556585 0 324300 -2.7556586 -2.7556586 -0.014869621 -0.010373384 -0.028610554 -0.0056249249 -2.7556586 0 324400 -2.7556586 -2.7556586 0.0059794197 0.0067427912 0.011263476 -6.8008542e-05 -2.7556586 0 324500 -2.7556586 -2.7556586 2.5931953e-05 1.4240034e-06 -5.9923233e-05 0.00013629509 -2.7556586 0 324600 -2.7556586 -2.7556586 -2.147844e-05 -2.2709215e-05 -3.6234036e-05 -5.4920705e-06 -2.7556586 0 324697 -2.7556586 -2.7556586 9.9688543e-09 7.3908458e-10 1.6312084e-08 1.2855395e-08 -2.7556586 0 Loop time of 1.57631 on 1 procs for 707 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75565519004 -2.75565855782 -2.75565855782 Force two-norm initial, final = 0.00391881 6.88155e-10 Force max component initial, final = 0.00377947 1.72205e-10 Final line search alpha, max atom move = 0.5 8.61025e-11 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 1.12 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.05 Other | | 0.05613 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324697 -2.7556509 -2.7556509 0.033131092 0.004633466 -0.0093301018 0.10408991 -2.7556509 0 324700 -2.7556509 -2.7556509 0.0054030193 -0.047137717 0.054707559 0.0086392162 -2.7556509 0 324800 -2.7556509 -2.7556509 -0.0011663126 -0.00062149057 -0.0016219815 -0.0012554659 -2.7556509 0 324900 -2.7556509 -2.7556509 -3.8137722e-06 5.7564141e-06 -6.4636553e-05 4.7438822e-05 -2.7556509 0 324939 -2.7556509 -2.7556509 7.9348603e-06 9.9922457e-06 -2.5181046e-06 1.633044e-05 -2.7556509 0 Loop time of 0.526736 on 1 procs for 242 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 = -2.75565093962 -2.75565094487 -2.75565094487 Force two-norm initial, final = 0.000150251 2.69856e-08 Force max component initial, final = 0.000144754 2.27101e-08 Final line search alpha, max atom move = 1 2.27101e-08 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50076 | 0.50076 | 0.50076 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060313 | 0.0060313 | 0.0060313 | 0.0 | 1.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.05 Other | | 0.01962 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324939 -2.7558407 -2.7558407 -0.76582897 0.27305635 -0.1312814 -2.4392619 -2.7558407 0 325000 -2.7558434 -2.7558434 0.021702347 0.039624867 0.022456009 0.0030261661 -2.7558434 0 325100 -2.7558435 -2.7558435 -0.0033811581 -0.0048051956 -0.0033000576 -0.0020382212 -2.7558435 0 325200 -2.7558435 -2.7558435 0.00064298915 0.0007053432 0.0011817207 4.1903548e-05 -2.7558435 0 325292 -2.7558435 -2.7558435 -6.1130574e-06 -2.5430376e-06 -4.4066041e-06 -1.1389531e-05 -2.7558435 0 Loop time of 0.746925 on 1 procs for 353 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 = -2.75584068121 -2.75584348336 -2.75584348336 Force two-norm initial, final = 0.00352204 3.64382e-08 Force max component initial, final = 0.0033922 1.5839e-08 Final line search alpha, max atom move = 0.5 7.91951e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70856 | 0.70856 | 0.70856 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089047 | 0.0089047 | 0.0089047 | 0.0 | 1.19 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Other | | 0.02906 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325292 -2.7562269 -2.7562269 -1.5478436 0.52388703 -0.25026876 -4.9171491 -2.7562269 0 325300 -2.7562352 -2.7562352 -0.3565227 0.8156639 0.98774611 -2.8729781 -2.7562352 0 325400 -2.7562384 -2.7562384 -0.084632189 -0.10682834 -0.051276739 -0.095791489 -2.7562384 0 325500 -2.7562385 -2.7562385 0.002224516 0.0062407704 -0.0077315037 0.0081642813 -2.7562385 0 325600 -2.7562385 -2.7562385 0.00096055455 0.0033864612 0.013375237 -0.013880034 -2.7562385 0 325700 -2.7562385 -2.7562385 0.0010425218 0.0020673494 -0.00048585975 0.0015460758 -2.7562385 0 325800 -2.7562385 -2.7562385 -0.00035734467 -0.00086465209 6.8782096e-06 -0.00021426013 -2.7562385 0 325900 -2.7562385 -2.7562385 -3.0656517e-05 -6.1967841e-05 1.5587878e-05 -4.5589589e-05 -2.7562385 0 325999 -2.7562385 -2.7562385 2.3813158e-08 1.3323289e-07 -1.6064073e-07 9.8847314e-08 -2.7562385 0 Loop time of 2.43169 on 1 procs for 707 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75622685799 -2.7562384773 -2.7562384773 Force two-norm initial, final = 0.00709552 4.36166e-09 Force max component initial, final = 0.00683765 9.20483e-10 Final line search alpha, max atom move = 0.5 4.60242e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.269 | 2.269 | 2.269 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041349 | 0.041349 | 0.041349 | 0.0 | 1.70 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.03 Other | | 0.1204 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325999 -2.7568139 -2.7568139 -2.31595 0.7486844 -0.36673034 -7.3298042 -2.7568139 0 326000 -2.7568151 -2.7568151 1.083577 1.7761146 1.3711768 0.10343966 -2.7568151 0 326100 -2.7568398 -2.7568398 0.18799562 0.44922844 0.12044182 -0.0056833966 -2.7568398 0 326200 -2.7568402 -2.7568402 0.020736252 0.03071946 -0.023320557 0.054809852 -2.7568402 0 326300 -2.7568402 -2.7568402 -0.0025552489 -0.038915301 0.04740523 -0.016155676 -2.7568402 0 326400 -2.7568402 -2.7568402 0.005847758 -0.0010891492 -0.0017535073 0.020385931 -2.7568402 0 326500 -2.7568402 -2.7568402 0.0044222767 0.0061273492 0.0041842807 0.0029552002 -2.7568402 0 326600 -2.7568402 -2.7568402 0.0010350945 0.0057234385 0.0037783945 -0.0063965497 -2.7568402 0 326700 -2.7568402 -2.7568402 -0.0010312348 -0.00075687672 -0.00050921188 -0.0018276159 -2.7568402 0 326800 -2.7568402 -2.7568402 0.00026497009 0.00019803889 0.00045136075 0.00014551062 -2.7568402 0 326900 -2.7568402 -2.7568402 -4.6185863e-05 -8.4933344e-05 3.8290559e-05 -9.1914803e-05 -2.7568402 0 327000 -2.7568402 -2.7568402 -3.9891098e-05 -0.0001760503 2.6770046e-05 2.9606961e-05 -2.7568402 0 327100 -2.7568402 -2.7568402 1.0418396e-05 -1.1562798e-05 2.8369153e-06 3.9981072e-05 -2.7568402 0 327200 -2.7568402 -2.7568402 -8.1502734e-07 -1.8179494e-06 -8.8158089e-08 -5.3897452e-07 -2.7568402 0 327300 -2.7568402 -2.7568402 8.9157975e-09 5.2857009e-09 3.2300637e-08 -1.0838946e-08 -2.7568402 0 327400 -2.7568402 -2.7568402 -3.0297518e-10 -2.0768367e-10 -2.8277038e-10 -4.1847149e-10 -2.7568402 0 327500 -2.7568402 -2.7568402 5.656234e-10 1.1013747e-09 2.9669631e-10 2.9879918e-10 -2.7568402 0 327514 -2.7568402 -2.7568402 6.7355811e-10 1.2062554e-09 -2.3943183e-10 1.0538507e-09 -2.7568402 0 Loop time of 4.14422 on 1 procs for 1515 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75681387351 -2.75684022656 -2.75684022656 Force two-norm initial, final = 0.010573 2.27804e-12 Force max component initial, final = 0.0101912 1.67678e-12 Final line search alpha, max atom move = 1 1.67678e-12 Iterations, force evaluations = 1515 3022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9413 | 3.9413 | 3.9413 | 0.0 | 95.10 Neigh | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.02 Comm | 0.039352 | 0.039352 | 0.039352 | 0.0 | 0.95 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.04 Other | | 0.1607 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 327514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327514 -2.7576071 -2.7576071 -3.0695964 0.93797265 -0.48008349 -9.6666785 -2.7576071 0 327600 -2.7576536 -2.7576536 -0.011217578 -0.12314602 0.038604562 0.050888727 -2.7576536 0 327700 -2.7576539 -2.7576539 -0.0033746161 -0.058276629 -0.020773408 0.068926188 -2.7576539 0 327800 -2.7576539 -2.7576539 -0.00017213787 0.0001976241 -0.00080570352 9.1665817e-05 -2.7576539 0 327867 -2.7576539 -2.7576539 -5.5080654e-06 1.4891466e-05 -2.6652925e-05 -4.7627376e-06 -2.7576539 0 Loop time of 0.798942 on 1 procs for 353 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75760711007 -2.75765392351 -2.75765392351 Force two-norm initial, final = 0.0139385 9.33042e-08 Force max component initial, final = 0.0134376 3.70411e-08 Final line search alpha, max atom move = 0.5 1.85206e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76052 | 0.76052 | 0.76052 | 0.0 | 95.19 Neigh | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.13 Comm | 0.0089223 | 0.0089223 | 0.0089223 | 0.0 | 1.12 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.04 Other | | 0.02813 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 327867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327867 -2.7586193 -2.7586193 -3.4591323 1.5225878 -0.50598341 -11.394001 -2.7586193 0 327900 -2.7586845 -2.7586845 0.24560412 0.049416117 0.17473243 0.5126638 -2.7586845 0 328000 -2.7586886 -2.7586886 -0.010927536 -0.0041659414 -0.012375272 -0.016241394 -2.7586886 0 328100 -2.7586886 -2.7586886 0.0078833668 0.015786744 0.012403991 -0.0045406341 -2.7586886 0 328200 -2.7586886 -2.7586886 -0.00025063218 0.0022056598 -0.0016247084 -0.0013328479 -2.7586886 0 328300 -2.7586886 -2.7586886 3.1756904e-05 0.0007187044 -0.00038689953 -0.00023653415 -2.7586886 0 328342 -2.7586886 -2.7586886 -2.2213382e-06 3.3859486e-06 -4.4588234e-06 -5.5911399e-06 -2.7586886 0 Loop time of 1.03797 on 1 procs for 475 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75861932869 -2.75868864694 -2.75868864694 Force two-norm initial, final = 0.0165248 1.83859e-08 Force max component initial, final = 0.0158345 7.77027e-09 Final line search alpha, max atom move = 1 7.77027e-09 Iterations, force evaluations = 475 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98702 | 0.98702 | 0.98702 | 0.0 | 95.09 Neigh | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.09 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 1.13 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.04 Other | | 0.03782 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 328342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328342 -2.7598402 -2.7598402 -4.4999423 1.1435823 -0.68807661 -13.955332 -2.7598402 0 328400 -2.759937 -2.759937 -0.13506411 -0.17816594 0.54904138 -0.77606776 -2.759937 0 328500 -2.7599413 -2.7599413 0.029394131 -0.5117113 0.24804547 0.35184822 -2.7599413 0 328600 -2.7599421 -2.7599421 0.0048439367 -0.031230032 0.091286081 -0.045524239 -2.7599421 0 328700 -2.7599422 -2.7599422 -0.0082570786 -0.024241617 -0.021585584 0.021055965 -2.7599422 0 328800 -2.7599422 -2.7599422 -0.020926151 -0.036321878 -0.0082275848 -0.018228991 -2.7599422 0 328900 -2.7599422 -2.7599422 0.0010876967 -0.0042224461 0.0063466971 0.0011388392 -2.7599422 0 329000 -2.7599422 -2.7599422 4.1216536e-05 -4.7662842e-05 0.00013680163 3.4510818e-05 -2.7599422 0 329050 -2.7599422 -2.7599422 6.9758512e-07 1.0344775e-05 1.077204e-05 -1.902406e-05 -2.7599422 0 Loop time of 1.64504 on 1 procs for 708 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75984020232 -2.75994218688 -2.75994218688 Force two-norm initial, final = 0.0201018 4.68708e-08 Force max component initial, final = 0.019388 2.64303e-08 Final line search alpha, max atom move = 0.5 1.32152e-08 Iterations, force evaluations = 708 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5655 | 1.5655 | 1.5655 | 0.0 | 95.16 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 1.11 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.04 Other | | 0.0596 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 329050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329050 -2.7612696 -2.7612696 -4.9446486 1.4667726 -0.64472697 -15.655991 -2.7612696 0 329100 -2.7613948 -2.7613948 0.38883123 -0.55911991 1.6779208 0.04769279 -2.7613948 0 329200 -2.7614031 -2.7614031 0.22731527 0.14129775 0.14723349 0.39341458 -2.7614031 0 329300 -2.7614038 -2.7614038 -0.020653461 0.035693401 -0.10577969 0.0081259095 -2.7614038 0 329400 -2.7614039 -2.7614039 -0.080818787 -0.11793619 -0.05202304 -0.07249713 -2.7614039 0 329500 -2.7614039 -2.7614039 -0.012936909 -0.025289935 -0.033645847 0.020125054 -2.7614039 0 329600 -2.7614039 -2.7614039 -9.1613122e-05 -0.00024732309 -0.00015349144 0.00012597516 -2.7614039 0 329700 -2.7614039 -2.7614039 -3.6788849e-06 -1.1215798e-05 -2.6951471e-06 2.8742898e-06 -2.7614039 0 329800 -2.7614039 -2.7614039 -1.5117877e-07 -1.6119263e-07 -2.9491178e-07 2.5680961e-09 -2.7614039 0 329900 -2.7614039 -2.7614039 1.4961831e-08 3.7843738e-08 1.1459693e-08 -4.4179389e-09 -2.7614039 0 330000 -2.7614039 -2.7614039 -7.7664145e-09 -6.7066777e-09 -3.0868883e-08 1.4276317e-08 -2.7614039 0 330014 -2.7614039 -2.7614039 -3.3362145e-08 -2.0067977e-08 -6.0041252e-09 -7.4014332e-08 -2.7614039 0 Loop time of 2.19968 on 1 procs for 964 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76126956833 -2.76140389876 -2.76140389876 Force two-norm initial, final = 0.0225716 1.08416e-10 Force max component initial, final = 0.0217421 1.0279e-10 Final line search alpha, max atom move = 1 1.0279e-10 Iterations, force evaluations = 964 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0747 | 2.0747 | 2.0747 | 0.0 | 94.32 Neigh | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.07 Comm | 0.024336 | 0.024336 | 0.024336 | 0.0 | 1.11 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.04 Other | | 0.09796 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330014 -2.7628915 -2.7628915 -5.8081689 0.82633152 -1.0965426 -17.154296 -2.7628915 0 330100 -2.7630509 -2.7630509 0.12515775 -0.010035654 1.1061628 -0.72065393 -2.7630509 0 330200 -2.7630518 -2.7630518 0.059949419 0.14964914 -0.040092777 0.070291897 -2.7630518 0 330300 -2.7630519 -2.7630519 0.00037585411 0.023423894 -0.037781418 0.015485086 -2.7630519 0 330400 -2.7630519 -2.7630519 0.0070197763 0.0010100162 0.01351552 0.0065337929 -2.7630519 0 330500 -2.7630519 -2.7630519 -0.0023928281 -0.0033086389 -0.0012958322 -0.0025740132 -2.7630519 0 330600 -2.7630519 -2.7630519 0.0023377966 0.0015487265 0.002163383 0.0033012805 -2.7630519 0 330700 -2.7630519 -2.7630519 -0.00014589227 -7.950705e-05 -5.5340301e-05 -0.00030282947 -2.7630519 0 330779 -2.7630519 -2.7630519 -2.6951381e-06 3.355155e-06 -3.5164748e-05 2.3724178e-05 -2.7630519 0 Loop time of 1.70803 on 1 procs for 765 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76289147256 -2.76305189406 -2.76305189406 Force two-norm initial, final = 0.0246905 8.18937e-08 Force max component initial, final = 0.0238121 4.87923e-08 Final line search alpha, max atom move = 1 4.87923e-08 Iterations, force evaluations = 765 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6275 | 1.6275 | 1.6275 | 0.0 | 95.29 Neigh | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.04 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 1.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.06008 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330779 -2.7646253 -2.7646253 -5.6875397 0.84500604 -0.77454428 -17.133081 -2.7646253 0 330800 -2.7647697 -2.7647697 0.44600449 0.92032065 1.3678174 -0.95012458 -2.7647697 0 330900 -2.7647963 -2.7647963 -0.00078258543 0.031799967 0.20381311 -0.23796083 -2.7647963 0 331000 -2.7647968 -2.7647968 -0.00051793274 -0.00066946186 -0.0066155268 0.0057311905 -2.7647968 0 331100 -2.7647968 -2.7647968 -1.7790464e-05 0.00011944142 9.7590225e-05 -0.00027040303 -2.7647968 0 331134 -2.7647968 -2.7647968 -1.9441526e-08 1.1890396e-06 -6.7199164e-07 -5.7537252e-07 -2.7647968 0 Loop time of 0.778642 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 = -2.76462529791 -2.76479683016 -2.76479683016 Force two-norm initial, final = 0.024683 1.52877e-07 Force max component initial, final = 0.0237712 2.83649e-08 Final line search alpha, max atom move = 0.5 1.41824e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73645 | 0.73645 | 0.73645 | 0.0 | 94.58 Neigh | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.21 Comm | 0.009372 | 0.009372 | 0.009372 | 0.0 | 1.20 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.05 Other | | 0.03079 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331134 -2.7663455 -2.7663455 -5.6765095 0.44130915 -0.68887234 -16.781965 -2.7663455 0 331200 -2.766497 -2.766497 -0.11375933 0.22036531 0.52819133 -1.0898346 -2.766497 0 331300 -2.7665028 -2.7665028 0.020267037 -0.26544331 0.14140987 0.18483455 -2.7665028 0 331400 -2.7665032 -2.7665032 -0.0059231152 -0.020522978 -0.10023638 0.10299001 -2.7665032 0 331500 -2.7665032 -2.7665032 0.11511929 0.039095078 0.17070343 0.13555935 -2.7665032 0 331600 -2.7665033 -2.7665033 -0.0016869329 -0.0055452353 0.0017808432 -0.0012964066 -2.7665033 0 331700 -2.7665033 -2.7665033 0.0016089842 0.00045859954 0.0029480868 0.0014202663 -2.7665033 0 331796 -2.7665033 -2.7665033 -3.9528074e-06 -1.9141269e-05 1.3264199e-05 -5.9813517e-06 -2.7665033 0 Loop time of 1.4728 on 1 procs for 662 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 = -2.76634546819 -2.7665032704 -2.7665032704 Force two-norm initial, final = 0.0241265 4.58756e-08 Force max component initial, final = 0.0232726 2.65292e-08 Final line search alpha, max atom move = 1 2.65292e-08 Iterations, force evaluations = 662 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 94.98 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.05 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 1.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.05547 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 331796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331796 -2.7678436 -2.7678436 -5.0164074 -0.57552331 -0.31636411 -14.157335 -2.7678436 0 331800 -2.7679143 -2.7679143 -9.746745 -11.547929 -10.086285 -7.6060201 -2.7679143 0 331900 -2.7679545 -2.7679545 -0.56526114 -0.72440358 -0.16396312 -0.80741673 -2.7679545 0 332000 -2.7679553 -2.7679553 0.13310675 0.035253831 0.063273191 0.30079323 -2.7679553 0 332100 -2.7679555 -2.7679555 -0.012055111 0.019475817 0.0059910943 -0.061632243 -2.7679555 0 332200 -2.7679556 -2.7679556 0.0065870776 0.0040253755 -0.017358841 0.033094698 -2.7679556 0 332300 -2.7679556 -2.7679556 0.00034182008 0.0003428208 0.00054468679 0.00013795265 -2.7679556 0 332400 -2.7679556 -2.7679556 -3.7507371e-07 9.5397769e-07 1.7392749e-06 -3.8184737e-06 -2.7679556 0 332485 -2.7679556 -2.7679556 -2.326328e-07 -1.6870115e-07 9.958761e-08 -6.2878487e-07 -2.7679556 0 Loop time of 1.4697 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 = -2.7678436109 -2.76795555959 -2.76795555959 Force two-norm initial, final = 0.0203588 1.18647e-09 Force max component initial, final = 0.0196242 8.71645e-10 Final line search alpha, max atom move = 1 8.71645e-10 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3913 | 1.3913 | 1.3913 | 0.0 | 94.66 Neigh | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.15 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 1.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.04 Other | | 0.0576 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332485 -2.7688431 -2.7688431 -3.1813217 -0.73328947 0.2932947 -9.1039702 -2.7688431 0 332500 -2.7688828 -2.7688828 0.13307039 0.053850318 0.083419894 0.26194095 -2.7688828 0 332600 -2.7688885 -2.7688885 0.17339339 0.2903962 0.14533159 0.084452378 -2.7688885 0 332700 -2.7688885 -2.7688885 0.0083262846 0.024066751 0.0019320474 -0.0010199443 -2.7688885 0 332800 -2.7688885 -2.7688885 0.0014077975 0.0073186321 0.0017060203 -0.0048012597 -2.7688885 0 332900 -2.7688885 -2.7688885 0.00012945782 0.00023283939 0.00022322369 -6.7689631e-05 -2.7688885 0 333000 -2.7688885 -2.7688885 4.1203192e-07 2.735194e-05 8.6297581e-06 -3.4745602e-05 -2.7688885 0 333008 -2.7688885 -2.7688885 1.847435e-06 -2.4835112e-05 9.9193816e-05 -6.8816399e-05 -2.7688885 0 Loop time of 1.21993 on 1 procs for 523 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76884314383 -2.76888852071 -2.76888852071 Force two-norm initial, final = 0.0131295 1.71193e-07 Force max component initial, final = 0.0126148 1.37415e-07 Final line search alpha, max atom move = 1 1.37415e-07 Iterations, force evaluations = 523 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 95.19 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 1.11 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.04 Other | | 0.04369 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333008 -2.7691149 -2.7691149 -0.81318991 -0.90997657 0.62124378 -2.1508369 -2.7691149 0 333100 -2.7691173 -2.7691173 -0.0090877452 -0.010309503 -0.0116924 -0.0052613331 -2.7691173 0 333200 -2.7691173 -2.7691173 0.0055869365 0.0094725985 0.0085388394 -0.0012506284 -2.7691173 0 333290 -2.7691173 -2.7691173 -7.8585026e-05 -5.0052458e-05 -5.5604442e-05 -0.00013009818 -2.7691173 0 Loop time of 0.606126 on 1 procs for 282 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76911485101 -2.76911729123 -2.76911729123 Force two-norm initial, final = 0.00344716 2.4123e-07 Force max component initial, final = 0.00297961 1.8023e-07 Final line search alpha, max atom move = 1 1.8023e-07 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57453 | 0.57453 | 0.57453 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007338 | 0.007338 | 0.007338 | 0.0 | 1.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.05 Other | | 0.02394 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 333290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333290 -2.7686153 -2.7686153 1.7752804 -1.7864927 1.74775 5.3645839 -2.7686153 0 333300 -2.7686275 -2.7686275 -0.11909245 0.12922111 -0.16880868 -0.31768978 -2.7686275 0 333400 -2.7686301 -2.7686301 -0.0078609405 0.0047308659 -0.0048807571 -0.02343293 -2.7686301 0 333500 -2.7686301 -2.7686301 -0.0050596764 0.014988155 0.0090874004 -0.039254585 -2.7686301 0 333600 -2.7686301 -2.7686301 0.00035698979 0.00023838307 0.0028589315 -0.0020263452 -2.7686301 0 333700 -2.7686301 -2.7686301 -0.0016201559 -0.0018814204 -0.001430787 -0.0015482603 -2.7686301 0 333800 -2.7686301 -2.7686301 -1.0735964e-06 -6.6894543e-05 -3.6828193e-05 0.00010050195 -2.7686301 0 333900 -2.7686301 -2.7686301 0.00010440527 7.3819165e-05 9.5812262e-05 0.00014358438 -2.7686301 0 334000 -2.7686301 -2.7686301 -2.7433842e-05 -5.6577378e-05 3.7985325e-05 -6.3709473e-05 -2.7686301 0 334095 -2.7686301 -2.7686301 -6.3689592e-07 -1.0839923e-06 1.8951721e-06 -2.7218676e-06 -2.7686301 0 Loop time of 1.73785 on 1 procs for 805 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76861532589 -2.7686301395 -2.7686301395 Force two-norm initial, final = 0.00845607 5.60908e-09 Force max component initial, final = 0.0074313 3.77033e-09 Final line search alpha, max atom move = 1 3.77033e-09 Iterations, force evaluations = 805 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6392 | 1.6392 | 1.6392 | 0.0 | 94.32 Neigh | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.06 Comm | 0.032367 | 0.032367 | 0.032367 | 0.0 | 1.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.06441 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334095 -2.7675266 -2.7675266 3.9187617 -2.0921861 2.2705893 11.577882 -2.7675266 0 334100 -2.7675697 -2.7675697 -4.8789533 -5.3543407 -0.26441201 -9.0181072 -2.7675697 0 334200 -2.7675898 -2.7675898 -0.11012712 -0.31713269 -0.13407366 0.12082499 -2.7675898 0 334300 -2.7675907 -2.7675907 -0.16073147 -0.24860634 -0.2051467 -0.028441389 -2.7675907 0 334400 -2.7675911 -2.7675911 -0.0090501672 0.012105951 -0.020590356 -0.018666096 -2.7675911 0 334500 -2.7675912 -2.7675912 -0.037754596 -0.02843061 0.01463805 -0.099471228 -2.7675912 0 334600 -2.7675912 -2.7675912 0.0099746977 -0.005627919 0.012503762 0.023048251 -2.7675912 0 334700 -2.7675912 -2.7675912 0.00069931487 0.00011627447 0.00015302354 0.0018286466 -2.7675912 0 334800 -2.7675912 -2.7675912 0.00040133767 -0.00022981318 -0.0006498745 0.0020837007 -2.7675912 0 334900 -2.7675912 -2.7675912 0.00010537222 0.00023603773 0.00022306905 -0.00014299012 -2.7675912 0 335000 -2.7675912 -2.7675912 -1.4862083e-05 -1.1969649e-05 -1.1291348e-05 -2.1325251e-05 -2.7675912 0 335031 -2.7675912 -2.7675912 1.3622262e-06 3.6179952e-06 4.1779759e-06 -3.7092923e-06 -2.7675912 0 Loop time of 2.01967 on 1 procs for 936 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 = -2.76752655418 -2.76759120886 -2.76759120886 Force two-norm initial, final = 0.0171864 9.56764e-09 Force max component initial, final = 0.0160401 5.78914e-09 Final line search alpha, max atom move = 1 5.78914e-09 Iterations, force evaluations = 936 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9174 | 1.9174 | 1.9174 | 0.0 | 94.93 Neigh | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.09 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 1.18 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.05 Other | | 0.07575 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335031 -2.7661368 -2.7661368 5.2017926 -2.2285286 2.4859247 15.347982 -2.7661368 0 335100 -2.7662424 -2.7662424 -0.49036658 -0.062517386 -0.0013453125 -1.407237 -2.7662424 0 335200 -2.7662455 -2.7662455 0.036369389 0.12076066 0.14813914 -0.15979163 -2.7662455 0 335300 -2.7662456 -2.7662456 0.052214485 0.020276566 0.027742637 0.10862425 -2.7662456 0 335400 -2.7662456 -2.7662456 0.028572734 0.013825331 0.075500196 -0.0036073249 -2.7662456 0 335500 -2.7662456 -2.7662456 0.037275442 0.039319518 0.0087556906 0.063751119 -2.7662456 0 335600 -2.7662456 -2.7662456 -0.00094405443 -0.0078413869 0.00064991875 0.0043593049 -2.7662456 0 335700 -2.7662456 -2.7662456 -0.00085066842 -0.00054611216 -0.0012400232 -0.00076586995 -2.7662456 0 335742 -2.7662456 -2.7662456 -6.8552215e-07 -1.3350319e-06 1.3330905e-07 -8.5484365e-07 -2.7662456 0 Loop time of 1.52998 on 1 procs for 711 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76613677042 -2.76624564837 -2.76624564837 Force two-norm initial, final = 0.022538 1.70828e-07 Force max component initial, final = 0.0212686 2.99475e-08 Final line search alpha, max atom move = 0.5 1.49737e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 94.96 Neigh | 0.0019903 | 0.0019903 | 0.0019903 | 0.0 | 0.13 Comm | 0.017779 | 0.017779 | 0.017779 | 0.0 | 1.16 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.05 Other | | 0.05651 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19782 ave 19782 max 19782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19782 Ave neighs/atom = 170.534 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 : 335742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335742 -2.7652211 -2.7652211 3.9091228 1.2970128 -0.43640929 10.866765 -2.7652211 0 335800 -2.7652745 -2.7652745 -0.77544059 -0.39697767 -0.59370042 -1.3356437 -2.7652745 0 335900 -2.765276 -2.765276 -0.098436662 -0.078376566 -0.12446551 -0.092467913 -2.765276 0 336000 -2.7652761 -2.7652761 -0.013096459 -0.018567288 -0.020930077 0.00020798744 -2.7652761 0 336100 -2.7652761 -2.7652761 0.0021148964 -0.0075726018 -0.0031287633 0.017046054 -2.7652761 0 336200 -2.7652761 -2.7652761 -0.0027161958 -0.0030536378 -0.0012149514 -0.0038799981 -2.7652761 0 336300 -2.7652761 -2.7652761 0.001204689 0.001389503 0.00067518896 0.0015493749 -2.7652761 0 336400 -2.7652761 -2.7652761 -0.00014909245 -0.00015034399 -0.00011334151 -0.00018359184 -2.7652761 0 336452 -2.7652761 -2.7652761 -3.3531804e-07 -1.3535509e-06 4.4147676e-08 3.034491e-07 -2.7652761 0 Loop time of 1.80553 on 1 procs for 710 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76522112516 -2.76527608967 -2.76527608967 Force two-norm initial, final = 0.0157247 3.27687e-08 Force max component initial, final = 0.0150638 7.88164e-09 Final line search alpha, max atom move = 0.5 3.94082e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.729 | 1.729 | 1.729 | 0.0 | 95.76 Neigh | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.09 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 0.98 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.04 Other | | 0.0565 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336452 -2.7636545 -2.7636545 5.9088669 -1.9796346 2.0545893 17.651646 -2.7636545 0 336500 -2.763788 -2.763788 0.70688826 1.0252634 -0.373608 1.4690094 -2.763788 0 336600 -2.7637925 -2.7637925 -0.015900751 0.009749167 -0.011442551 -0.046008868 -2.7637925 0 336700 -2.7637926 -2.7637926 -0.026569793 -0.01778962 -0.044040821 -0.017878938 -2.7637926 0 336800 -2.7637926 -2.7637926 -5.2556911e-05 -0.00056323671 0.00041718752 -1.1621545e-05 -2.7637926 0 336900 -2.7637926 -2.7637926 -0.00021804376 -0.00024001627 -0.00013585037 -0.00027826462 -2.7637926 0 336921 -2.7637926 -2.7637926 -0.00012249541 -5.7057232e-06 -0.00011864921 -0.00024313131 -2.7637926 0 Loop time of 1.00823 on 1 procs for 469 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 = -2.76365454248 -2.76379257636 -2.76379257636 Force two-norm initial, final = 0.0256591 4.05769e-07 Force max component initial, final = 0.0244757 3.37107e-07 Final line search alpha, max atom move = 1 3.37107e-07 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95046 | 0.95046 | 0.95046 | 0.0 | 94.27 Neigh | 0.0026977 | 0.0026977 | 0.0026977 | 0.0 | 0.27 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 1.59 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.05 Other | | 0.03847 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 336921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336921 -2.7622836 -2.7622836 5.7291534 -1.8519668 2.285156 16.754271 -2.7622836 0 337000 -2.7624064 -2.7624064 0.047188986 0.2564928 -0.31680791 0.20188206 -2.7624064 0 337100 -2.7624068 -2.7624068 -0.0072688319 -0.036046563 0.0086130791 0.0056269885 -2.7624068 0 337200 -2.7624068 -2.7624068 -0.0013307719 0.00018731733 -0.0086256573 0.0044460244 -2.7624068 0 337300 -2.7624068 -2.7624068 0.00030144807 0.00051219882 0.00071465787 -0.00032251248 -2.7624068 0 337400 -2.7624068 -2.7624068 0.00017671965 1.7623252e-05 2.3910024e-05 0.00048862566 -2.7624068 0 337500 -2.7624068 -2.7624068 -0.00029015328 -0.00034964469 -0.00029706693 -0.00022374823 -2.7624068 0 337600 -2.7624068 -2.7624068 3.6316662e-05 0.00011280905 9.5069051e-05 -9.8928111e-05 -2.7624068 0 337700 -2.7624068 -2.7624068 -6.8410317e-07 9.338424e-07 -2.0575421e-06 -9.2860982e-07 -2.7624068 0 337707 -2.7624068 -2.7624068 -1.0141405e-06 2.0645156e-06 -1.9832072e-06 -3.1237298e-06 -2.7624068 0 Loop time of 1.87117 on 1 procs for 786 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7622836375 -2.76240679639 -2.76240679639 Force two-norm initial, final = 0.0243975 6.46252e-09 Force max component initial, final = 0.0232407 4.33297e-09 Final line search alpha, max atom move = 0.5 2.16648e-09 Iterations, force evaluations = 786 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7547 | 1.7547 | 1.7547 | 0.0 | 93.77 Neigh | 0.0030751 | 0.0030751 | 0.0030751 | 0.0 | 0.16 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 1.90 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.05 Other | | 0.07695 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 337707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337707 -2.7611016 -2.7611016 4.8664043 -1.8227045 1.6815143 14.740403 -2.7611016 0 337800 -2.7611922 -2.7611922 0.17101156 0.17564845 -0.20679685 0.54418309 -2.7611922 0 337900 -2.7611963 -2.7611963 0.091439382 0.072942978 -0.02373247 0.22510764 -2.7611963 0 338000 -2.7611967 -2.7611967 0.056177053 0.070669742 -0.0010856863 0.098947104 -2.7611967 0 338100 -2.7611968 -2.7611968 -0.0085603586 -0.026132641 -0.035061613 0.035513178 -2.7611968 0 338200 -2.7611968 -2.7611968 0.00034514322 0.00054699236 0.00051036516 -2.1927843e-05 -2.7611968 0 338218 -2.7611968 -2.7611968 0.00010935101 0.00021359708 0.00025236504 -0.00013790908 -2.7611968 0 Loop time of 1.12093 on 1 procs for 511 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 = -2.76110159514 -2.76119682345 -2.76119682345 Force two-norm initial, final = 0.0214333 7.01991e-07 Force max component initial, final = 0.0204553 3.50313e-07 Final line search alpha, max atom move = 1 3.50313e-07 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 94.84 Neigh | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.14 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 1.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.05 Other | | 0.04244 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338218 -2.7601285 -2.7601285 4.0323961 -1.458826 1.2583013 12.297713 -2.7601285 0 338300 -2.7601966 -2.7601966 -0.52139538 -0.28888702 -0.74396379 -0.53133534 -2.7601966 0 338400 -2.7601977 -2.7601977 0.043771174 0.097478817 0.00045185952 0.033382845 -2.7601977 0 338500 -2.7601977 -2.7601977 -0.0089481375 0.015937826 -0.045370493 0.0025882551 -2.7601977 0 338600 -2.7601977 -2.7601977 0.012137955 0.012725185 0.0011695389 0.02251914 -2.7601977 0 338700 -2.7601977 -2.7601977 0.0022395388 0.0017404195 0.00020183544 0.0047763616 -2.7601977 0 338780 -2.7601977 -2.7601977 -6.6221987e-05 -7.3882108e-05 -6.2511255e-05 -6.2272598e-05 -2.7601977 0 Loop time of 1.19619 on 1 procs for 562 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 = -2.76012853044 -2.76019771499 -2.76019771499 Force two-norm initial, final = 0.0178457 1.89079e-07 Force max component initial, final = 0.0170715 1.02599e-07 Final line search alpha, max atom move = 1 1.02599e-07 Iterations, force evaluations = 562 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 94.66 Neigh | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.15 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 1.23 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.04668 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338780 -2.7593851 -2.7593851 3.4733796 -1.1189608 1.4563682 10.082732 -2.7593851 0 338800 -2.7594233 -2.7594233 -0.74612299 0.25428017 -1.4788577 -1.0137915 -2.7594233 0 338900 -2.7594284 -2.7594284 -0.014958649 -0.0042190354 -0.021312067 -0.019344844 -2.7594284 0 339000 -2.7594284 -2.7594284 -0.021948046 -0.051790188 -0.00086692418 -0.013187025 -2.7594284 0 339100 -2.7594284 -2.7594284 -0.0047393831 0.0009109861 -0.0089770003 -0.0061521352 -2.7594284 0 339193 -2.7594284 -2.7594284 1.6114966e-06 -3.8121989e-05 3.0370604e-05 1.2585875e-05 -2.7594284 0 Loop time of 1.07633 on 1 procs for 413 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75938507287 -2.75942840017 -2.75942840017 Force two-norm initial, final = 0.0146551 2.76577e-07 Force max component initial, final = 0.0140012 6.01817e-08 Final line search alpha, max atom move = 0.5 3.00909e-08 Iterations, force evaluations = 413 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0269 | 1.0269 | 1.0269 | 0.0 | 95.41 Neigh | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.18 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 1.04 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.04 Other | | 0.03578 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339193 -2.7588559 -2.7588559 1.8594411 -1.0890119 0.37526404 6.2920711 -2.7588559 0 339200 -2.7588696 -2.7588696 -0.16319305 -0.27926737 -0.27028481 0.059973043 -2.7588696 0 339300 -2.7588752 -2.7588752 -0.028115803 -0.17689967 -0.074058529 0.16661079 -2.7588752 0 339400 -2.7588752 -2.7588752 0.0038764329 0.0031785319 0.0058190055 0.0026317613 -2.7588752 0 339500 -2.7588752 -2.7588752 -8.6999383e-05 -0.00010342213 -7.6838437e-05 -8.073758e-05 -2.7588752 0 339546 -2.7588752 -2.7588752 1.7347198e-07 1.2560683e-07 -5.9787528e-07 9.9268439e-07 -2.7588752 0 Loop time of 0.796553 on 1 procs for 353 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7588558876 -2.75887524301 -2.75887524301 Force two-norm initial, final = 0.00920101 6.85343e-09 Force max component initial, final = 0.00873967 1.37881e-09 Final line search alpha, max atom move = 0.5 6.89407e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75827 | 0.75827 | 0.75827 | 0.0 | 95.19 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.10 Comm | 0.0088818 | 0.0088818 | 0.0088818 | 0.0 | 1.12 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.04 Other | | 0.02826 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 339546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339546 -2.7585383 -2.7585383 1.3228939 -0.49550618 0.37979671 4.0843912 -2.7585383 0 339600 -2.7585458 -2.7585458 0.18250515 0.17492042 0.19588096 0.17671406 -2.7585458 0 339700 -2.758546 -2.758546 -0.0033553809 -0.0073972674 -0.0066244685 0.0039555931 -2.758546 0 339800 -2.758546 -2.758546 -0.0083443698 -0.0064781697 -0.0055495373 -0.013005402 -2.758546 0 339900 -2.758546 -2.758546 -4.1341812e-05 6.5134618e-06 -9.172798e-06 -0.0001213661 -2.758546 0 339905 -2.758546 -2.758546 -5.5987495e-07 -6.5632269e-06 6.6496466e-06 -1.7660446e-06 -2.758546 0 Loop time of 0.815379 on 1 procs for 359 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75853831299 -2.75854599491 -2.75854599491 Force two-norm initial, final = 0.00592298 1.27017e-07 Force max component initial, final = 0.00567406 2.61337e-08 Final line search alpha, max atom move = 0.5 1.30668e-08 Iterations, force evaluations = 359 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77544 | 0.77544 | 0.77544 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091741 | 0.0091741 | 0.0091741 | 0.0 | 1.13 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.04 Other | | 0.03035 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339905 -2.7584298 -2.7584298 0.45722745 -0.16204839 0.12508082 1.4086499 -2.7584298 0 340000 -2.7584307 -2.7584307 0.022182952 0.0086647851 0.024330171 0.0335539 -2.7584307 0 340100 -2.7584308 -2.7584308 -0.00045388107 -5.810253e-05 -0.0061909269 0.0048873862 -2.7584308 0 340184 -2.7584308 -2.7584308 0.00034860035 0.0010065033 5.1567521e-05 -1.2269825e-05 -2.7584308 0 Loop time of 0.602006 on 1 procs for 279 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 = -2.75842982244 -2.75843075275 -2.75843075275 Force two-norm initial, final = 0.00204068 1.40946e-06 Force max component initial, final = 0.00195711 1.39845e-06 Final line search alpha, max atom move = 1 1.39845e-06 Iterations, force evaluations = 279 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57158 | 0.57158 | 0.57158 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071526 | 0.0071526 | 0.0071526 | 0.0 | 1.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.05 Other | | 0.02296 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 340184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340184 -2.7585281 -2.7585281 -0.38608559 0.16499712 -0.12040609 -1.2028478 -2.7585281 0 340200 -2.7585287 -2.7585287 0.076198927 0.027377605 0.12602916 0.075190012 -2.7585287 0 340300 -2.7585288 -2.7585288 -0.064358127 -0.048662399 -0.10497542 -0.039436561 -2.7585288 0 340400 -2.7585288 -2.7585288 0.0011142402 0.0015091259 0.0014501189 0.00038347574 -2.7585288 0 340500 -2.7585288 -2.7585288 -0.00025972055 -0.00061444844 -0.00014350759 -2.1205627e-05 -2.7585288 0 340570 -2.7585288 -2.7585288 -1.3898927e-05 -2.291167e-05 -5.6150528e-05 3.7365417e-05 -2.7585288 0 Loop time of 1.04821 on 1 procs for 386 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75852810368 -2.75852879042 -2.75852879042 Force two-norm initial, final = 0.00174827 1.02411e-07 Force max component initial, final = 0.00167124 7.80136e-08 Final line search alpha, max atom move = 1 7.80136e-08 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010334 | 0.010334 | 0.010334 | 0.0 | 0.99 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.03 Other | | 0.0306 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 340570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340570 -2.7588339 -2.7588339 -1.2077113 0.4764089 -0.35966972 -3.739873 -2.7588339 0 340600 -2.75884 -2.75884 -0.062701256 -0.043898843 -0.11722353 -0.026981392 -2.75884 0 340700 -2.7588405 -2.7588405 -0.090559389 -0.18218271 -0.039363802 -0.050131655 -2.7588405 0 340800 -2.7588406 -2.7588406 -0.032587441 -0.055473618 -0.0031219011 -0.039166804 -2.7588406 0 340900 -2.7588406 -2.7588406 -0.014908044 0.0098713709 -0.030473616 -0.024121885 -2.7588406 0 341000 -2.7588407 -2.7588407 0.0042448201 0.013558358 -0.0033292679 0.0025053702 -2.7588407 0 341100 -2.7588407 -2.7588407 0.00026472997 0.00026272295 -7.2371288e-05 0.00060383826 -2.7588407 0 341200 -2.7588407 -2.7588407 0.00011752756 5.4243554e-05 -0.00011662777 0.0004149669 -2.7588407 0 341276 -2.7588407 -2.7588407 -7.1085628e-08 2.13242e-06 5.2730506e-06 -7.6187274e-06 -2.7588407 0 Loop time of 1.74197 on 1 procs for 706 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75883387936 -2.75884065891 -2.75884065891 Force two-norm initial, final = 0.00542794 7.36898e-08 Force max component initial, final = 0.00519603 1.88432e-08 Final line search alpha, max atom move = 0.5 9.42162e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6624 | 1.6624 | 1.6624 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 1.06 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.04 Other | | 0.06029 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 341276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341276 -2.7593488 -2.7593488 -2.0050422 0.76963135 -0.594858 -6.1899 -2.7593488 0 341300 -2.7593662 -2.7593662 -0.48190473 -0.28589106 -0.77310339 -0.38671974 -2.7593662 0 341400 -2.7593677 -2.7593677 0.086330457 0.19054703 -0.03535249 0.10379683 -2.7593677 0 341500 -2.7593677 -2.7593677 0.0047760771 0.014761275 -0.0090401717 0.0086071282 -2.7593677 0 341600 -2.7593677 -2.7593677 -0.0026542091 -0.0072986567 0.0015436989 -0.0022076694 -2.7593677 0 341700 -2.7593677 -2.7593677 0.0017251046 0.0020422528 0.0025344661 0.00059859502 -2.7593677 0 341800 -2.7593677 -2.7593677 -9.7367466e-07 2.5342848e-05 2.1575362e-05 -4.9839234e-05 -2.7593677 0 341900 -2.7593677 -2.7593677 -4.7418434e-06 -6.3967505e-06 -6.7779717e-06 -1.050808e-06 -2.7593677 0 341915 -2.7593677 -2.7593677 -3.7533536e-08 -2.9228006e-07 -2.9547087e-07 4.7515032e-07 -2.7593677 0 Loop time of 1.687 on 1 procs for 639 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75934879794 -2.75936774819 -2.75936774819 Force two-norm initial, final = 0.00898133 9.82463e-10 Force max component initial, final = 0.00859914 6.60092e-10 Final line search alpha, max atom move = 1 6.60092e-10 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5927 | 1.5927 | 1.5927 | 0.0 | 94.41 Neigh | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 1.05 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.07492 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341915 -2.760074 -2.760074 -2.7723565 1.0376365 -0.82751112 -8.5271947 -2.760074 0 342000 -2.7601091 -2.7601091 0.2561799 0.10082175 0.23455665 0.43316131 -2.7601091 0 342100 -2.7601106 -2.7601106 -0.090696123 -0.028542999 -0.11274292 -0.13080245 -2.7601106 0 342200 -2.7601107 -2.7601107 -0.018935719 -0.041102111 0.015293398 -0.030998443 -2.7601107 0 342300 -2.7601107 -2.7601107 0.010128313 -0.00073552834 0.027978443 0.0031420244 -2.7601107 0 342400 -2.7601107 -2.7601107 0.0039912698 0.0069044656 -0.0050276362 0.01009698 -2.7601107 0 342500 -2.7601107 -2.7601107 7.214494e-05 8.1912777e-05 0.00022806627 -9.3544228e-05 -2.7601107 0 342600 -2.7601107 -2.7601107 1.5166149e-05 3.990162e-06 5.6721632e-06 3.5836123e-05 -2.7601107 0 342604 -2.7601107 -2.7601107 -3.5931624e-05 -2.3833442e-05 -6.6854847e-05 -1.7106583e-05 -2.7601107 0 Loop time of 1.75441 on 1 procs for 689 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76007402804 -2.76011074924 -2.76011074924 Force two-norm initial, final = 0.0123714 1.01889e-07 Force max component initial, final = 0.0118442 9.2841e-08 Final line search alpha, max atom move = 1 9.2841e-08 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6704 | 1.6704 | 1.6704 | 0.0 | 95.21 Neigh | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.07 Comm | 0.019069 | 0.019069 | 0.019069 | 0.0 | 1.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.04 Other | | 0.06299 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342604 -2.7610139 -2.7610139 -3.5037455 1.7087892 -1.5019219 -10.718104 -2.7610139 0 342700 -2.7610726 -2.7610726 0.20040727 0.89621733 0.030202776 -0.3251983 -2.7610726 0 342800 -2.7610731 -2.7610731 0.010977646 0.034065252 0.013414197 -0.014546511 -2.7610731 0 342900 -2.7610732 -2.7610732 0.017924331 0.039764422 0.0072239155 0.0067846553 -2.7610732 0 343000 -2.7610732 -2.7610732 -0.0017696807 0.00071060149 -0.0019416322 -0.0040780115 -2.7610732 0 343100 -2.7610732 -2.7610732 0.0026591373 0.0024851194 0.0047201389 0.00077215367 -2.7610732 0 343200 -2.7610732 -2.7610732 1.0606336e-05 1.9389861e-05 -0.00011384915 0.00012627829 -2.7610732 0 343300 -2.7610732 -2.7610732 -6.4130105e-06 -7.8927154e-06 -4.0589595e-06 -7.2873565e-06 -2.7610732 0 343304 -2.7610732 -2.7610732 -1.6062969e-05 -1.1302019e-05 -1.0769061e-05 -2.6117827e-05 -2.7610732 0 Loop time of 1.64991 on 1 procs for 700 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 = -2.76101392341 -2.76107317156 -2.76107317156 Force two-norm initial, final = 0.0156989 4.25445e-08 Force max component initial, final = 0.0148838 3.62694e-08 Final line search alpha, max atom move = 1 3.62694e-08 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5662 | 1.5662 | 1.5662 | 0.0 | 94.93 Neigh | 0.0019586 | 0.0019586 | 0.0019586 | 0.0 | 0.12 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 1.14 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.06209 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 343304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343304 -2.7621659 -2.7621659 -4.1702655 1.5626521 -1.417231 -12.656218 -2.7621659 0 343400 -2.7622477 -2.7622477 0.64836606 0.1706273 1.05824 0.71623092 -2.7622477 0 343500 -2.7622499 -2.7622499 0.052604807 0.0060518325 0.13927632 0.012486267 -2.7622499 0 343600 -2.7622501 -2.7622501 -0.0034948532 -0.024908443 0.062334177 -0.047910294 -2.7622501 0 343700 -2.7622501 -2.7622501 -0.023853231 -0.01725319 -0.06194694 0.0076404364 -2.7622501 0 343800 -2.7622501 -2.7622501 -6.2540307e-05 -0.00016322539 -6.8069389e-06 -1.7588587e-05 -2.7622501 0 343865 -2.7622501 -2.7622501 2.7111166e-05 -1.0621477e-05 7.6898636e-05 1.505634e-05 -2.7622501 0 Loop time of 1.34785 on 1 procs for 561 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 = -2.76216585735 -2.76225012816 -2.76225012816 Force two-norm initial, final = 0.0183959 1.21604e-07 Force max component initial, final = 0.0175701 1.06723e-07 Final line search alpha, max atom move = 1 1.06723e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 94.95 Neigh | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 1.15 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.04 Other | | 0.05113 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343865 -2.7634988 -2.7634988 -5.2313199 0.99038469 -1.9581462 -14.726198 -2.7634988 0 343900 -2.763604 -2.763604 0.1183119 -0.48534846 -0.55102544 1.3913096 -2.763604 0 344000 -2.7636102 -2.7636102 -0.12285861 0.054973347 0.34593797 -0.76948716 -2.7636102 0 344100 -2.7636113 -2.7636113 0.01741588 0.05388551 -0.055167675 0.053529804 -2.7636113 0 344200 -2.7636114 -2.7636114 -0.0052019362 -0.02876722 0.035723408 -0.022561996 -2.7636114 0 344300 -2.7636114 -2.7636114 -0.0032814575 -0.0036446328 -0.0033478476 -0.0028518923 -2.7636114 0 344400 -2.7636114 -2.7636114 0.00016148216 0.00017930496 9.5858257e-05 0.00020928327 -2.7636114 0 344500 -2.7636114 -2.7636114 -9.8346033e-07 -8.9649654e-07 5.0712912e-07 -2.5610136e-06 -2.7636114 0 344571 -2.7636114 -2.7636114 4.0550268e-10 1.1061515e-08 -1.4174893e-08 4.3298861e-09 -2.7636114 0 Loop time of 1.76403 on 1 procs for 706 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76349875028 -2.76361141557 -2.76361141557 Force two-norm initial, final = 0.0213215 4.52989e-10 Force max component initial, final = 0.0204367 9.51054e-11 Final line search alpha, max atom move = 0.5 4.75527e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6802 | 1.6802 | 1.6802 | 0.0 | 95.25 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 1.08 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.04 Other | | 0.06306 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 344571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344571 -2.7649664 -2.7649664 -5.0182405 1.6384274 -1.6879691 -15.00518 -2.7649664 0 344600 -2.7650761 -2.7650761 -0.11122392 -0.97542185 1.7689682 -1.1272181 -2.7650761 0 344700 -2.7650865 -2.7650865 -0.10312645 -0.55259569 -0.033858807 0.27707513 -2.7650865 0 344800 -2.7650885 -2.7650885 0.090461556 0.23294079 0.0071520159 0.031291859 -2.7650885 0 344900 -2.765089 -2.765089 0.028902314 0.056879938 0.12470721 -0.094880205 -2.765089 0 345000 -2.7650892 -2.7650892 0.016999136 0.047431374 0.010879071 -0.0073130369 -2.7650892 0 345100 -2.7650892 -2.7650892 0.0022742625 -0.00021523408 0.002612073 0.0044259485 -2.7650892 0 345200 -2.7650892 -2.7650892 0.0012174989 0.0019842136 0.00028247652 0.0013858066 -2.7650892 0 345274 -2.7650892 -2.7650892 0.00020293982 0.00011857607 -0.00042432858 0.00091457196 -2.7650892 0 Loop time of 1.80675 on 1 procs for 703 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76496638453 -2.76508918166 -2.76508918166 Force two-norm initial, final = 0.0217887 1.50368e-06 Force max component initial, final = 0.0208152 1.26876e-06 Final line search alpha, max atom move = 1 1.26876e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 94.86 Neigh | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.11 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 1.02 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.04 Other | | 0.07173 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345274 -2.7664382 -2.7664382 -5.1080599 1.1392911 -1.7582017 -14.705269 -2.7664382 0 345300 -2.7665486 -2.7665486 -0.063911425 -0.91838361 0.32721238 0.39943695 -2.7665486 0 345400 -2.7665575 -2.7665575 -0.080915556 -0.22595416 -0.021040987 0.0042484769 -2.7665575 0 345500 -2.7665578 -2.7665578 -0.013228767 -0.00042252261 -0.023624613 -0.015639164 -2.7665578 0 345600 -2.7665578 -2.7665578 -0.00980262 -0.023132256 0.0070780449 -0.013353649 -2.7665578 0 345700 -2.7665578 -2.7665578 -0.0039432565 -0.0087927646 -0.0026952108 -0.00034179418 -2.7665578 0 345800 -2.7665578 -2.7665578 0.00033083378 0.0005293438 -0.001211208 0.0016743656 -2.7665578 0 345900 -2.7665578 -2.7665578 0.0012051467 0.001014576 0.0015629988 0.0010378654 -2.7665578 0 346000 -2.7665578 -2.7665578 8.4144704e-05 -1.2206999e-05 0.0001009918 0.00016364931 -2.7665578 0 346100 -2.7665578 -2.7665578 0.00015671604 0.00040385011 1.5710768e-06 6.4726946e-05 -2.7665578 0 346200 -2.7665578 -2.7665578 7.6406995e-05 4.1941797e-05 0.00015820228 2.9076904e-05 -2.7665578 0 346211 -2.7665578 -2.7665578 -3.9913673e-05 2.1940757e-05 -0.00010646281 -3.5218963e-05 -2.7665578 0 Loop time of 2.22683 on 1 procs for 937 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 = -2.76643820736 -2.76655782099 -2.76655782099 Force two-norm initial, final = 0.02132 1.62431e-07 Force max component initial, final = 0.020391 1.47579e-07 Final line search alpha, max atom move = 1 1.47579e-07 Iterations, force evaluations = 937 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1147 | 2.1147 | 2.1147 | 0.0 | 94.96 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.04 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 1.15 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.08447 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 346211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346211 -2.7677326 -2.7677326 -4.2506048 1.4854102 -1.6686691 -12.568555 -2.7677326 0 346300 -2.7678165 -2.7678165 0.13350683 0.38730915 -0.6762938 0.68950513 -2.7678165 0 346400 -2.7678199 -2.7678199 -0.22298773 -0.29181009 -0.085724442 -0.29142867 -2.7678199 0 346500 -2.7678203 -2.7678203 -0.15044902 -0.1068795 -0.24242111 -0.10204646 -2.7678203 0 346600 -2.7678205 -2.7678205 0.035554928 0.065938048 0.032990117 0.0077366182 -2.7678205 0 346700 -2.7678205 -2.7678205 -0.0066497985 -0.011018685 -0.0092436294 0.00031291865 -2.7678205 0 346799 -2.7678205 -2.7678205 -1.9939424e-06 -1.8462557e-06 -5.4215829e-06 1.2860113e-06 -2.7678205 0 Loop time of 1.37923 on 1 procs for 588 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7677325815 -2.7678204654 -2.7678204654 Force two-norm initial, final = 0.0183238 1.13845e-08 Force max component initial, final = 0.0174213 7.51311e-09 Final line search alpha, max atom move = 0.5 3.75656e-09 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 94.84 Neigh | 0.0022466 | 0.0022466 | 0.0022466 | 0.0 | 0.16 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 1.17 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.05 Other | | 0.05211 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346799 -2.7686113 -2.7686113 -2.8102224 1.3340996 -1.4645718 -8.300195 -2.7686113 0 346800 -2.7686129 -2.7686129 1.3519737 2.4630426 1.3701739 0.2227047 -2.7686129 0 346900 -2.7686488 -2.7686488 -0.14401195 -0.3763165 0.23589416 -0.29161351 -2.7686488 0 347000 -2.7686491 -2.7686491 -0.033756035 -0.019329278 -0.035750012 -0.046188815 -2.7686491 0 347100 -2.7686491 -2.7686491 -0.012395905 -0.021743588 -0.010041274 -0.0054028522 -2.7686491 0 347200 -2.7686491 -2.7686491 0.00090253708 0.00084412149 -0.00012715806 0.0019906478 -2.7686491 0 347300 -2.7686491 -2.7686491 0.00040190703 -5.9715216e-06 0.00025556909 0.00095612353 -2.7686491 0 347345 -2.7686491 -2.7686491 -4.2022441e-05 -5.1789994e-05 -0.00024553449 0.00017125716 -2.7686491 0 Loop time of 1.28083 on 1 procs for 546 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 = -2.76861125607 -2.76864909601 -2.76864909601 Force two-norm initial, final = 0.0122413 4.32142e-07 Force max component initial, final = 0.0115013 3.40187e-07 Final line search alpha, max atom move = 1 3.40187e-07 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 94.87 Neigh | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.09 Comm | 0.014988 | 0.014988 | 0.014988 | 0.0 | 1.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.05 Other | | 0.04873 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 347345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347345 -2.7688287 -2.7688287 -0.76638649 0.43467878 -0.87947706 -1.8543612 -2.7688287 0 347400 -2.7688305 -2.7688305 0.023064291 0.023725762 0.026749163 0.01871795 -2.7688305 0 347500 -2.7688305 -2.7688305 -0.021180643 -0.024397358 -0.025849411 -0.013295159 -2.7688305 0 347600 -2.7688305 -2.7688305 -0.0032243052 -0.0031438775 -0.0031849613 -0.0033440767 -2.7688305 0 347700 -2.7688305 -2.7688305 4.8705638e-05 -0.00054405228 0.00059040407 9.9765131e-05 -2.7688305 0 347800 -2.7688305 -2.7688305 5.2762567e-05 0.00021578559 -0.00010045649 4.2958611e-05 -2.7688305 0 347900 -2.7688305 -2.7688305 1.3994232e-05 2.9451811e-06 2.5040113e-05 1.3997402e-05 -2.7688305 0 348000 -2.7688305 -2.7688305 2.420337e-06 2.4939877e-06 2.2456563e-06 2.521367e-06 -2.7688305 0 348049 -2.7688305 -2.7688305 -8.8245296e-08 2.1260251e-07 -3.1408054e-07 -1.6325786e-07 -2.7688305 0 Loop time of 1.65339 on 1 procs for 704 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76882869796 -2.76883052195 -2.76883052195 Force two-norm initial, final = 0.00299012 7.11618e-10 Force max component initial, final = 0.00256902 4.35119e-10 Final line search alpha, max atom move = 0.5 2.1756e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 1.09 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.07361 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348049 -2.7682607 -2.7682607 2.0697632 0.37385131 -0.12455378 5.9599922 -2.7682607 0 348100 -2.7682781 -2.7682781 -0.075248747 -0.064249961 -0.050209018 -0.11128726 -2.7682781 0 348200 -2.7682786 -2.7682786 -0.05547364 -0.10803823 -0.069331871 0.010949182 -2.7682786 0 348300 -2.7682786 -2.7682786 -0.0016033093 0.0026370397 -0.0018871185 -0.0055598491 -2.7682786 0 348400 -2.7682786 -2.7682786 -0.0011134334 -0.00030730543 -0.0013150599 -0.0017179349 -2.7682786 0 348500 -2.7682786 -2.7682786 -5.0007518e-05 -8.0549669e-05 3.4778709e-05 -0.00010425159 -2.7682786 0 348600 -2.7682786 -2.7682786 -3.1568703e-08 -2.5178813e-08 -6.1865585e-08 -7.661712e-09 -2.7682786 0 348672 -2.7682786 -2.7682786 -6.5368072e-09 -7.047257e-09 -1.3882172e-08 1.319007e-09 -2.7682786 0 Loop time of 1.37553 on 1 procs for 623 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76826070347 -2.76827857067 -2.76827857067 Force two-norm initial, final = 0.0085887 2.25817e-11 Force max component initial, final = 0.00825651 1.92339e-11 Final line search alpha, max atom move = 1 1.92339e-11 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 94.89 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Comm | 0.015582 | 0.015582 | 0.015582 | 0.0 | 1.13 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.04 Other | | 0.05314 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 348672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348672 -2.7670351 -2.7670351 4.6451188 0.24417421 0.5943114 13.096871 -2.7670351 0 348700 -2.7671132 -2.7671132 -0.2856581 -0.84954372 0.43897326 -0.44640385 -2.7671132 0 348800 -2.7671169 -2.7671169 -0.061432894 -0.4431709 -0.042714782 0.301587 -2.7671169 0 348900 -2.7671171 -2.7671171 0.078628488 0.082626389 0.066924334 0.086334742 -2.7671171 0 349000 -2.7671171 -2.7671171 -0.0028760536 0.035976486 -0.045497839 0.00089319283 -2.7671171 0 349100 -2.7671171 -2.7671171 0.00083424234 0.0014366456 -0.00025889851 0.00132498 -2.7671171 0 349177 -2.7671171 -2.7671171 0.00041121981 0.00026703336 0.00049860972 0.00046801636 -2.7671171 0 Loop time of 1.06621 on 1 procs for 505 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76703511897 -2.7671171053 -2.7671171053 Force two-norm initial, final = 0.0188498 1.16786e-06 Force max component initial, final = 0.0181458 6.91007e-07 Final line search alpha, max atom move = 1 6.91007e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0098 | 1.0098 | 1.0098 | 0.0 | 94.71 Neigh | 0.0026999 | 0.0026999 | 0.0026999 | 0.0 | 0.25 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 1.18 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.04 Other | | 0.04057 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 349177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349177 -2.7654433 -2.7654433 6.0432066 -0.72099823 1.0143122 17.836306 -2.7654433 0 349200 -2.7655748 -2.7655748 -1.6660414 -1.1159668 -2.2387633 -1.6433941 -2.7655748 0 349300 -2.7655877 -2.7655877 -0.0047081432 -0.038632789 0.0021897854 0.022318575 -2.7655877 0 349400 -2.7655878 -2.7655878 0.032433286 0.073211001 0.027377744 -0.0032888885 -2.7655878 0 349500 -2.7655878 -2.7655878 -0.004632024 -0.003903896 -0.0051535998 -0.0048385762 -2.7655878 0 349600 -2.7655878 -2.7655878 2.0491697e-05 1.1932361e-05 2.2305759e-05 2.7236971e-05 -2.7655878 0 349700 -2.7655878 -2.7655878 -3.1549125e-05 -3.8070933e-05 -3.4399612e-05 -2.217683e-05 -2.7655878 0 349800 -2.7655878 -2.7655878 1.9949547e-06 -7.7883631e-07 -3.6570592e-06 1.042076e-05 -2.7655878 0 349900 -2.7655878 -2.7655878 4.9501456e-07 7.8276168e-07 6.0658544e-07 9.5696567e-08 -2.7655878 0 349985 -2.7655878 -2.7655878 7.8229122e-09 -5.3186454e-08 1.6139144e-08 6.0516047e-08 -2.7655878 0 Loop time of 1.70263 on 1 procs for 808 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76544331079 -2.76558780801 -2.76558780801 Force two-norm initial, final = 0.0256906 1.29024e-10 Force max component initial, final = 0.02472 8.38651e-11 Final line search alpha, max atom move = 1 8.38651e-11 Iterations, force evaluations = 808 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 94.91 Neigh | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.14 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 1.19 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.06318 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 349985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349985 -2.7637423 -2.7637423 6.7096041 -1.13449 1.2509868 20.012316 -2.7637423 0 350000 -2.7638929 -2.7638929 -5.5788646 -6.0909928 -8.9252005 -1.7204006 -2.7638929 0 350100 -2.7639141 -2.7639141 -0.26613332 -0.41946156 -0.021953898 -0.35698449 -2.7639141 0 350200 -2.7639169 -2.7639169 -0.067801529 -0.025813397 -0.2189511 0.04135991 -2.7639169 0 350300 -2.7639179 -2.7639179 0.026975002 -0.073381997 0.082035182 0.072271822 -2.7639179 0 350400 -2.7639182 -2.7639182 0.053455841 -0.013600218 0.17767216 -0.0037044199 -2.7639182 0 350500 -2.7639183 -2.7639183 0.0094320212 0.031953759 0.012389802 -0.016047497 -2.7639183 0 350600 -2.7639183 -2.7639183 -0.0052751593 0.026532057 -0.044298981 0.0019414459 -2.7639183 0 350700 -2.7639183 -2.7639183 0.034578624 0.060706046 0.035115599 0.0079142289 -2.7639183 0 350800 -2.7639183 -2.7639183 0.0022829 0.0020438718 0.0029111344 0.0018936938 -2.7639183 0 350900 -2.7639183 -2.7639183 3.6161639e-05 1.7394749e-05 3.30024e-05 5.8087766e-05 -2.7639183 0 350906 -2.7639183 -2.7639183 -1.8206298e-05 -3.9184001e-05 -2.2846438e-05 7.411544e-06 -2.7639183 0 Loop time of 2.08181 on 1 procs for 921 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76374227384 -2.7639182934 -2.7639182934 Force two-norm initial, final = 0.0288418 6.38808e-08 Force max component initial, final = 0.0277467 5.4359e-08 Final line search alpha, max atom move = 1 5.4359e-08 Iterations, force evaluations = 921 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9571 | 1.9571 | 1.9571 | 0.0 | 94.01 Neigh | 0.002382 | 0.002382 | 0.002382 | 0.0 | 0.11 Comm | 0.046989 | 0.046989 | 0.046989 | 0.0 | 2.26 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.04 Other | | 0.07427 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 350906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350906 -2.7621156 -2.7621156 6.8129331 -0.95565543 1.300281 20.094174 -2.7621156 0 351000 -2.7622915 -2.7622915 -0.12891867 -0.018709602 0.094809117 -0.46285552 -2.7622915 0 351100 -2.7622929 -2.7622929 -0.031916637 -0.034665844 0.014782343 -0.075866409 -2.7622929 0 351200 -2.7622929 -2.7622929 -0.016897228 -0.0059487813 -0.019228802 -0.0255141 -2.7622929 0 351300 -2.762293 -2.762293 -0.002326206 0.001127931 0.00053046852 -0.0086370176 -2.762293 0 351400 -2.762293 -2.762293 0.0013338669 0.0015439418 0.002189482 0.00026817697 -2.762293 0 351500 -2.762293 -2.762293 2.8516504e-05 -5.4810446e-05 -0.0001238856 0.00026424556 -2.762293 0 351600 -2.762293 -2.762293 -0.00013307196 -0.00016540237 -0.00012269062 -0.0001111229 -2.762293 0 351700 -2.762293 -2.762293 5.9819309e-06 -2.577282e-06 6.5080472e-06 1.4015028e-05 -2.762293 0 351789 -2.762293 -2.762293 8.7896913e-07 6.0506139e-06 3.7184725e-06 -7.1321789e-06 -2.762293 0 Loop time of 1.90251 on 1 procs for 883 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 = -2.76211558098 -2.76229295504 -2.76229295504 Force two-norm initial, final = 0.0289378 1.52448e-08 Force max component initial, final = 0.0278726 9.89278e-09 Final line search alpha, max atom move = 1 9.89278e-09 Iterations, force evaluations = 883 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.788 | 1.788 | 1.788 | 0.0 | 93.98 Neigh | 0.0030849 | 0.0030849 | 0.0030849 | 0.0 | 0.16 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 1.20 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.08766 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 351789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351789 -2.7606619 -2.7606619 6.2612097 -1.3069217 1.4663214 18.624229 -2.7606619 0 351800 -2.7607823 -2.7607823 -0.56866927 -0.31246468 -0.43296646 -0.96057666 -2.7607823 0 351900 -2.7608096 -2.7608096 -0.13663162 -0.26525155 -0.093577507 -0.051065806 -2.7608096 0 352000 -2.7608108 -2.7608108 0.036965062 0.092023623 -0.0085919183 0.02746348 -2.7608108 0 352100 -2.7608109 -2.7608109 -0.015549347 -0.090552053 0.012419167 0.031484844 -2.7608109 0 352200 -2.7608109 -2.7608109 -0.0054419378 -0.0065325453 -0.0070342768 -0.0027589913 -2.7608109 0 352300 -2.7608109 -2.7608109 0.00034870378 0.00083815051 0.002892229 -0.0026842681 -2.7608109 0 352400 -2.7608109 -2.7608109 0.00050546696 3.7457407e-05 0.00028601729 0.0011929262 -2.7608109 0 352493 -2.7608109 -2.7608109 3.4321853e-05 2.0257544e-05 1.6216645e-05 6.6491368e-05 -2.7608109 0 Loop time of 1.55916 on 1 procs for 704 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76066190985 -2.76081094178 -2.76081094178 Force two-norm initial, final = 0.0268693 1.30369e-07 Force max component initial, final = 0.0258463 9.22732e-08 Final line search alpha, max atom move = 0.5 4.61366e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 93.63 Neigh | 0.0030842 | 0.0030842 | 0.0030842 | 0.0 | 0.20 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 1.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.04 Other | | 0.07745 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 352493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352493 -2.7594109 -2.7594109 5.1229919 -1.797248 0.90191403 16.26431 -2.7594109 0 352500 -2.7594909 -2.7594909 1.3165515 0.49445321 2.7590608 0.69614054 -2.7594909 0 352600 -2.759525 -2.759525 0.39939675 0.49737304 -0.078761024 0.77957823 -2.759525 0 352700 -2.7595279 -2.7595279 -0.011457918 -0.14999979 0.16214731 -0.04652128 -2.7595279 0 352800 -2.7595284 -2.7595284 0.0040622981 0.12126611 -0.048483244 -0.060595975 -2.7595284 0 352900 -2.7595285 -2.7595285 0.01439276 0.025311866 -0.014344782 0.032211195 -2.7595285 0 353000 -2.7595285 -2.7595285 -0.016631757 -0.0092959303 -0.022843338 -0.017756003 -2.7595285 0 353100 -2.7595285 -2.7595285 0.003126491 0.0082075341 0.00039275833 0.00077918051 -2.7595285 0 353200 -2.7595285 -2.7595285 -0.0019091205 -0.00083637218 -0.0030969435 -0.0017940457 -2.7595285 0 353300 -2.7595285 -2.7595285 -0.00015238141 -3.1822795e-05 -0.00010338874 -0.00032193269 -2.7595285 0 353400 -2.7595285 -2.7595285 -5.8744138e-05 -4.3307742e-05 -2.5686466e-05 -0.00010723821 -2.7595285 0 353459 -2.7595285 -2.7595285 -7.6432827e-07 7.6005868e-07 -4.8572232e-07 -2.5673212e-06 -2.7595285 0 Loop time of 2.88022 on 1 procs for 966 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75941087067 -2.75952854357 -2.75952854357 Force two-norm initial, final = 0.023502 4.51946e-09 Force max component initial, final = 0.0225813 3.56438e-09 Final line search alpha, max atom move = 1 3.56438e-09 Iterations, force evaluations = 966 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7648 | 2.7648 | 2.7648 | 0.0 | 95.99 Neigh | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.06 Comm | 0.026259 | 0.026259 | 0.026259 | 0.0 | 0.91 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.03 Other | | 0.08635 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353459 -2.7583848 -2.7583848 4.4008771 -1.3189371 0.84314576 13.678423 -2.7583848 0 353500 -2.7584617 -2.7584617 1.005075 1.8436992 0.69351628 0.47800952 -2.7584617 0 353600 -2.758466 -2.758466 -0.019197039 -0.024548565 -0.032078919 -0.00096363362 -2.758466 0 353700 -2.7584661 -2.7584661 -0.00059368683 -0.0016674547 0.0045769794 -0.0046905852 -2.7584661 0 353800 -2.7584661 -2.7584661 0.00027193011 0.00056644352 1.1018083e-05 0.00023832872 -2.7584661 0 353819 -2.7584661 -2.7584661 -7.5936361e-07 -2.3379811e-06 1.855509e-06 -1.7956188e-06 -2.7584661 0 Loop time of 0.872905 on 1 procs for 360 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75838483037 -2.75846606877 -2.75846606877 Force two-norm initial, final = 0.0197418 2.04498e-07 Force max component initial, final = 0.0189987 4.61336e-08 Final line search alpha, max atom move = 0.5 2.30668e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83008 | 0.83008 | 0.83008 | 0.0 | 95.09 Neigh | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.20 Comm | 0.0094202 | 0.0094202 | 0.0094202 | 0.0 | 1.08 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.04 Other | | 0.03121 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353819 -2.7575655 -2.7575655 3.4966312 -1.1065877 0.66772252 10.928759 -2.7575655 0 353900 -2.7576158 -2.7576158 0.28945154 0.16974067 0.095203321 0.60341064 -2.7576158 0 354000 -2.7576177 -2.7576177 0.27416874 0.19452909 0.15568565 0.47229149 -2.7576177 0 354100 -2.7576178 -2.7576178 0.028797577 0.01833557 0.023044012 0.04501315 -2.7576178 0 354200 -2.7576179 -2.7576179 -0.024094612 -0.012233325 -0.0098252768 -0.050225233 -2.7576179 0 354300 -2.7576179 -2.7576179 -0.00041193555 0.00045760545 -0.00094752949 -0.00074588262 -2.7576179 0 354400 -2.7576179 -2.7576179 1.0555641e-05 2.7499148e-06 2.2632241e-05 6.2847666e-06 -2.7576179 0 354500 -2.7576179 -2.7576179 1.1501358e-06 9.5719489e-07 2.1256111e-06 3.6760132e-07 -2.7576179 0 354600 -2.7576179 -2.7576179 -1.5474183e-08 -1.4922653e-07 -5.2236715e-08 1.550407e-07 -2.7576179 0 354700 -2.7576179 -2.7576179 1.2982076e-08 4.3761058e-08 4.2773628e-08 -4.7588457e-08 -2.7576179 0 354800 -2.7576179 -2.7576179 7.1318083e-08 5.5971137e-08 1.2253203e-07 3.5451085e-08 -2.7576179 0 354841 -2.7576179 -2.7576179 -4.6083748e-09 -6.2974222e-09 2.2982553e-08 -3.0510256e-08 -2.7576179 0 Loop time of 2.29262 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75756550429 -2.75761786746 -2.75761786746 Force two-norm initial, final = 0.0157762 6.22121e-11 Force max component initial, final = 0.0151846 4.23914e-11 Final line search alpha, max atom move = 1 4.23914e-11 Iterations, force evaluations = 1022 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1721 | 2.1721 | 2.1721 | 0.0 | 94.75 Neigh | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 0.09 Comm | 0.027449 | 0.027449 | 0.027449 | 0.0 | 1.20 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.05 Other | | 0.08966 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354841 -2.7569594 -2.7569594 2.2339985 -1.1285175 0.22637012 7.6041428 -2.7569594 0 354900 -2.7569853 -2.7569853 -0.22477979 0.037612289 -0.3973411 -0.31461057 -2.7569853 0 355000 -2.7569866 -2.7569866 -0.21647772 -0.092768425 -0.45691863 -0.09974609 -2.7569866 0 355100 -2.7569867 -2.7569867 0.0023090174 -0.022553477 0.032659138 -0.0031786084 -2.7569867 0 355200 -2.7569867 -2.7569867 0.0030902871 0.0040851866 -0.022365528 0.027551203 -2.7569867 0 355300 -2.7569868 -2.7569868 -0.0013195267 -0.0045782605 -0.011238045 0.011857726 -2.7569868 0 355400 -2.7569868 -2.7569868 -0.00038550536 -0.00036656913 -0.00057378291 -0.00021616403 -2.7569868 0 355500 -2.7569868 -2.7569868 -0.00014475667 -3.8527341e-05 3.1864532e-05 -0.0004276072 -2.7569868 0 355547 -2.7569868 -2.7569868 -1.1159985e-08 7.014532e-07 -4.8749207e-07 -2.4744108e-07 -2.7569868 0 Loop time of 1.63419 on 1 procs for 706 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7569593674 -2.75698675072 -2.75698675072 Force two-norm initial, final = 0.0110555 2.35677e-08 Force max component initial, final = 0.0105683 5.59834e-09 Final line search alpha, max atom move = 0.5 2.79917e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5536 | 1.5536 | 1.5536 | 0.0 | 95.07 Neigh | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.07 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 1.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.06016 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 355547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355547 -2.7565565 -2.7565565 1.7095596 -0.5752707 0.31311841 5.3908312 -2.7565565 0 355600 -2.7565695 -2.7565695 0.024227874 0.080346426 0.089621394 -0.097284197 -2.7565695 0 355700 -2.7565696 -2.7565696 -0.002245869 -0.0094285346 -0.0024891914 0.005180119 -2.7565696 0 355800 -2.7565696 -2.7565696 0.0026166587 0.0088021568 0.0036135421 -0.0045657227 -2.7565696 0 355900 -2.7565696 -2.7565696 4.9032243e-05 0.0058513334 -0.00098673373 -0.004717503 -2.7565696 0 356000 -2.7565696 -2.7565696 0.00055717223 -0.00044257504 0.0005251088 0.0015889829 -2.7565696 0 356052 -2.7565696 -2.7565696 0.0002192046 0.00017599394 0.00048756765 -5.9477691e-06 -2.7565696 0 Loop time of 1.12507 on 1 procs for 505 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75655651771 -2.75656961382 -2.75656961382 Force two-norm initial, final = 0.0077836 7.26274e-07 Force max component initial, final = 0.00749359 6.77837e-07 Final line search alpha, max atom move = 1 6.77837e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 94.82 Neigh | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.07 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 1.20 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.04346 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 356052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356052 -2.7563551 -2.7563551 0.50183774 -0.30138191 -0.36218191 2.169077 -2.7563551 0 356100 -2.756358 -2.756358 0.021035747 0.0024256018 0.0671072 -0.0064255611 -2.756358 0 356200 -2.7563582 -2.7563582 -0.0026852632 -0.003631221 -0.0089092258 0.004484657 -2.7563582 0 356300 -2.7563582 -2.7563582 0.00034774411 0.0070973862 -0.0018760341 -0.0041781198 -2.7563582 0 356400 -2.7563582 -2.7563582 -2.8976961e-05 -0.00022379815 2.584195e-05 0.00011102531 -2.7563582 0 356407 -2.7563582 -2.7563582 1.7080086e-08 4.38331e-08 -1.905936e-07 1.9800076e-07 -2.7563582 0 Loop time of 0.749183 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 = -2.75635512167 -2.75635822607 -2.75635822607 Force two-norm initial, final = 0.00321434 2.44134e-08 Force max component initial, final = 0.00301558 5.12695e-09 Final line search alpha, max atom move = 0.5 2.56347e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71106 | 0.71106 | 0.71106 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088933 | 0.0088933 | 0.0088933 | 0.0 | 1.19 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.05 Other | | 0.02879 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356407 -2.7563523 -2.7563523 -0.32879124 -0.0088653908 -0.52239376 -0.45511458 -2.7563523 0 356500 -2.7563523 -2.7563523 -0.013733619 -0.023177299 -0.011875269 -0.0061482895 -2.7563523 0 356600 -2.7563523 -2.7563523 2.514634e-05 0.00018413619 -0.00045073171 0.00034203454 -2.7563523 0 356700 -2.7563523 -2.7563523 0.00060753168 0.00094229303 0.00036709159 0.00051321043 -2.7563523 0 356762 -2.7563523 -2.7563523 -1.4962245e-08 5.4847015e-07 -1.181136e-06 5.8777909e-07 -2.7563523 0 Loop time of 0.892969 on 1 procs for 355 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75635229063 -2.75635233428 -2.75635233428 Force two-norm initial, final = 0.000964912 7.04048e-08 Force max component initial, final = 0.000726315 1.41313e-08 Final line search alpha, max atom move = 0.5 7.06564e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84143 | 0.84143 | 0.84143 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092058 | 0.0092058 | 0.0092058 | 0.0 | 1.03 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.04 Other | | 0.04195 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356762 -2.7565477 -2.7565477 -0.78325043 0.28786798 -0.15953338 -2.4780859 -2.7565477 0 356800 -2.7565503 -2.7565503 -0.076072704 -0.16167693 -0.15833306 0.091791878 -2.7565503 0 356900 -2.7565506 -2.7565506 0.13690532 0.11604141 0.12027016 0.17440439 -2.7565506 0 357000 -2.7565506 -2.7565506 -0.0023916249 0.010049626 0.0085879541 -0.025812455 -2.7565506 0 357100 -2.7565506 -2.7565506 -0.0067847094 -0.010181978 -0.0097436086 -0.00042854135 -2.7565506 0 357200 -2.7565506 -2.7565506 1.8770293e-05 -0.00015104887 0.00022740057 -2.0040822e-05 -2.7565506 0 357300 -2.7565506 -2.7565506 -1.7687799e-06 -2.8401407e-06 -7.4301332e-07 -1.7231857e-06 -2.7565506 0 357359 -2.7565506 -2.7565506 5.3863021e-07 7.837298e-07 1.1733435e-07 7.1482648e-07 -2.7565506 0 Loop time of 2.16275 on 1 procs for 597 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75654773248 -2.75655063434 -2.75655063434 Force two-norm initial, final = 0.00358209 1.50529e-09 Force max component initial, final = 0.00344535 1.08956e-09 Final line search alpha, max atom move = 1 1.08956e-09 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0423 | 2.0423 | 2.0423 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 0.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 Other | | 0.1032 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357359 -2.7569429 -2.7569429 -1.5730801 0.55086701 -0.305959 -4.9641484 -2.7569429 0 357400 -2.7569543 -2.7569543 -0.034064561 0.14806621 0.03238823 -0.28264812 -2.7569543 0 357500 -2.7569548 -2.7569548 0.0018980133 -0.0046468346 -0.0064333189 0.016774193 -2.7569548 0 357600 -2.7569548 -2.7569548 0.0001408375 0.0031934709 0.0047885343 -0.0075594928 -2.7569548 0 357700 -2.7569548 -2.7569548 -0.00017355194 -0.00082402645 -0.00043357584 0.00073694647 -2.7569548 0 357715 -2.7569548 -2.7569548 -1.2005481e-05 -2.3327304e-05 -3.380195e-06 -9.3089446e-06 -2.7569548 0 Loop time of 0.904324 on 1 procs for 356 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 = -2.75694289388 -2.75695477984 -2.75695477984 Force two-norm initial, final = 0.0071713 3.33143e-07 Force max component initial, final = 0.00690133 6.84124e-08 Final line search alpha, max atom move = 0.5 3.42062e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85888 | 0.85888 | 0.85888 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01036 | 0.01036 | 0.01036 | 0.0 | 1.15 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.05 Other | | 0.03461 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357715 -2.7575417 -2.7575417 -2.3463146 0.78847276 -0.44977509 -7.3776413 -2.7575417 0 357800 -2.7575684 -2.7575684 0.034012843 -0.01105807 0.049507183 0.063589416 -2.7575684 0 357900 -2.7575684 -2.7575684 0.026652261 0.058850298 -0.035117792 0.056224276 -2.7575684 0 358000 -2.7575685 -2.7575685 0.00060282497 0.0011627303 0.00057434839 7.1396219e-05 -2.7575685 0 358100 -2.7575685 -2.7575685 6.8894263e-05 -7.5006934e-05 -9.4716253e-05 0.00037640597 -2.7575685 0 358200 -2.7575685 -2.7575685 0.00013808519 0.00012311653 0.00010186409 0.00018927495 -2.7575685 0 358300 -2.7575685 -2.7575685 9.4598139e-06 1.6528599e-05 1.5572088e-05 -3.7212456e-06 -2.7575685 0 358400 -2.7575685 -2.7575685 -9.6923947e-06 -1.5319839e-06 1.4152705e-06 -2.8960471e-05 -2.7575685 0 358426 -2.7575685 -2.7575685 -2.9625814e-08 2.3699472e-07 -6.4875691e-07 3.2288476e-07 -2.7575685 0 Loop time of 1.92649 on 1 procs for 711 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75754165956 -2.75756845381 -2.75756845381 Force two-norm initial, final = 0.010654 6.7944e-09 Force max component initial, final = 0.0102553 1.26838e-09 Final line search alpha, max atom move = 0.5 6.34192e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8283 | 1.8283 | 1.8283 | 0.0 | 94.91 Neigh | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.04 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 1.09 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.07539 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 358426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358426 -2.7583482 -2.7583482 -3.1001547 0.99189284 -0.59061748 -9.7017395 -2.7583482 0 358500 -2.7583946 -2.7583946 0.080606362 0.092524327 -0.056108027 0.20540279 -2.7583946 0 358600 -2.7583955 -2.7583955 0.046307401 -0.045136394 0.080334014 0.10372458 -2.7583955 0 358700 -2.7583956 -2.7583956 0.0045932215 0.003223898 0.011161759 -0.00060599218 -2.7583956 0 358800 -2.7583956 -2.7583956 0.003887937 0.013646972 -0.0032195362 0.0012363749 -2.7583956 0 358900 -2.7583956 -2.7583956 -0.00015808043 0.00016983145 -0.00062422629 -1.9846455e-05 -2.7583956 0 359000 -2.7583956 -2.7583956 1.3272499e-06 2.2346887e-06 9.3225396e-07 8.1480703e-07 -2.7583956 0 359073 -2.7583956 -2.7583956 -1.5601412e-07 -2.7545237e-07 -1.3112746e-07 -6.146254e-08 -2.7583956 0 Loop time of 1.85378 on 1 procs for 647 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75834824479 -2.75839558096 -2.75839558096 Force two-norm initial, final = 0.0140056 5.00349e-10 Force max component initial, final = 0.0134831 3.82697e-10 Final line search alpha, max atom move = 1 3.82697e-10 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7651 | 1.7651 | 1.7651 | 0.0 | 95.22 Neigh | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.06 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 0.98 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.04 Other | | 0.06861 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359073 -2.7593744 -2.7593744 -3.4831589 1.5900197 -0.63984796 -11.399648 -2.7593744 0 359100 -2.7594338 -2.7594338 -0.28954874 0.3447289 -1.0839457 -0.12942939 -2.7594338 0 359200 -2.7594416 -2.7594416 -0.45531793 -0.10369909 -0.76387736 -0.49837734 -2.7594416 0 359300 -2.7594433 -2.7594433 -0.21521404 -0.31891939 -0.26819513 -0.058527598 -2.7594433 0 359400 -2.7594438 -2.7594438 -0.082383333 -0.03965424 -0.038184902 -0.16931086 -2.7594438 0 359500 -2.759444 -2.759444 -0.0048637491 0.0074040588 0.003823926 -0.025819232 -2.759444 0 359600 -2.759444 -2.759444 0.0106048 0.01218332 0.011054122 0.0085769585 -2.759444 0 359700 -2.759444 -2.759444 2.1681181e-06 -0.00014002635 8.2558315e-05 6.3972385e-05 -2.759444 0 359784 -2.759444 -2.759444 -1.1043809e-07 -6.5477671e-07 1.1330211e-07 2.1016032e-07 -2.759444 0 Loop time of 1.80791 on 1 procs for 711 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75937438786 -2.75944402161 -2.75944402161 Force two-norm initial, final = 0.0165562 8.76512e-09 Force max component initial, final = 0.0158385 1.81908e-09 Final line search alpha, max atom move = 0.5 9.09541e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7258 | 1.7258 | 1.7258 | 0.0 | 95.46 Neigh | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.06 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 1.04 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.04 Other | | 0.06133 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359784 -2.7606051 -2.7606051 -4.3256043 1.5589831 -0.72602824 -13.809768 -2.7606051 0 359800 -2.7606913 -2.7606913 0.24994819 0.34197397 0.34552363 0.062346989 -2.7606913 0 359900 -2.7607049 -2.7607049 0.052559463 -0.0069558437 0.057401179 0.10723305 -2.7607049 0 360000 -2.7607053 -2.7607053 0.049511974 -0.0014797671 0.069920971 0.08009472 -2.7607053 0 360100 -2.7607054 -2.7607054 0.019473848 0.00060834677 0.037408387 0.02040481 -2.7607054 0 360200 -2.7607055 -2.7607055 0.00012506418 -0.0028604879 -0.0017539534 0.0049896339 -2.7607055 0 360300 -2.7607055 -2.7607055 0.00096549237 0.00086242438 0.000843345 0.0011907077 -2.7607055 0 360400 -2.7607055 -2.7607055 8.1384286e-05 0.00029760889 0.00020375386 -0.00025720989 -2.7607055 0 360500 -2.7607055 -2.7607055 -1.4295361e-05 1.3919172e-06 -3.3961019e-05 -1.0316982e-05 -2.7607055 0 360544 -2.7607055 -2.7607055 -7.9746229e-06 1.3223681e-05 -1.8619957e-05 -1.8527593e-05 -2.7607055 0 Loop time of 1.66092 on 1 procs for 760 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 = -2.76060514804 -2.76070545494 -2.76070545494 Force two-norm initial, final = 0.0199537 4.36312e-08 Force max component initial, final = 0.0191811 2.58536e-08 Final line search alpha, max atom move = 0.5 1.29268e-08 Iterations, force evaluations = 760 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5742 | 1.5742 | 1.5742 | 0.0 | 94.78 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.07 Comm | 0.019899 | 0.019899 | 0.019899 | 0.0 | 1.20 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.05 Other | | 0.06471 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 360544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360544 -2.7620345 -2.7620345 -5.6139576 0.50884354 -1.2532305 -16.097486 -2.7620345 0 360600 -2.7621619 -2.7621619 0.20963558 0.33883917 -0.44951921 0.73958679 -2.7621619 0 360700 -2.7621687 -2.7621687 0.4193355 0.54105065 0.49610496 0.2208509 -2.7621687 0 360800 -2.7621695 -2.7621695 -0.024526145 0.055250579 -0.060719372 -0.068109642 -2.7621695 0 360900 -2.7621695 -2.7621695 0.002947671 -0.019468433 0.024648157 0.0036632898 -2.7621695 0 361000 -2.7621696 -2.7621696 0.002796548 0.0040090231 0.0017466409 0.00263398 -2.7621696 0 361100 -2.7621696 -2.7621696 0.000453201 8.5626048e-05 0.00086645288 0.00040752406 -2.7621696 0 361200 -2.7621696 -2.7621696 6.9457172e-06 4.8904513e-05 -2.8455603e-05 3.8824095e-07 -2.7621696 0 361236 -2.7621696 -2.7621696 1.9720308e-05 9.3494696e-05 2.1459028e-05 -5.57928e-05 -2.7621696 0 Loop time of 1.65116 on 1 procs for 692 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 = -2.76203451173 -2.76216956082 -2.76216956082 Force two-norm initial, final = 0.0231407 1.60365e-07 Force max component initial, final = 0.0223503 1.29743e-07 Final line search alpha, max atom move = 1 1.29743e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5559 | 1.5559 | 1.5559 | 0.0 | 94.23 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.05 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 1.11 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.04 Other | | 0.07523 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361236 -2.7636373 -2.7636373 -5.5124986 1.1495342 -1.0389974 -16.648033 -2.7636373 0 361300 -2.7637871 -2.7637871 0.37892365 0.31096496 0.28860667 0.53719932 -2.7637871 0 361400 -2.7637892 -2.7637892 0.12932732 0.13633105 0.19545135 0.05619957 -2.7637892 0 361500 -2.7637893 -2.7637893 0.0062221097 0.026834905 0.039275853 -0.047444429 -2.7637893 0 361600 -2.7637893 -2.7637893 0.015825227 0.010759291 0.0085700685 0.028146323 -2.7637893 0 361700 -2.7637893 -2.7637893 -0.0010812972 -0.001385885 -0.0023525456 0.00049453892 -2.7637893 0 361800 -2.7637893 -2.7637893 -0.00063270178 -0.0011412513 -0.00011366988 -0.00064318419 -2.7637893 0 361900 -2.7637893 -2.7637893 0.0010331392 -0.00041498075 0.002792164 0.00072223434 -2.7637893 0 362000 -2.7637893 -2.7637893 -0.00036811296 -0.0001101349 -0.000515721 -0.00047848297 -2.7637893 0 362100 -2.7637893 -2.7637893 -1.6904191e-05 -3.7085449e-05 -2.7062452e-05 1.3435327e-05 -2.7637893 0 362200 -2.7637893 -2.7637893 6.9036798e-06 1.1385964e-05 2.3048022e-06 7.020273e-06 -2.7637893 0 362291 -2.7637893 -2.7637893 3.6461418e-08 2.4339658e-07 -1.4985521e-07 1.5842882e-08 -2.7637893 0 Loop time of 2.51181 on 1 procs for 1055 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76363726371 -2.76378928885 -2.76378928885 Force two-norm initial, final = 0.0239908 7.86017e-10 Force max component initial, final = 0.0231039 3.37595e-10 Final line search alpha, max atom move = 0.5 1.68797e-10 Iterations, force evaluations = 1055 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3895 | 2.3895 | 2.3895 | 0.0 | 95.13 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.03 Comm | 0.028018 | 0.028018 | 0.028018 | 0.0 | 1.12 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.05 Other | | 0.09216 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362291 -2.7653029 -2.7653029 -5.6054603 0.93129429 -1.0099137 -16.737761 -2.7653029 0 362300 -2.7654206 -2.7654206 5.2216764 4.807669 13.320552 -2.4631913 -2.7654206 0 362400 -2.7654559 -2.7654559 0.25002334 -0.29819502 0.76502375 0.28324129 -2.7654559 0 362500 -2.7654576 -2.7654576 0.096504386 -0.052608641 -0.073815135 0.41593693 -2.7654576 0 362600 -2.7654583 -2.7654583 -0.0038581224 0.085304327 -0.01079461 -0.086084084 -2.7654583 0 362700 -2.7654585 -2.7654585 0.023331554 -0.01045012 -0.0029244256 0.083369207 -2.7654585 0 362800 -2.7654585 -2.7654585 -0.00099287775 0.0001642378 -0.0001375608 -0.0030053103 -2.7654585 0 362900 -2.7654585 -2.7654585 0.0016944826 0.0010961476 0.0013120835 0.0026752166 -2.7654585 0 362995 -2.7654585 -2.7654585 -5.3827969e-06 1.4949016e-05 1.0292805e-05 -4.1390211e-05 -2.7654585 0 Loop time of 1.59844 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 = -2.76530293684 -2.76545851823 -2.76545851823 Force two-norm initial, final = 0.0241083 7.10837e-08 Force max component initial, final = 0.0232176 5.74176e-08 Final line search alpha, max atom move = 0.5 2.87088e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5153 | 1.5153 | 1.5153 | 0.0 | 94.80 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 1.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.05 Other | | 0.06238 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 362995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362995 -2.7668826 -2.7668826 -5.1960107 0.67740825 -0.92241664 -15.343024 -2.7668826 0 363000 -2.7669707 -2.7669707 0.79604974 -0.98059325 5.0882566 -1.7195141 -2.7669707 0 363100 -2.7670141 -2.7670141 0.0063193345 0.15722025 0.065031066 -0.20329332 -2.7670141 0 363200 -2.7670142 -2.7670142 -0.0036279931 -0.012223418 0.010364413 -0.0090249744 -2.7670142 0 363300 -2.7670142 -2.7670142 -8.2836851e-05 -0.00010420623 0.00021888926 -0.00036319358 -2.7670142 0 363347 -2.7670142 -2.7670142 -1.6645494e-05 -4.424962e-05 -6.6510935e-05 6.0824073e-05 -2.7670142 0 Loop time of 0.823476 on 1 procs for 352 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76688258707 -2.76701420494 -2.76701420494 Force two-norm initial, final = 0.0220951 2.68769e-07 Force max component initial, final = 0.0212734 9.21877e-08 Final line search alpha, max atom move = 1 9.21877e-08 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77075 | 0.77075 | 0.77075 | 0.0 | 93.60 Neigh | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Comm | 0.0093408 | 0.0093408 | 0.0093408 | 0.0 | 1.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.04 Other | | 0.0422 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 363347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363347 -2.7681533 -2.7681533 -4.4390747 -0.30721432 -0.98729734 -12.022712 -2.7681533 0 363400 -2.7682303 -2.7682303 0.1084694 0.97323422 -0.68577051 0.037944483 -2.7682303 0 363500 -2.7682331 -2.7682331 0.018289716 0.053236351 -0.017750899 0.019383698 -2.7682331 0 363600 -2.7682332 -2.7682332 0.059415336 0.10766407 0.010920344 0.059661593 -2.7682332 0 363700 -2.7682332 -2.7682332 -0.0017054366 0.0065277813 -0.021495629 0.0098515378 -2.7682332 0 363800 -2.7682332 -2.7682332 -0.0013439231 -0.00095972589 -0.0014134357 -0.0016586078 -2.7682332 0 363879 -2.7682332 -2.7682332 -1.397995e-06 -1.135023e-05 -7.4318892e-06 1.4588134e-05 -2.7682332 0 Loop time of 1.19541 on 1 procs for 532 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 = -2.7681532608 -2.76823323649 -2.76823323649 Force two-norm initial, final = 0.0173333 4.50129e-08 Force max component initial, final = 0.0166631 2.02196e-08 Final line search alpha, max atom move = 1 2.02196e-08 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 94.91 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 1.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.04 Other | | 0.04563 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363879 -2.7688367 -2.7688367 -2.1414904 -0.38615618 0.085394455 -6.1237095 -2.7688367 0 363900 -2.7688547 -2.7688547 0.16299768 0.19534329 0.16130281 0.13234695 -2.7688547 0 364000 -2.7688568 -2.7688568 -0.031548307 -0.050274263 -0.0050270418 -0.039343615 -2.7688568 0 364100 -2.7688568 -2.7688568 0.004018777 0.0036464905 0.0027847283 0.005625112 -2.7688568 0 364200 -2.7688568 -2.7688568 -9.8397618e-05 4.4925801e-05 -0.00011781659 -0.00022230207 -2.7688568 0 364251 -2.7688568 -2.7688568 9.895596e-06 5.1113106e-05 -2.0118797e-05 -1.3075204e-06 -2.7688568 0 Loop time of 0.827693 on 1 procs for 372 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76883667276 -2.76885681835 -2.76885681835 Force two-norm initial, final = 0.00881771 8.21399e-08 Force max component initial, final = 0.00848456 7.08055e-08 Final line search alpha, max atom move = 0.5 3.54027e-08 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76701 | 0.76701 | 0.76701 | 0.0 | 92.67 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Comm | 0.0093467 | 0.0093467 | 0.0093467 | 0.0 | 1.13 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.05 Other | | 0.05007 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364251 -2.7687476 -2.7687476 0.57118747 -0.49303853 0.86264035 1.3439606 -2.7687476 0 364300 -2.7687485 -2.7687485 0.072845105 0.030341993 0.12218063 0.066012691 -2.7687485 0 364400 -2.7687486 -2.7687486 0.0050136033 0.018858573 -0.0093601237 0.0055423607 -2.7687486 0 364500 -2.7687486 -2.7687486 0.0030827461 0.00091674426 0.007094845 0.001236649 -2.7687486 0 364600 -2.7687486 -2.7687486 0.0016091052 0.0035614591 -0.0002036365 0.0014694931 -2.7687486 0 364700 -2.7687486 -2.7687486 0.0014939009 0.0015232234 0.0022506072 0.00070787198 -2.7687486 0 364800 -2.7687486 -2.7687486 -1.9354925e-08 -2.7983903e-05 1.0470695e-05 1.7455144e-05 -2.7687486 0 364900 -2.7687486 -2.7687486 -4.4367154e-06 -3.9299074e-06 -4.9256241e-06 -4.4546147e-06 -2.7687486 0 364932 -2.7687486 -2.7687486 -4.1180119e-08 -1.8992291e-07 3.2322737e-08 3.4059819e-08 -2.7687486 0 Loop time of 1.46241 on 1 procs for 681 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 = -2.76874761449 -2.76874860278 -2.76874860278 Force two-norm initial, final = 0.00237384 3.04493e-10 Force max component initial, final = 0.00186182 2.63124e-10 Final line search alpha, max atom move = 1 2.63124e-10 Iterations, force evaluations = 681 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3867 | 1.3867 | 1.3867 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 1.20 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.05 Other | | 0.0573 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364932 -2.7679335 -2.7679335 2.9055451 -1.3820475 1.488166 8.6105166 -2.7679335 0 365000 -2.7679698 -2.7679698 0.16551612 0.20463713 -0.36092476 0.65283597 -2.7679698 0 365100 -2.7679702 -2.7679702 0.0023256726 -8.3100307e-05 -0.0010864262 0.0081465444 -2.7679702 0 365200 -2.7679702 -2.7679702 0.0008597343 0.00072423358 0.00043499077 0.0014199785 -2.7679702 0 365248 -2.7679702 -2.7679702 -0.00015209192 -0.00014824112 -0.00011970192 -0.00018833272 -2.7679702 0 Loop time of 0.670548 on 1 procs for 316 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76793350068 -2.76797017016 -2.76797017016 Force two-norm initial, final = 0.0126965 4.53783e-07 Force max component initial, final = 0.0119288 2.60897e-07 Final line search alpha, max atom move = 1 2.60897e-07 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63365 | 0.63365 | 0.63365 | 0.0 | 94.50 Neigh | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.26 Comm | 0.0083537 | 0.0083537 | 0.0083537 | 0.0 | 1.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.05 Other | | 0.02644 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365248 -2.766632 -2.766632 4.7803572 -1.717708 1.9427946 14.115985 -2.766632 0 365300 -2.766724 -2.766724 -0.54033059 -0.48077975 -0.46007836 -0.68013367 -2.766724 0 365400 -2.7667255 -2.7667255 0.047314924 0.03198586 0.031259198 0.078699714 -2.7667255 0 365500 -2.7667255 -2.7667255 -0.0080674632 0.022502885 0.018704234 -0.065409508 -2.7667255 0 365600 -2.7667256 -2.7667256 0.0038658862 -0.0061247707 -0.0082249638 0.025947393 -2.7667256 0 365700 -2.7667256 -2.7667256 -0.00055320136 -0.0012543421 -0.0011914231 0.00078616107 -2.7667256 0 365800 -2.7667256 -2.7667256 -0.0001043453 -0.00014435098 -0.00013225392 -3.6430991e-05 -2.7667256 0 365900 -2.7667256 -2.7667256 -8.4241166e-06 -9.6079547e-06 -9.4849453e-06 -6.1794497e-06 -2.7667256 0 365952 -2.7667256 -2.7667256 -3.8773308e-06 -2.5377435e-06 -2.5876256e-06 -6.5066234e-06 -2.7667256 0 Loop time of 1.86334 on 1 procs for 704 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7666320144 -2.7667255659 -2.7667255659 Force two-norm initial, final = 0.0206064 1.35825e-08 Force max component initial, final = 0.0195596 9.01517e-09 Final line search alpha, max atom move = 0.5 4.50759e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7334 | 1.7334 | 1.7334 | 0.0 | 93.03 Neigh | 0.0027766 | 0.0027766 | 0.0027766 | 0.0 | 0.15 Comm | 0.050064 | 0.050064 | 0.050064 | 0.0 | 2.69 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.07607 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 365952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365952 -2.765128 -2.765128 5.9263295 -1.4437813 2.1176882 17.105082 -2.765128 0 366000 -2.7652561 -2.7652561 -0.0391835 -0.15441596 -0.15108199 0.18794745 -2.7652561 0 366100 -2.7652599 -2.7652599 0.049112809 -0.13435882 0.12971289 0.15198436 -2.7652599 0 366200 -2.7652602 -2.7652602 0.022907366 0.0081030124 -0.096602316 0.1572214 -2.7652602 0 366300 -2.7652603 -2.7652603 -0.032886365 0.017374456 -0.071524231 -0.044509321 -2.7652603 0 366400 -2.7652603 -2.7652603 0.00072167088 -0.0011116062 0.00093124167 0.0023453772 -2.7652603 0 366500 -2.7652603 -2.7652603 0.0010316045 4.3893824e-05 0.0012931219 0.0017577978 -2.7652603 0 366600 -2.7652603 -2.7652603 0.00040292052 0.00030225448 0.00054319251 0.00036331456 -2.7652603 0 366672 -2.7652603 -2.7652603 4.8082696e-07 -2.1666058e-05 -1.8977454e-05 4.2085992e-05 -2.7652603 0 Loop time of 1.74439 on 1 procs for 720 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76512800274 -2.76526034458 -2.76526034458 Force two-norm initial, final = 0.0248328 1.0317e-07 Force max component initial, final = 0.0237087 5.83307e-08 Final line search alpha, max atom move = 0.5 2.91653e-08 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6571 | 1.6571 | 1.6571 | 0.0 | 95.00 Neigh | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 0.16 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 1.13 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.04 Other | | 0.06398 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 366672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366672 -2.764291 -2.764291 3.5413797 0.80306835 -0.53080704 10.351878 -2.764291 0 366700 -2.7643378 -2.7643378 -0.19481612 -0.4296326 -0.35740944 0.20259368 -2.7643378 0 366800 -2.7643404 -2.7643404 -0.21993701 -0.25455697 -0.42342647 0.018172393 -2.7643404 0 366900 -2.7643405 -2.7643405 -0.013123324 -0.036571351 -0.01156587 0.0087672508 -2.7643405 0 367000 -2.7643405 -2.7643405 -0.004322697 -0.0046946545 -0.0029918077 -0.0052816287 -2.7643405 0 367050 -2.7643405 -2.7643405 0.0038394889 0.0020021802 0.00871969 0.00079659637 -2.7643405 0 Loop time of 0.854061 on 1 procs for 378 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76429103641 -2.76434054919 -2.76434054919 Force two-norm initial, final = 0.014926 1.73038e-05 Force max component initial, final = 0.0143539 1.20941e-05 Final line search alpha, max atom move = 0.5 6.04704e-06 Iterations, force evaluations = 378 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81204 | 0.81204 | 0.81204 | 0.0 | 95.08 Neigh | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.18 Comm | 0.0095944 | 0.0095944 | 0.0095944 | 0.0 | 1.12 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.05 Other | | 0.03042 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367050 -2.7626667 -2.7626667 6.3236984 -1.7214262 2.147882 18.544639 -2.7626667 0 367100 -2.762806 -2.762806 -0.043944222 -0.54876933 0.89579936 -0.47886269 -2.762806 0 367200 -2.762815 -2.762815 0.21273531 0.22202987 0.73831436 -0.32213829 -2.762815 0 367300 -2.7628167 -2.7628167 -0.049614319 -0.16181143 0.086261092 -0.073292624 -2.7628167 0 367400 -2.7628169 -2.7628169 -0.079924337 -0.084866541 -0.089624164 -0.065282305 -2.7628169 0 367500 -2.762817 -2.762817 0.041596434 0.037021573 0.057356058 0.03041167 -2.762817 0 367600 -2.762817 -2.762817 0.0013167817 0.017266309 -0.00022615209 -0.013089812 -2.762817 0 367700 -2.762817 -2.762817 -0.014289107 -0.010957312 -0.010936007 -0.020974001 -2.762817 0 367800 -2.762817 -2.762817 -0.00043404017 0.00014705993 -0.00042919915 -0.0010199813 -2.762817 0 367900 -2.762817 -2.762817 -0.00022332605 -0.0004576527 -0.00014653079 -6.5794668e-05 -2.762817 0 367909 -2.762817 -2.762817 3.2892226e-05 -1.0900232e-05 0.00025671848 -0.00014714157 -2.762817 0 Loop time of 2.15934 on 1 procs for 859 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76266669416 -2.7628169799 -2.7628169799 Force two-norm initial, final = 0.0269015 4.4138e-07 Force max component initial, final = 0.0257203 3.56179e-07 Final line search alpha, max atom move = 1 3.56179e-07 Iterations, force evaluations = 859 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0616 | 2.0616 | 2.0616 | 0.0 | 95.47 Neigh | 0.0023608 | 0.0023608 | 0.0023608 | 0.0 | 0.11 Comm | 0.022237 | 0.022237 | 0.022237 | 0.0 | 1.03 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.04 Other | | 0.07211 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 367909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367909 -2.7612955 -2.7612955 5.4613714 -2.0348176 1.3994912 17.019441 -2.7612955 0 368000 -2.7614228 -2.7614228 0.060195175 0.020812856 0.047018619 0.11275405 -2.7614228 0 368100 -2.7614229 -2.7614229 -0.0036872126 -0.0019095307 -0.007763024 -0.0013890832 -2.7614229 0 368200 -2.7614229 -2.7614229 4.1305034e-05 0.00015028357 3.7610212e-05 -6.3978685e-05 -2.7614229 0 368252 -2.7614229 -2.7614229 2.9854293e-05 -7.2655434e-05 -0.00039259822 0.00055481653 -2.7614229 0 Loop time of 1.04904 on 1 procs for 343 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7612955336 -2.76142286366 -2.76142286366 Force two-norm initial, final = 0.0246683 9.52946e-07 Force max component initial, final = 0.0236151 7.69814e-07 Final line search alpha, max atom move = 1 7.69814e-07 Iterations, force evaluations = 343 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.978 | 0.978 | 0.978 | 0.0 | 93.23 Neigh | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.23 Comm | 0.00877 | 0.00877 | 0.00877 | 0.0 | 0.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.03 Other | | 0.05945 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 368252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368252 -2.7601299 -2.7601299 5.0460413 -1.8737045 1.6737885 15.33804 -2.7601299 0 368300 -2.7602247 -2.7602247 0.74954296 0.89996076 2.0884186 -0.73975053 -2.7602247 0 368400 -2.7602291 -2.7602291 -0.14207133 -0.14951262 -0.096171653 -0.18052971 -2.7602291 0 368500 -2.7602291 -2.7602291 0.013233802 0.033795278 0.00013369548 0.0057724338 -2.7602291 0 368600 -2.7602291 -2.7602291 -0.00027803853 -0.00093141104 0.0002014958 -0.00010420035 -2.7602291 0 368686 -2.7602291 -2.7602291 1.2937677e-06 3.5177425e-06 6.6061175e-06 -6.2425569e-06 -2.7602291 0 Loop time of 1.14144 on 1 procs for 434 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 = -2.76012991388 -2.76022910975 -2.76022910975 Force two-norm initial, final = 0.0222493 1.91175e-08 Force max component initial, final = 0.0212909 9.17288e-09 Final line search alpha, max atom move = 0.5 4.58644e-09 Iterations, force evaluations = 434 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0831 | 1.0831 | 1.0831 | 0.0 | 94.89 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.17 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 1.13 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.04 Other | | 0.04288 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368686 -2.7591882 -2.7591882 4.3379564 -1.0661469 1.2881547 12.791861 -2.7591882 0 368700 -2.7592461 -2.7592461 -1.0157022 -1.6228801 -1.4339146 0.0096880749 -2.7592461 0 368800 -2.7592574 -2.7592574 0.074137759 -0.042381071 0.11249959 0.15229476 -2.7592574 0 368900 -2.7592574 -2.7592574 0.0020432038 0.00051982766 0.013458049 -0.0078482655 -2.7592574 0 369000 -2.7592574 -2.7592574 -0.0010097615 -0.00026485735 -0.0013381458 -0.0014262812 -2.7592574 0 369040 -2.7592574 -2.7592574 -4.1037193e-06 6.5536542e-05 -2.3403436e-05 -5.4444264e-05 -2.7592574 0 Loop time of 1.08806 on 1 procs for 354 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75918817911 -2.75925740593 -2.75925740593 Force two-norm initial, final = 0.0184646 1.41708e-07 Force max component initial, final = 0.017763 9.10382e-08 Final line search alpha, max atom move = 0.5 4.55191e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 95.49 Neigh | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.18 Comm | 0.010879 | 0.010879 | 0.010879 | 0.0 | 1.00 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.04 Other | | 0.03584 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369040 -2.758461 -2.758461 3.0768927 -1.0715053 0.77610611 9.5260771 -2.758461 0 369100 -2.7585001 -2.7585001 0.022320862 -0.17290799 0.12272797 0.1171426 -2.7585001 0 369200 -2.7585012 -2.7585012 0.060700142 0.15744979 0.071453565 -0.04680293 -2.7585012 0 369300 -2.7585013 -2.7585013 -0.030475827 -0.041130593 -0.029464884 -0.020832005 -2.7585013 0 369400 -2.7585013 -2.7585013 -0.0023128173 0.0031862112 -0.0069933225 -0.0031313406 -2.7585013 0 369500 -2.7585013 -2.7585013 0.00059125095 0.0016589876 0.00013858944 -2.3824212e-05 -2.7585013 0 369600 -2.7585013 -2.7585013 -1.3380709e-05 -8.2771813e-06 -2.9561175e-05 -2.3037712e-06 -2.7585013 0 369700 -2.7585013 -2.7585013 2.4529512e-08 6.0090232e-08 -2.5918875e-08 3.9417178e-08 -2.7585013 0 369746 -2.7585013 -2.7585013 -1.045884e-10 1.850914e-09 -1.6359103e-09 -5.28769e-10 -2.7585013 0 Loop time of 1.88605 on 1 procs for 706 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75846095394 -2.75850131481 -2.75850131481 Force two-norm initial, final = 0.0137871 6.34207e-11 Force max component initial, final = 0.0132324 1.47354e-11 Final line search alpha, max atom move = 0.5 7.36771e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7938 | 1.7938 | 1.7938 | 0.0 | 95.11 Neigh | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.10 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 1.09 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.04 Other | | 0.06886 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369746 -2.7579437 -2.7579437 1.8224688 -1.0411558 0.26602304 6.2425392 -2.7579437 0 369800 -2.7579621 -2.7579621 -0.00083223487 0.27722201 0.13780502 -0.41752373 -2.7579621 0 369900 -2.7579627 -2.7579627 -0.013312442 -0.012924156 -0.012203884 -0.014809286 -2.7579627 0 370000 -2.7579627 -2.7579627 0.00012648542 -0.0023321967 -0.010444929 0.013156582 -2.7579627 0 370100 -2.7579627 -2.7579627 -7.3836531e-05 -8.4049818e-05 -4.7250832e-05 -9.0208942e-05 -2.7579627 0 370144 -2.7579627 -2.7579627 4.4072372e-05 -4.6058612e-05 -5.4046271e-05 0.000232322 -2.7579627 0 Loop time of 1.12947 on 1 procs for 398 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75794371762 -2.75796269597 -2.75796269597 Force two-norm initial, final = 0.00911157 3.91099e-07 Force max component initial, final = 0.00867342 3.22785e-07 Final line search alpha, max atom move = 1 3.22785e-07 Iterations, force evaluations = 398 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 95.25 Neigh | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.10 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 1.07 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.04 Other | | 0.03998 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 370144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370144 -2.757634 -2.757634 1.2979357 -0.46401748 0.31178098 4.0460436 -2.757634 0 370200 -2.7576414 -2.7576414 0.014099772 -0.10598738 0.043150066 0.10513663 -2.7576414 0 370300 -2.7576415 -2.7576415 0.042149282 0.020720749 0.078585179 0.027141918 -2.7576415 0 370400 -2.7576415 -2.7576415 0.0013498972 -0.00028077465 0.0056550432 -0.0013245768 -2.7576415 0 370500 -2.7576415 -2.7576415 -0.0016557212 -0.0010890457 -0.002120434 -0.0017576838 -2.7576415 0 370600 -2.7576415 -2.7576415 0.00066665782 0.00048779577 0.0012992777 0.00021290002 -2.7576415 0 370700 -2.7576415 -2.7576415 -9.9315775e-05 -5.3451012e-05 -0.00023064431 -1.3852002e-05 -2.7576415 0 370800 -2.7576415 -2.7576415 4.2889362e-06 1.1212314e-06 1.2310511e-05 -5.6493383e-07 -2.7576415 0 370854 -2.7576415 -2.7576415 -8.2540696e-10 -1.1288987e-09 2.3114298e-09 -3.658752e-09 -2.7576415 0 Loop time of 1.89009 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.7576340358 -2.75764152744 -2.75764152744 Force two-norm initial, final = 0.00585474 3.26832e-10 Force max component initial, final = 0.00562244 6.34033e-11 Final line search alpha, max atom move = 0.5 3.17016e-11 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7835 | 1.7835 | 1.7835 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 1.09 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.08495 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370854 -2.7575295 -2.7575295 0.44288472 -0.14957875 0.10044791 1.377785 -2.7575295 0 370900 -2.7575303 -2.7575303 0.046513096 0.03628674 0.076791101 0.026461448 -2.7575303 0 371000 -2.7575304 -2.7575304 -0.013653429 -0.01742883 -0.011806945 -0.011724513 -2.7575304 0 371100 -2.7575304 -2.7575304 0.0031742072 0.0051536303 0.0017180492 0.0026509422 -2.7575304 0 371200 -2.7575304 -2.7575304 -0.00017536582 -0.00019627296 -0.00017348506 -0.00015633944 -2.7575304 0 371207 -2.7575304 -2.7575304 -8.4447795e-06 -2.9544872e-05 -2.6910399e-05 3.1120933e-05 -2.7575304 0 Loop time of 0.987295 on 1 procs for 353 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75752948985 -2.75753037383 -2.75753037383 Force two-norm initial, final = 0.00199184 7.69092e-08 Force max component initial, final = 0.00191479 4.32507e-08 Final line search alpha, max atom move = 0.5 2.16253e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94186 | 0.94186 | 0.94186 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010462 | 0.010462 | 0.010462 | 0.0 | 1.06 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.04 Other | | 0.03451 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371207 -2.7576276 -2.7576276 -0.38927714 0.15823858 -0.10340433 -1.2226657 -2.7576276 0 371300 -2.7576283 -2.7576283 -0.0013429901 -0.00050692828 0.016187976 -0.019710018 -2.7576283 0 371400 -2.7576283 -2.7576283 0.0023865509 0.0018697471 0.0022995856 0.00299032 -2.7576283 0 371500 -2.7576283 -2.7576283 -0.00012966324 0.00062159163 1.640638e-06 -0.001012222 -2.7576283 0 371565 -2.7576283 -2.7576283 -4.8768029e-06 -1.0404617e-05 1.2744053e-06 -5.5001974e-06 -2.7576283 0 Loop time of 0.923191 on 1 procs for 358 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 = -2.75762757216 -2.75762827937 -2.75762827937 Force two-norm initial, final = 0.00177291 2.08916e-08 Force max component initial, final = 0.00169928 1.44599e-08 Final line search alpha, max atom move = 0.5 7.22997e-09 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87597 | 0.87597 | 0.87597 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010665 | 0.010665 | 0.010665 | 0.0 | 1.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.04 Other | | 0.03606 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371565 -2.7579292 -2.7579292 -1.2001275 0.45246209 -0.30185957 -3.7509849 -2.7579292 0 371600 -2.7579354 -2.7579354 0.1429056 0.35213431 -0.10599371 0.18257621 -2.7579354 0 371700 -2.7579359 -2.7579359 0.029873389 -8.2288337e-05 0.046934396 0.042768058 -2.7579359 0 371800 -2.757936 -2.757936 0.067098734 -0.00031916097 0.094146379 0.10746898 -2.757936 0 371900 -2.757936 -2.757936 0.028306867 0.015265582 0.041106891 0.028548129 -2.757936 0 372000 -2.757936 -2.757936 0.0026630843 0.0016718901 0.0037187049 0.0025986578 -2.757936 0 372100 -2.757936 -2.757936 1.9544324e-06 -0.00029927 0.00031183346 -6.7001601e-06 -2.757936 0 372200 -2.757936 -2.757936 -0.00024849577 -0.0004187699 -0.000155671 -0.00017104643 -2.757936 0 372272 -2.757936 -2.757936 5.6588547e-08 -6.204099e-08 -1.2949127e-07 3.612979e-07 -2.757936 0 Loop time of 2.09329 on 1 procs for 707 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7579292293 -2.75793601685 -2.75793601685 Force two-norm initial, final = 0.00543221 1.55667e-08 Force max component initial, final = 0.005213 3.61722e-09 Final line search alpha, max atom move = 0.5 1.80861e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9702 | 1.9702 | 1.9702 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.99 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.1015 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 372272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372272 -2.7584368 -2.7584368 -1.9901672 0.72640295 -0.49690653 -6.199998 -2.7584368 0 372300 -2.7584556 -2.7584556 0.10134903 0.52450405 0.50135857 -0.72181554 -2.7584556 0 372400 -2.7584567 -2.7584567 -0.093594939 0.014018408 -0.178622 -0.11618123 -2.7584567 0 372500 -2.7584568 -2.7584568 -0.0061523295 -0.056595576 0.026068519 0.012070068 -2.7584568 0 372600 -2.7584568 -2.7584568 0.017888502 0.027366992 0.018225919 0.0080725956 -2.7584568 0 372700 -2.7584568 -2.7584568 -0.00081549136 -0.0024238664 -0.0012671515 0.0012445439 -2.7584568 0 372800 -2.7584568 -2.7584568 0.00060464982 0.00028225551 0.0010241346 0.00050755935 -2.7584568 0 372900 -2.7584568 -2.7584568 -0.00014660323 -4.0873241e-05 -0.00025403101 -0.00014490543 -2.7584568 0 372908 -2.7584568 -2.7584568 -1.8269298e-05 6.067003e-05 -0.00013514638 1.9668457e-05 -2.7584568 0 Loop time of 1.8613 on 1 procs for 636 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75843680558 -2.75845677639 -2.75845677639 Force two-norm initial, final = 0.00897586 2.12413e-07 Force max component initial, final = 0.00861568 1.87773e-07 Final line search alpha, max atom move = 1 1.87773e-07 Iterations, force evaluations = 636 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7766 | 1.7766 | 1.7766 | 0.0 | 95.45 Neigh | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.06 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 1.02 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.06371 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372908 -2.7591576 -2.7591576 -2.765987 0.97854295 -0.69595933 -8.5805447 -2.7591576 0 373000 -2.7591943 -2.7591943 -0.21739966 -0.40149862 -0.16461814 -0.086082216 -2.7591943 0 373100 -2.7591945 -2.7591945 -0.0085986502 -0.020778712 -0.0062329191 0.0012156804 -2.7591945 0 373200 -2.7591945 -2.7591945 0.00030365403 -0.0055531429 0.0065863949 -0.00012228994 -2.7591945 0 373300 -2.7591945 -2.7591945 -0.00076901592 -0.0012297289 -0.0006399346 -0.00043738432 -2.7591945 0 373400 -2.7591945 -2.7591945 0.00037511078 -0.00032020585 0.0002315799 0.0012139583 -2.7591945 0 373475 -2.7591945 -2.7591945 7.4840495e-06 6.3067658e-06 1.0988244e-05 5.1571385e-06 -2.7591945 0 Loop time of 1.50191 on 1 procs for 567 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 = -2.75915764844 -2.75919452931 -2.75919452931 Force two-norm initial, final = 0.0124199 1.92002e-08 Force max component initial, final = 0.0119214 1.52633e-08 Final line search alpha, max atom move = 1 1.52633e-08 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4286 | 1.4286 | 1.4286 | 0.0 | 95.12 Neigh | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 1.10 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.04 Other | | 0.05526 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373475 -2.7600926 -2.7600926 -3.1516587 1.6295348 -0.78890929 -10.295602 -2.7600926 0 373500 -2.7601434 -2.7601434 0.51924565 0.6168733 -0.14637675 1.0872404 -2.7601434 0 373600 -2.7601494 -2.7601494 0.033335401 0.040740267 0.12242834 -0.063162408 -2.7601494 0 373700 -2.7601494 -2.7601494 0.0032653333 0.0036423378 0.007565764 -0.0014121018 -2.7601494 0 373800 -2.7601494 -2.7601494 6.9153228e-05 0.00021170582 8.4806177e-05 -8.9052308e-05 -2.7601494 0 373873 -2.7601494 -2.7601494 2.103498e-05 0.00010008471 -4.6578806e-05 9.5990342e-06 -2.7601494 0 Loop time of 1.02926 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 = -2.76009257951 -2.76014943506 -2.76014943506 Force two-norm initial, final = 0.0150156 1.81361e-07 Force max component initial, final = 0.0143009 1.38975e-07 Final line search alpha, max atom move = 0.5 6.94873e-08 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97585 | 0.97585 | 0.97585 | 0.0 | 94.81 Neigh | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.10 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 1.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.04 Other | | 0.04 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373873 -2.7612339 -2.7612339 -4.0026282 1.6585313 -0.9345488 -12.731867 -2.7612339 0 373900 -2.7613072 -2.7613072 -1.3880948 -1.279778 -1.4492899 -1.4352165 -2.7613072 0 374000 -2.7613174 -2.7613174 0.089067437 -0.23465269 0.6563225 -0.1544675 -2.7613174 0 374100 -2.7613187 -2.7613187 0.12405917 0.10770004 0.06546568 0.1990118 -2.7613187 0 374200 -2.7613188 -2.7613188 -0.0090340021 0.0027489533 -0.041940204 0.012089244 -2.7613188 0 374300 -2.7613188 -2.7613188 0.016756803 0.031554643 0.02471232 -0.0059965545 -2.7613188 0 374400 -2.7613188 -2.7613188 0.0025133144 -0.00078540775 0.0028572982 0.0054680528 -2.7613188 0 374500 -2.7613188 -2.7613188 -0.00133384 -0.0019120571 -0.0021065744 1.7111504e-05 -2.7613188 0 374600 -2.7613188 -2.7613188 -0.00077105971 -0.0012243658 -0.00032192542 -0.00076688788 -2.7613188 0 374700 -2.7613188 -2.7613188 -5.3870002e-05 2.335425e-06 3.6298933e-05 -0.00020024436 -2.7613188 0 374797 -2.7613188 -2.7613188 -1.327858e-05 -7.5474361e-06 3.7194536e-06 -3.6007757e-05 -2.7613188 0 Loop time of 2.50211 on 1 procs for 924 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76123393333 -2.76131880663 -2.76131880663 Force two-norm initial, final = 0.0184566 5.34049e-08 Force max component initial, final = 0.0176801 5.00037e-08 Final line search alpha, max atom move = 1 5.00037e-08 Iterations, force evaluations = 924 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3657 | 2.3657 | 2.3657 | 0.0 | 94.55 Neigh | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.05 Comm | 0.025375 | 0.025375 | 0.025375 | 0.0 | 1.01 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.04 Other | | 0.1087 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374797 -2.762571 -2.762571 -4.9345236 1.2229245 -1.5189495 -14.507546 -2.762571 0 374800 -2.7625848 -2.7625848 4.2366928 -6.1085237 2.2939133 16.524689 -2.7625848 0 374900 -2.7626865 -2.7626865 0.0033549984 0.026376083 -0.0083873622 -0.007923726 -2.7626865 0 375000 -2.7626866 -2.7626866 -0.036622137 -0.00061637707 -0.052333886 -0.056916148 -2.7626866 0 375100 -2.7626866 -2.7626866 0.0015961946 0.0017434479 0.0037921172 -0.00074698136 -2.7626866 0 375153 -2.7626866 -2.7626866 1.8665847e-06 1.2938318e-07 4.7514354e-06 7.1893554e-07 -2.7626866 0 Loop time of 0.74771 on 1 procs for 356 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 = -2.76257103248 -2.76268659892 -2.76268659892 Force two-norm initial, final = 0.0209953 2.44622e-07 Force max component initial, final = 0.020139 4.94791e-08 Final line search alpha, max atom move = 0.5 2.47396e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70833 | 0.70833 | 0.70833 | 0.0 | 94.73 Neigh | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.11 Comm | 0.009058 | 0.009058 | 0.009058 | 0.0 | 1.21 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.05 Other | | 0.0291 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 375153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375153 -2.7640716 -2.7640716 -5.1726737 1.4354072 -1.3858916 -15.567537 -2.7640716 0 375200 -2.7641925 -2.7641925 -0.87065806 -0.97629842 -2.1363506 0.50067482 -2.7641925 0 375300 -2.7642028 -2.7642028 -0.12511278 0.066944422 0.039548357 -0.48183112 -2.7642028 0 375400 -2.7642033 -2.7642033 0.022497413 0.029960625 -0.013573088 0.051104704 -2.7642033 0 375500 -2.7642034 -2.7642034 -0.010744439 -0.067119354 0.013776846 0.02110919 -2.7642034 0 375600 -2.7642034 -2.7642034 -0.0024831436 0.0085199672 -0.012941907 -0.0030274914 -2.7642034 0 375700 -2.7642034 -2.7642034 -0.00062222515 -0.0001614968 -0.0012568473 -0.00044833132 -2.7642034 0 375800 -2.7642034 -2.7642034 1.5582697e-05 0.00011800156 -8.8291251e-05 1.7037782e-05 -2.7642034 0 375867 -2.7642034 -2.7642034 -2.0189705e-06 1.5299996e-06 -1.5420315e-06 -6.0448794e-06 -2.7642034 0 Loop time of 1.59618 on 1 procs for 714 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 = -2.76407161903 -2.76420338088 -2.76420338088 Force two-norm initial, final = 0.0225165 1.65429e-08 Force max component initial, final = 0.0216012 8.38812e-09 Final line search alpha, max atom move = 1 8.38812e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 95.04 Neigh | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.12 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 1.14 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.0582 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375867 -2.7656261 -2.7656261 -5.5966087 0.86219522 -1.8841761 -15.767845 -2.7656261 0 375900 -2.7657494 -2.7657494 0.14084198 0.44469869 1.1037042 -1.1258769 -2.7657494 0 376000 -2.7657599 -2.7657599 -0.32570973 -0.32752818 -0.81644133 0.16684032 -2.7657599 0 376100 -2.7657628 -2.7657628 -0.070090969 -0.29041991 -0.091535246 0.17168224 -2.7657628 0 376200 -2.7657632 -2.7657632 -0.017792214 -0.11251155 -0.071300033 0.13043494 -2.7657632 0 376300 -2.7657635 -2.7657635 -0.012791586 -0.034707557 -0.024119193 0.020451993 -2.7657635 0 376400 -2.7657635 -2.7657635 -0.0030858939 -0.005017503 -0.012493776 0.0082535974 -2.7657635 0 376500 -2.7657635 -2.7657635 -0.00071403137 -0.0035111912 -0.0012031365 0.0025722336 -2.7657635 0 376600 -2.7657635 -2.7657635 -0.0028653276 -0.0015825032 -0.0034019271 -0.0036115524 -2.7657635 0 376700 -2.7657635 -2.7657635 -1.6357791e-05 -0.00030116629 -6.9738722e-06 0.00025906679 -2.7657635 0 376772 -2.7657635 -2.7657635 -3.4414641e-05 -0.00010247616 -5.4558285e-05 5.3790526e-05 -2.7657635 0 Loop time of 2.56992 on 1 procs for 905 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76562611622 -2.76576348057 -2.76576348057 Force two-norm initial, final = 0.022824 1.91962e-07 Force max component initial, final = 0.0218699 1.42055e-07 Final line search alpha, max atom move = 1 1.42055e-07 Iterations, force evaluations = 905 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4197 | 2.4197 | 2.4197 | 0.0 | 94.15 Neigh | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.07 Comm | 0.058723 | 0.058723 | 0.058723 | 0.0 | 2.29 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.04 Other | | 0.08864 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376772 -2.7670797 -2.7670797 -4.7970661 1.1714912 -1.3598275 -14.202862 -2.7670797 0 376800 -2.7671822 -2.7671822 -1.1822388 -0.081912187 -2.0835166 -1.3812876 -2.7671822 0 376900 -2.7671918 -2.7671918 0.16635781 0.38464755 0.064901457 0.049524423 -2.7671918 0 377000 -2.767192 -2.767192 -0.02942551 -0.043522629 -0.011877237 -0.032876663 -2.767192 0 377100 -2.767192 -2.767192 0.018676418 0.025897039 -0.0057493555 0.035881569 -2.767192 0 377200 -2.767192 -2.767192 0.027198983 0.013976975 0.033748794 0.033871181 -2.767192 0 377300 -2.767192 -2.767192 9.0153078e-05 0.00024041097 0.0002300707 -0.00020002244 -2.767192 0 377301 -2.767192 -2.767192 -0.00015038803 -0.00010695277 -0.00017497505 -0.00016923625 -2.767192 0 Loop time of 1.04993 on 1 procs for 529 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 = -2.76707965181 -2.76719204717 -2.76719204717 Force two-norm initial, final = 0.0205552 4.44543e-07 Force max component initial, final = 0.0196907 2.42513e-07 Final line search alpha, max atom move = 1 2.42513e-07 Iterations, force evaluations = 529 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99277 | 0.99277 | 0.99277 | 0.0 | 94.56 Neigh | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.15 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 1.25 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.05 Other | | 0.04181 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377301 -2.7682128 -2.7682128 -3.6513026 0.94473546 -1.1727773 -10.725866 -2.7682128 0 377400 -2.768274 -2.768274 0.016846401 -0.40075426 0.25822744 0.19306603 -2.768274 0 377500 -2.7682761 -2.7682761 0.15787399 0.27872294 0.19082149 0.0040775321 -2.7682761 0 377600 -2.7682762 -2.7682762 0.011151777 -0.031376265 -0.026559129 0.091390726 -2.7682762 0 377700 -2.7682763 -2.7682763 0.0042096155 0.0010672932 0.036148041 -0.024586488 -2.7682763 0 377800 -2.7682763 -2.7682763 0.0073753828 0.011933709 0.0029895736 0.0072028653 -2.7682763 0 377900 -2.7682763 -2.7682763 -0.0055827318 0.004740039 -0.016867168 -0.0046210664 -2.7682763 0 378000 -2.7682763 -2.7682763 -0.00084390345 -0.0033593501 0.00076351142 6.4128385e-05 -2.7682763 0 378100 -2.7682763 -2.7682763 0.00011322172 0.00014404565 0.00010338247 9.2237042e-05 -2.7682763 0 378200 -2.7682763 -2.7682763 1.1149901e-07 1.1407078e-07 5.3984903e-07 -3.1942278e-07 -2.7682763 0 378300 -2.7682763 -2.7682763 -1.78201e-07 -1.2303953e-07 -6.9793197e-08 -3.4177029e-07 -2.7682763 0 378392 -2.7682763 -2.7682763 2.0964719e-10 7.9071269e-11 1.6312328e-09 -1.0813625e-09 -2.7682763 0 Loop time of 3.11644 on 1 procs for 1091 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76821279595 -2.76827629387 -2.76827629387 Force two-norm initial, final = 0.0155529 3.31401e-12 Force max component initial, final = 0.0148648 2.26025e-12 Final line search alpha, max atom move = 1 2.26025e-12 Iterations, force evaluations = 1091 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9449 | 2.9449 | 2.9449 | 0.0 | 94.50 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.03 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 0.90 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.03 Other | | 0.1414 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 378392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378392 -2.768759 -2.768759 -1.8618457 0.0097972341 -0.62433496 -4.9709993 -2.768759 0 378400 -2.7687687 -2.7687687 -0.15965367 0.3067034 1.5221072 -2.3077716 -2.7687687 0 378500 -2.7687722 -2.7687722 -0.065175528 -0.10002322 -0.047650257 -0.047853107 -2.7687722 0 378600 -2.7687722 -2.7687722 0.0039025122 0.0083204891 0.0061852789 -0.0027982315 -2.7687722 0 378700 -2.7687722 -2.7687722 -8.8646447e-06 1.9426643e-05 -7.6761653e-05 3.0741076e-05 -2.7687722 0 378747 -2.7687722 -2.7687722 -1.0180799e-06 -8.8376604e-07 -1.1115561e-06 -1.0589175e-06 -2.7687722 0 Loop time of 0.943796 on 1 procs for 355 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76875903151 -2.76877221962 -2.76877221962 Force two-norm initial, final = 0.00719565 1.12419e-08 Force max component initial, final = 0.00688742 2.67801e-09 Final line search alpha, max atom move = 0.5 1.339e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9054 | 0.9054 | 0.9054 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089381 | 0.0089381 | 0.0089381 | 0.0 | 0.95 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.04 Other | | 0.02901 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 378747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378747 -2.7685323 -2.7685323 0.88194798 -0.045873849 0.11305407 2.5786637 -2.7685323 0 378800 -2.7685356 -2.7685356 -0.015121832 0.1227898 -0.18748463 0.019329334 -2.7685356 0 378900 -2.7685357 -2.7685357 -0.060263929 -0.08167386 -0.039676112 -0.059441815 -2.7685357 0 379000 -2.7685358 -2.7685358 0.006872927 -0.0060914109 0.020394141 0.0063160513 -2.7685358 0 379100 -2.7685358 -2.7685358 -9.1797514e-05 -0.002691191 -0.0012345376 0.0036503361 -2.7685358 0 379200 -2.7685358 -2.7685358 -0.0069855277 -0.011464394 -0.010197214 0.00070502491 -2.7685358 0 379300 -2.7685358 -2.7685358 -8.4368749e-05 0.00052262747 -8.4670899e-05 -0.00069106282 -2.7685358 0 379400 -2.7685358 -2.7685358 0.00019514158 0.00019615334 0.00013424795 0.00025502344 -2.7685358 0 379451 -2.7685358 -2.7685358 -2.0974605e-05 -3.3325045e-05 -3.5072105e-05 5.4733339e-06 -2.7685358 0 Loop time of 1.69097 on 1 procs for 704 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76853232081 -2.76853576453 -2.76853576453 Force two-norm initial, final = 0.0037134 1.21359e-07 Force max component initial, final = 0.00357234 4.85894e-08 Final line search alpha, max atom move = 0.5 2.42947e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6144 | 1.6144 | 1.6144 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 1.06 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.04 Other | | 0.05786 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 379451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379451 -2.7675829 -2.7675829 3.5947478 -0.14106073 0.85076964 10.074534 -2.7675829 0 379500 -2.7676308 -2.7676308 -0.0327416 0.051715277 -0.035284394 -0.11465568 -2.7676308 0 379600 -2.7676322 -2.7676322 0.022841107 0.0029988586 0.037154629 0.028369833 -2.7676322 0 379700 -2.7676323 -2.7676323 -0.020111124 -0.026517767 -0.014922825 -0.018892779 -2.7676323 0 379800 -2.7676323 -2.7676323 0.00011349895 0.00010040437 0.00021541461 2.4677872e-05 -2.7676323 0 379806 -2.7676323 -2.7676323 -1.1395435e-07 -1.1287489e-05 -6.4914454e-06 1.7437072e-05 -2.7676323 0 Loop time of 0.811787 on 1 procs for 355 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7675828562 -2.76763225941 -2.76763225941 Force two-norm initial, final = 0.0145343 1.46448e-07 Force max component initial, final = 0.0139575 2.82758e-08 Final line search alpha, max atom move = 0.5 1.41379e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7709 | 0.7709 | 0.7709 | 0.0 | 94.96 Neigh | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.20 Comm | 0.0093246 | 0.0093246 | 0.0093246 | 0.0 | 1.15 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.04 Other | | 0.02956 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379806 -2.7661598 -2.7661598 5.2888189 -1.0370673 1.3106613 15.592863 -2.7661598 0 379900 -2.7662709 -2.7662709 -0.0039427528 0.080741894 -0.527189 0.43461885 -2.7662709 0 380000 -2.7662723 -2.7662723 0.0040340135 0.026099819 0.071198198 -0.085195976 -2.7662723 0 380100 -2.7662724 -2.7662724 -0.05224724 -0.06243022 -0.078356695 -0.015954804 -2.7662724 0 380200 -2.7662725 -2.7662725 -0.0094450608 0.027971007 -0.020805055 -0.035501134 -2.7662725 0 380300 -2.7662725 -2.7662725 -0.0010465031 -0.0014053506 -0.0023573513 0.00062319251 -2.7662725 0 380400 -2.7662725 -2.7662725 -0.00073636848 -0.0025108768 0.0022788479 -0.0019770766 -2.7662725 0 380500 -2.7662725 -2.7662725 -0.00032408152 -0.00099036294 -0.00026052767 0.00027864603 -2.7662725 0 380523 -2.7662725 -2.7662725 1.2948841e-05 1.017979e-05 2.2726806e-05 5.939928e-06 -2.7662725 0 Loop time of 1.63407 on 1 procs for 717 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76615980754 -2.76627247026 -2.76627247026 Force two-norm initial, final = 0.0225311 3.237e-07 Force max component initial, final = 0.0216078 6.60038e-08 Final line search alpha, max atom move = 0.5 3.30019e-08 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 95.20 Neigh | 0.0023801 | 0.0023801 | 0.0023801 | 0.0 | 0.15 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 1.10 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.05717 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 380523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380523 -2.7645441 -2.7645441 6.4242878 -1.3598626 2.0053552 18.627371 -2.7645441 0 380600 -2.7646962 -2.7646962 -0.08959353 0.046857694 -0.30310108 -0.0125372 -2.7646962 0 380700 -2.7646986 -2.7646986 0.18496498 0.071506389 0.30912683 0.17426171 -2.7646986 0 380800 -2.764699 -2.764699 0.00068685285 0.11117648 -0.12694264 0.01782672 -2.764699 0 380900 -2.7646991 -2.7646991 -0.0042712605 -0.0014462838 0.015457094 -0.026824591 -2.7646991 0 381000 -2.7646991 -2.7646991 -0.005173611 -0.0081688293 -0.0086550908 0.0013030871 -2.7646991 0 381100 -2.7646991 -2.7646991 0.010623811 0.013886325 0.0086905661 0.0092945412 -2.7646991 0 381200 -2.7646991 -2.7646991 -0.0013105725 -8.9024957e-05 -0.0013157001 -0.0025269926 -2.7646991 0 381300 -2.7646991 -2.7646991 -4.6666739e-05 -0.00012779778 4.1461265e-05 -5.3663706e-05 -2.7646991 0 381400 -2.7646991 -2.7646991 3.4004685e-06 1.4446223e-06 -1.9437157e-06 1.0700499e-05 -2.7646991 0 381500 -2.7646991 -2.7646991 -2.0557508e-07 3.0213124e-08 -3.2825321e-07 -3.1868517e-07 -2.7646991 0 381581 -2.7646991 -2.7646991 2.0968486e-09 2.1879357e-09 2.1433282e-09 1.9592819e-09 -2.7646991 0 Loop time of 2.33277 on 1 procs for 1058 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 = -2.76454406908 -2.76469907565 -2.76469907565 Force two-norm initial, final = 0.0269719 5.55116e-12 Force max component initial, final = 0.0258216 3.03467e-12 Final line search alpha, max atom move = 0.5 1.51733e-12 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1934 | 2.1934 | 2.1934 | 0.0 | 94.03 Neigh | 0.003114 | 0.003114 | 0.003114 | 0.0 | 0.13 Comm | 0.027199 | 0.027199 | 0.027199 | 0.0 | 1.17 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.05 Other | | 0.1078 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 381581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381581 -2.7629544 -2.7629544 6.5617833 -1.1466719 1.5936061 19.238416 -2.7629544 0 381600 -2.763094 -2.763094 -1.0178217 -0.68077595 -2.273731 -0.098958163 -2.763094 0 381700 -2.763115 -2.763115 -0.29756924 0.47674501 -0.62509205 -0.74436069 -2.763115 0 381800 -2.763116 -2.763116 -0.035871242 -0.031262563 -0.035169578 -0.041181587 -2.763116 0 381900 -2.763116 -2.763116 -9.829404e-05 0.00060530817 -0.0010642613 0.00016407105 -2.763116 0 381940 -2.763116 -2.763116 1.4009916e-06 1.2449358e-05 -6.3606446e-06 -1.8857383e-06 -2.763116 0 Loop time of 0.765947 on 1 procs for 359 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76295437717 -2.76311602959 -2.76311602959 Force two-norm initial, final = 0.0277616 2.11957e-07 Force max component initial, final = 0.02668 4.5249e-08 Final line search alpha, max atom move = 0.5 2.26245e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72604 | 0.72604 | 0.72604 | 0.0 | 94.79 Neigh | 0.0023787 | 0.0023787 | 0.0023787 | 0.0 | 0.31 Comm | 0.0089359 | 0.0089359 | 0.0089359 | 0.0 | 1.17 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.05 Other | | 0.02819 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 381940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381940 -2.7614959 -2.7614959 5.9933085 -1.6576028 1.481046 18.156482 -2.7614959 0 382000 -2.7616316 -2.7616316 -0.053306707 0.091584249 1.1348554 -1.3863597 -2.7616316 0 382100 -2.7616383 -2.7616383 0.2150767 0.15748021 0.25126714 0.23648277 -2.7616383 0 382200 -2.7616385 -2.7616385 -0.0012519213 0.014812987 -0.024410227 0.0058414762 -2.7616385 0 382300 -2.7616385 -2.7616385 0.0096849464 0.013702091 0.00098811451 0.014364634 -2.7616385 0 382400 -2.7616385 -2.7616385 0.00067899608 0.0014296436 0.0006571779 -4.9833269e-05 -2.7616385 0 382500 -2.7616385 -2.7616385 6.9964894e-05 0.00020249774 0.00017030648 -0.00016290954 -2.7616385 0 382600 -2.7616385 -2.7616385 5.931972e-06 5.3224489e-07 3.1424145e-05 -1.4160474e-05 -2.7616385 0 382646 -2.7616385 -2.7616385 -1.0354646e-08 6.6260636e-08 -6.0411066e-08 -3.6913509e-08 -2.7616385 0 Loop time of 1.50338 on 1 procs for 706 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 = -2.76149589672 -2.76163850361 -2.76163850361 Force two-norm initial, final = 0.0262453 2.4216e-09 Force max component initial, final = 0.0251907 4.28096e-10 Final line search alpha, max atom move = 0.5 2.14048e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 94.78 Neigh | 0.0025601 | 0.0025601 | 0.0025601 | 0.0 | 0.17 Comm | 0.017883 | 0.017883 | 0.017883 | 0.0 | 1.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.05721 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 382646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382646 -2.7602318 -2.7602318 5.6392026 -1.6964366 1.9360448 16.678 -2.7602318 0 382700 -2.7603444 -2.7603444 0.19796869 -0.16613186 0.34111342 0.41892452 -2.7603444 0 382800 -2.7603487 -2.7603487 -0.0082607173 0.077834376 -0.0017823049 -0.10083422 -2.7603487 0 382900 -2.7603487 -2.7603487 0.018236668 0.00075212141 -0.034605509 0.088563392 -2.7603487 0 383000 -2.7603488 -2.7603488 -0.0063152926 -0.0068722527 -0.0073204363 -0.0047531887 -2.7603488 0 383100 -2.7603488 -2.7603488 0.0011818222 -0.00079455306 0.00049359229 0.0038464275 -2.7603488 0 383200 -2.7603488 -2.7603488 -0.0016528798 -0.0010102242 -0.0022405613 -0.001707854 -2.7603488 0 383262 -2.7603488 -2.7603488 -5.2554657e-05 -0.00037164472 -0.00027008818 0.00048406894 -2.7603488 0 Loop time of 1.25294 on 1 procs for 616 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 = -2.76023184055 -2.76034875702 -2.76034875702 Force two-norm initial, final = 0.0241642 9.37268e-07 Force max component initial, final = 0.0231492 6.71882e-07 Final line search alpha, max atom move = 1 6.71882e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 94.68 Neigh | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.15 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 1.22 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.05 Other | | 0.04865 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383262 -2.7591906 -2.7591906 4.7727522 -1.1368883 1.3109492 14.144196 -2.7591906 0 383300 -2.7592714 -2.7592714 0.1494201 -0.016901917 0.11136856 0.35379366 -2.7592714 0 383400 -2.7592749 -2.7592749 -0.00029853171 -0.0038093794 0.016616947 -0.013703163 -2.7592749 0 383500 -2.7592749 -2.7592749 -0.0058694594 -0.0066409527 -0.0051034189 -0.0058640065 -2.7592749 0 383600 -2.7592749 -2.7592749 8.092943e-05 0.001939882 -0.00032168536 -0.0013754083 -2.7592749 0 383687 -2.7592749 -2.7592749 -0.00014201376 -2.0037219e-05 -0.00013369384 -0.00027231023 -2.7592749 0 Loop time of 0.93591 on 1 procs for 425 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 = -2.75919060268 -2.7592748823 -2.7592748823 Force two-norm initial, final = 0.020401 4.59557e-07 Force max component initial, final = 0.0196402 3.78121e-07 Final line search alpha, max atom move = 1 3.78121e-07 Iterations, force evaluations = 425 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88682 | 0.88682 | 0.88682 | 0.0 | 94.76 Neigh | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.26 Comm | 0.010936 | 0.010936 | 0.010936 | 0.0 | 1.17 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.04 Other | | 0.03522 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383687 -2.7583658 -2.7583658 3.5094874 -1.1719183 0.81174982 10.888631 -2.7583658 0 383700 -2.7584095 -2.7584095 0.99135952 2.2193503 2.6003704 -1.8456422 -2.7584095 0 383800 -2.7584181 -2.7584181 0.024026662 0.037662558 0.036901407 -0.00248398 -2.7584181 0 383900 -2.7584181 -2.7584181 0.0033028728 0.00442306 0.0051567021 0.0003288563 -2.7584181 0 384000 -2.7584181 -2.7584181 0.0001486569 0.0002831054 0.00034251299 -0.00017964767 -2.7584181 0 384019 -2.7584181 -2.7584181 -7.2576613e-05 -0.0002168503 -0.00013144106 0.00013056153 -2.7584181 0 Loop time of 0.66899 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 = -2.75836579661 -2.75841808742 -2.75841808742 Force two-norm initial, final = 0.0157438 5.10762e-07 Force max component initial, final = 0.015125 3.01311e-07 Final line search alpha, max atom move = 1 3.01311e-07 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63224 | 0.63224 | 0.63224 | 0.0 | 94.51 Neigh | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.29 Comm | 0.0082779 | 0.0082779 | 0.0082779 | 0.0 | 1.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.05 Other | | 0.02614 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384019 -2.7577485 -2.7577485 2.2538161 -1.168627 0.32710878 7.6029664 -2.7577485 0 384100 -2.7577756 -2.7577756 -0.2539994 -0.42208901 -0.11252501 -0.22738416 -2.7577756 0 384200 -2.757776 -2.757776 0.04078969 0.018736711 0.039512976 0.064119382 -2.757776 0 384300 -2.757776 -2.757776 -0.0075599224 -0.012416562 -0.016847708 0.0065845035 -2.757776 0 384400 -2.757776 -2.757776 -0.00086771272 -0.00083153479 -0.00087097146 -0.00090063191 -2.757776 0 384500 -2.757776 -2.757776 -0.0011389691 -0.00038033977 -0.00032523817 -0.0027113295 -2.757776 0 384600 -2.757776 -2.757776 -2.2120772e-05 -0.00018870127 0.00032967668 -0.00020733773 -2.757776 0 384700 -2.757776 -2.757776 0.00011483209 0.000111815 0.00026714603 -3.4464769e-05 -2.757776 0 384725 -2.757776 -2.757776 -1.0132357e-08 1.1838595e-07 -7.6084411e-08 -7.2698606e-08 -2.757776 0 Loop time of 1.78368 on 1 procs for 706 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75774854739 -2.75777603126 -2.75777603126 Force two-norm initial, final = 0.011068 2.02669e-08 Force max component initial, final = 0.0105639 4.25371e-09 Final line search alpha, max atom move = 0.5 2.12685e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7075 | 1.7075 | 1.7075 | 0.0 | 95.73 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.04 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 0.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.04 Other | | 0.05691 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 384725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384725 -2.7573407 -2.7573407 1.7196774 -0.60253794 0.38105505 5.3805151 -2.7573407 0 384800 -2.7573537 -2.7573537 0.0040175571 -0.084029854 0.022664411 0.073418114 -2.7573537 0 384900 -2.7573538 -2.7573538 0.0069631862 0.0030512426 0.017754291 8.4025088e-05 -2.7573538 0 385000 -2.7573538 -2.7573538 -0.0070714297 -0.0037961038 -0.014066937 -0.0033512479 -2.7573538 0 385100 -2.7573538 -2.7573538 -0.00059940763 -0.00039199285 -7.2369274e-05 -0.0013338608 -2.7573538 0 385200 -2.7573538 -2.7573538 -0.00089839256 -0.00076158111 -0.0010309268 -0.00090266977 -2.7573538 0 385300 -2.7573538 -2.7573538 -2.7174406e-06 -6.7683029e-06 -5.7403812e-06 4.3563622e-06 -2.7573538 0 385371 -2.7573538 -2.7573538 5.7352148e-07 1.508605e-06 -5.8601971e-07 7.9797912e-07 -2.7573538 0 Loop time of 1.3514 on 1 procs for 646 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75734073539 -2.75735384765 -2.75735384765 Force two-norm initial, final = 0.00777991 2.51568e-09 Force max component initial, final = 0.0074773 2.09683e-09 Final line search alpha, max atom move = 1 2.09683e-09 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 94.88 Neigh | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.07 Comm | 0.016035 | 0.016035 | 0.016035 | 0.0 | 1.19 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.05 Other | | 0.05155 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 385371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385371 -2.7571376 -2.7571376 0.85772352 -0.2966996 0.18480946 2.6850607 -2.7571376 0 385400 -2.7571407 -2.7571407 0.17585373 0.11136924 -0.018063316 0.43425528 -2.7571407 0 385500 -2.7571409 -2.7571409 -0.0034152683 -0.0029916297 -0.0031600449 -0.0040941301 -2.7571409 0 385600 -2.7571409 -2.7571409 9.0509626e-05 0.00014367894 0.00013923028 -1.1380344e-05 -2.7571409 0 385700 -2.7571409 -2.7571409 -1.9425369e-06 -2.806507e-06 -1.0370196e-05 7.3490922e-06 -2.7571409 0 385727 -2.7571409 -2.7571409 4.0449214e-09 2.830853e-07 -2.3083936e-07 -4.0111168e-08 -2.7571409 0 Loop time of 0.791829 on 1 procs for 356 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75713758288 -2.75714090135 -2.75714090135 Force two-norm initial, final = 0.00388111 3.14288e-09 Force max component initial, final = 0.00373195 7.61351e-10 Final line search alpha, max atom move = 0.5 3.80676e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75432 | 0.75432 | 0.75432 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087569 | 0.0087569 | 0.0087569 | 0.0 | 1.11 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.05 Other | | 0.02833 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385727 -2.7571353 -2.7571353 0.019756285 0.0071701398 -0.0037150568 0.055813773 -2.7571353 0 385800 -2.7571353 -2.7571353 0.00023572241 6.9992718e-05 0.00040524061 0.00023193391 -2.7571353 0 385900 -2.7571353 -2.7571353 5.7009842e-05 0.00012520066 -1.8567261e-05 6.4396129e-05 -2.7571353 0 385947 -2.7571353 -2.7571353 -1.677894e-06 1.2133963e-06 -5.0685856e-06 -1.1784925e-06 -2.7571353 0 Loop time of 0.430397 on 1 procs for 220 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 = -2.75713527367 -2.75713527516 -2.75713527516 Force two-norm initial, final = 8.08705e-05 7.58565e-09 Force max component initial, final = 7.75807e-05 7.04531e-09 Final line search alpha, max atom move = 1 7.04531e-09 Iterations, force evaluations = 220 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.408 | 0.408 | 0.408 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052831 | 0.0052831 | 0.0052831 | 0.0 | 1.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.05 Other | | 0.01687 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385947 -2.7573339 -2.7573339 -0.79619878 0.30101117 -0.18639211 -2.5032154 -2.7573339 0 386000 -2.7573368 -2.7573368 0.11975308 0.032513596 0.20951006 0.11723559 -2.7573368 0 386100 -2.7573369 -2.7573369 0.00063600225 0.004600032 -0.0064413496 0.0037493243 -2.7573369 0 386200 -2.7573369 -2.7573369 -0.0039674336 -0.0020187616 -0.0066327141 -0.003250825 -2.7573369 0 386300 -2.7573369 -2.7573369 -4.6411004e-06 -6.9085699e-05 5.8413794e-05 -3.2513959e-06 -2.7573369 0 386400 -2.7573369 -2.7573369 1.0853694e-06 1.5185375e-05 3.244219e-06 -1.5173486e-05 -2.7573369 0 386500 -2.7573369 -2.7573369 -6.8947771e-07 -8.5532758e-07 -1.2402138e-06 2.7108226e-08 -2.7573369 0 386600 -2.7573369 -2.7573369 6.7529989e-08 6.9079948e-08 1.0839168e-07 2.5118338e-08 -2.7573369 0 386653 -2.7573369 -2.7573369 -7.0599799e-11 -1.9878607e-09 2.39011e-09 -6.1404862e-10 -2.7573369 0 Loop time of 1.61221 on 1 procs for 706 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75733389105 -2.75733687876 -2.75733687876 Force two-norm initial, final = 0.00362318 2.94914e-11 Force max component initial, final = 0.00347946 8.01474e-12 Final line search alpha, max atom move = 0.5 4.00737e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042315 | 0.042315 | 0.042315 | 0.0 | 2.62 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.04 Other | | 0.05974 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386653 -2.7577361 -2.7577361 -1.9477895 0.57065474 -0.89378449 -5.5202389 -2.7577361 0 386700 -2.7577492 -2.7577492 -0.094538263 -0.066879879 -0.14695441 -0.069780501 -2.7577492 0 386800 -2.7577497 -2.7577497 -0.0011446276 -0.0082607465 0.00028760432 0.0045392593 -2.7577497 0 386900 -2.7577497 -2.7577497 0.0013801131 0.0012545552 -0.0020699715 0.0049557557 -2.7577497 0 387000 -2.7577497 -2.7577497 0.00018824102 0.00010345973 0.00014089333 0.00032037002 -2.7577497 0 387009 -2.7577497 -2.7577497 -4.0859435e-07 -1.3025335e-06 9.5268363e-07 -8.7593322e-07 -2.7577497 0 Loop time of 0.987108 on 1 procs for 356 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75773613662 -2.75774968423 -2.75774968423 Force two-norm initial, final = 0.00802033 6.28247e-08 Force max component initial, final = 0.00767258 1.32734e-08 Final line search alpha, max atom move = 0.5 6.63671e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92944 | 0.92944 | 0.92944 | 0.0 | 94.16 Neigh | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.08 Comm | 0.0094249 | 0.0094249 | 0.0094249 | 0.0 | 0.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.04 Other | | 0.047 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 387009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387009 -2.7583486 -2.7583486 -2.377723 0.83524493 -0.54739511 -7.4210188 -2.7583486 0 387100 -2.7583757 -2.7583757 0.2380977 0.19707521 0.19652189 0.32069599 -2.7583757 0 387200 -2.7583758 -2.7583758 0.0073206556 0.0071811767 0.0074532506 0.0073275395 -2.7583758 0 387300 -2.7583758 -2.7583758 0.003523489 0.0036244608 0.0034755358 0.0034704704 -2.7583758 0 387361 -2.7583758 -2.7583758 -1.057217e-05 -9.9014445e-06 -1.2451271e-05 -9.3637952e-06 -2.7583758 0 Loop time of 0.81943 on 1 procs for 352 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 = -2.75834857964 -2.75837581364 -2.75837581364 Force two-norm initial, final = 0.0107328 1.22144e-07 Force max component initial, final = 0.0103128 3.24029e-08 Final line search alpha, max atom move = 0.5 1.62014e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77645 | 0.77645 | 0.77645 | 0.0 | 94.75 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.10 Comm | 0.0096958 | 0.0096958 | 0.0096958 | 0.0 | 1.18 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.03205 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387361 -2.7591688 -2.7591688 -3.1305348 1.0556282 -0.72039124 -9.7268413 -2.7591688 0 387400 -2.7592147 -2.7592147 0.21118216 -0.076884127 0.3871782 0.32325242 -2.7592147 0 387500 -2.7592166 -2.7592166 0.0040257984 0.032378554 0.002146276 -0.022447435 -2.7592166 0 387600 -2.7592166 -2.7592166 -0.00066785707 -0.00044836063 -0.0031808862 0.0016256757 -2.7592166 0 387700 -2.7592166 -2.7592166 -1.9681205e-05 2.4365453e-05 4.6772551e-05 -0.00013018162 -2.7592166 0 387716 -2.7592166 -2.7592166 -1.4521323e-07 7.9707574e-08 -1.662318e-07 -3.4911547e-07 -2.7592166 0 Loop time of 0.760339 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 = -2.75916878457 -2.75921657939 -2.75921657939 Force two-norm initial, final = 0.0140639 4.6871e-08 Force max component initial, final = 0.0135144 9.47568e-09 Final line search alpha, max atom move = 0.5 4.73784e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71955 | 0.71955 | 0.71955 | 0.0 | 94.64 Neigh | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.15 Comm | 0.0092156 | 0.0092156 | 0.0092156 | 0.0 | 1.21 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.05 Other | | 0.02998 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387716 -2.7602082 -2.7602082 -3.5037158 1.6710884 -0.79735848 -11.384877 -2.7602082 0 387800 -2.760277 -2.760277 -0.067278942 -0.024905174 -0.15793744 -0.018994212 -2.760277 0 387900 -2.7602779 -2.7602779 0.007098284 0.022301048 0.037145268 -0.038151464 -2.7602779 0 388000 -2.7602779 -2.7602779 0.00091371991 6.8763844e-06 -0.00031086741 0.0030451507 -2.7602779 0 388071 -2.7602779 -2.7602779 -2.3501735e-08 1.167893e-06 -2.4607328e-06 1.2223346e-06 -2.7602779 0 Loop time of 0.80749 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 = -2.76020817545 -2.76027792581 -2.76027792581 Force two-norm initial, final = 0.0165663 3.76572e-08 Force max component initial, final = 0.0158138 8.72814e-09 Final line search alpha, max atom move = 0.5 4.36407e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76537 | 0.76537 | 0.76537 | 0.0 | 94.78 Neigh | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Comm | 0.0095763 | 0.0095763 | 0.0095763 | 0.0 | 1.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.05 Other | | 0.0313 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388071 -2.7614472 -2.7614472 -4.3201072 1.6573833 -0.91827168 -13.699433 -2.7614472 0 388100 -2.761533 -2.761533 0.50993474 0.71814282 -0.078794862 0.89045625 -2.761533 0 388200 -2.7615465 -2.7615465 0.078533438 0.085508091 0.082069793 0.06802243 -2.7615465 0 388300 -2.7615466 -2.7615466 -0.083018851 -0.11866475 -0.10321532 -0.027176482 -2.7615466 0 388400 -2.7615466 -2.7615466 0.0048167067 0.0030324834 0.0083523261 0.0030653107 -2.7615466 0 388500 -2.7615466 -2.7615466 -0.002048837 -0.0055521385 -0.0013507484 0.00075637593 -2.7615466 0 388600 -2.7615466 -2.7615466 0.00020284013 -1.4239472e-05 0.0015427125 -0.00091995266 -2.7615466 0 388700 -2.7615466 -2.7615466 0.00067950201 -0.001302976 0.0010515179 0.0022899642 -2.7615466 0 388777 -2.7615466 -2.7615466 8.3299279e-08 -9.7761179e-07 1.9054327e-06 -6.779231e-07 -2.7615466 0 Loop time of 1.59041 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 = -2.76144718827 -2.76154659127 -2.76154659127 Force two-norm initial, final = 0.0198307 1.26355e-07 Force max component initial, final = 0.019023 2.78541e-08 Final line search alpha, max atom move = 0.5 1.39271e-08 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5077 | 1.5077 | 1.5077 | 0.0 | 94.80 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 1.19 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.04 Other | | 0.06223 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 388777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388777 -2.7628779 -2.7628779 -5.3887126 0.81896324 -1.2163341 -15.768767 -2.7628779 0 388800 -2.7629946 -2.7629946 0.64365601 0.39238353 0.65511649 0.88346801 -2.7629946 0 388900 -2.7630077 -2.7630077 -0.053328071 -0.078521478 -0.05512441 -0.026338326 -2.7630077 0 389000 -2.7630077 -2.7630077 -0.11285732 -0.080674525 -0.12516466 -0.13273277 -2.7630077 0 389100 -2.7630078 -2.7630078 -0.00025786008 0.001116674 0.00079592399 -0.0026861782 -2.7630078 0 389200 -2.7630078 -2.7630078 -0.0021937266 -0.0027264686 -0.0020734084 -0.0017813029 -2.7630078 0 389300 -2.7630078 -2.7630078 -7.6565737e-05 -6.024335e-05 -8.3431852e-05 -8.602201e-05 -2.7630078 0 389400 -2.7630078 -2.7630078 -2.4924186e-06 -3.2795765e-06 -2.2207067e-06 -1.9769726e-06 -2.7630078 0 389481 -2.7630078 -2.7630078 1.184652e-08 -5.0958879e-08 7.9761504e-08 6.7369364e-09 -2.7630078 0 Loop time of 1.60464 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 = -2.76287787199 -2.76300776948 -2.76300776948 Force two-norm initial, final = 0.0226872 1.53718e-10 Force max component initial, final = 0.0218881 1.10671e-10 Final line search alpha, max atom move = 0.5 5.53353e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5227 | 1.5227 | 1.5227 | 0.0 | 94.90 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 1.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.06156 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389481 -2.7644429 -2.7644429 -5.5281331 0.85798619 -1.291684 -16.150701 -2.7644429 0 389500 -2.7645695 -2.7645695 -0.005612847 -0.077863121 -0.88207652 0.9431011 -2.7645695 0 389600 -2.7645835 -2.7645835 -0.32556072 -0.020553789 0.32631601 -1.2824444 -2.7645835 0 389700 -2.7645853 -2.7645853 0.090180118 0.11386448 0.0071654612 0.14951041 -2.7645853 0 389800 -2.7645857 -2.7645857 0.02855939 0.11528392 0.10014511 -0.12975086 -2.7645857 0 389900 -2.7645857 -2.7645857 0.001811347 0.00098923824 0.0054310201 -0.0009862172 -2.7645857 0 390000 -2.7645858 -2.7645858 0.00080350603 0.0010816916 0.0010929179 0.00023590862 -2.7645858 0 390100 -2.7645858 -2.7645858 0.00011435011 5.9600259e-05 0.00013203651 0.00015141357 -2.7645858 0 390152 -2.7645858 -2.7645858 3.349312e-06 -5.2805744e-06 6.194266e-06 9.1342444e-06 -2.7645858 0 Loop time of 1.46631 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 = -2.76444293263 -2.7645857509 -2.7645857509 Force two-norm initial, final = 0.0232845 1.94262e-08 Force max component initial, final = 0.0224083 1.26738e-08 Final line search alpha, max atom move = 1 1.26738e-08 Iterations, force evaluations = 671 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 94.81 Neigh | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.08 Comm | 0.017656 | 0.017656 | 0.017656 | 0.0 | 1.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.04 Other | | 0.05651 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 390152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390152 -2.7660222 -2.7660222 -5.4582827 1.1200822 -1.7138669 -15.781063 -2.7660222 0 390200 -2.7661565 -2.7661565 -0.052365593 -0.71217608 0.2410306 0.31404869 -2.7661565 0 390300 -2.7661606 -2.7661606 -0.029085391 -0.032601301 -0.030122149 -0.024532723 -2.7661606 0 390400 -2.7661606 -2.7661606 -0.0046390766 -0.0046935046 -0.0052644958 -0.0039592295 -2.7661606 0 390475 -2.7661606 -2.7661606 8.0664967e-05 6.8055777e-05 0.00010938835 6.4550774e-05 -2.7661606 0 Loop time of 0.740117 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76602219267 -2.76616059131 -2.76616059131 Force two-norm initial, final = 0.022841 2.01972e-07 Force max component initial, final = 0.0218858 1.51652e-07 Final line search alpha, max atom move = 1 1.51652e-07 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70124 | 0.70124 | 0.70124 | 0.0 | 94.75 Neigh | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.11 Comm | 0.0089045 | 0.0089045 | 0.0089045 | 0.0 | 1.20 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.04 Other | | 0.02879 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 390475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390475 -2.7674368 -2.7674368 -4.6291734 0.96106835 -1.1944555 -13.654133 -2.7674368 0 390500 -2.7675323 -2.7675323 0.22219025 0.53141143 -0.084347477 0.2195068 -2.7675323 0 390600 -2.7675404 -2.7675404 0.094521342 0.20699622 0.0070589182 0.069508884 -2.7675404 0 390700 -2.7675407 -2.7675407 -0.012136142 -0.0018735605 0.0032881606 -0.037823025 -2.7675407 0 390800 -2.7675407 -2.7675407 -0.018384726 -0.018342349 -0.036367213 -0.0004446168 -2.7675407 0 390900 -2.7675407 -2.7675407 0.0013295929 0.0014165138 0.00094322667 0.0016290382 -2.7675407 0 391000 -2.7675407 -2.7675407 1.6605214e-05 1.4581301e-05 9.8897335e-06 2.5344609e-05 -2.7675407 0 391069 -2.7675407 -2.7675407 6.740347e-07 1.0908548e-06 2.1016028e-06 -1.1703535e-06 -2.7675407 0 Loop time of 1.37858 on 1 procs for 594 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76743683094 -2.76754071489 -2.76754071489 Force two-norm initial, final = 0.0197314 4.1201e-09 Force max component initial, final = 0.018928 2.91253e-09 Final line search alpha, max atom move = 0.5 1.45627e-09 Iterations, force evaluations = 594 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 93.86 Neigh | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.08 Comm | 0.015672 | 0.015672 | 0.015672 | 0.0 | 1.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.04 Other | | 0.06711 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 391069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391069 -2.7684464 -2.7684464 -3.3970957 0.046736718 -0.77832175 -9.459702 -2.7684464 0 391100 -2.7684921 -2.7684921 0.19611745 0.13100578 0.29206491 0.16528166 -2.7684921 0 391200 -2.7684953 -2.7684953 0.0070735998 -0.024200983 0.016336122 0.02908566 -2.7684953 0 391300 -2.7684954 -2.7684954 -0.0033323087 -0.020736976 -0.038679776 0.049419825 -2.7684954 0 391400 -2.7684954 -2.7684954 0.0044472577 0.025549925 -0.0098313317 -0.0023768196 -2.7684954 0 391500 -2.7684954 -2.7684954 0.0013011538 -0.0005018151 0.005164438 -0.00075916162 -2.7684954 0 391600 -2.7684954 -2.7684954 0.0017784708 0.0037534537 0.00095427872 0.00062768011 -2.7684954 0 391700 -2.7684954 -2.7684954 0.0011782223 0.00052457747 0.0017306567 0.0012794329 -2.7684954 0 391743 -2.7684954 -2.7684954 -5.3072723e-05 -6.6941645e-05 -7.3536126e-05 -1.87404e-05 -2.7684954 0 Loop time of 1.52454 on 1 procs for 674 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 = -2.76844644455 -2.7684953758 -2.7684953758 Force two-norm initial, final = 0.0136357 1.46484e-07 Force max component initial, final = 0.013109 1.01884e-07 Final line search alpha, max atom move = 1 1.01884e-07 Iterations, force evaluations = 674 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4448 | 1.4448 | 1.4448 | 0.0 | 94.77 Neigh | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.08 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 1.19 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.05 Other | | 0.0594 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 391743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391743 -2.768786 -2.768786 -1.0074218 -0.006997805 -0.1278129 -2.8874548 -2.768786 0 391800 -2.7687902 -2.7687902 -0.021836304 -0.0034371941 -0.14006003 0.077988309 -2.7687902 0 391900 -2.7687904 -2.7687904 0.0069941608 -0.0014806942 -0.00039378385 0.02285696 -2.7687904 0 392000 -2.7687904 -2.7687904 -0.0054283754 -0.010821678 -0.0028685768 -0.0025948714 -2.7687904 0 392100 -2.7687904 -2.7687904 -0.00036332974 -0.00091606852 0.00017039353 -0.00034431422 -2.7687904 0 392102 -2.7687904 -2.7687904 7.7439757e-07 7.3828685e-07 -4.8678544e-06 6.4527603e-06 -2.7687904 0 Loop time of 0.832886 on 1 procs for 359 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76878601465 -2.76879039285 -2.76879039285 Force two-norm initial, final = 0.00415261 1.38172e-07 Force max component initial, final = 0.00400038 3.39323e-08 Final line search alpha, max atom move = 0.5 1.69662e-08 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79234 | 0.79234 | 0.79234 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093627 | 0.0093627 | 0.0093627 | 0.0 | 1.12 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.04 Other | | 0.03075 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 392102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392102 -2.7683391 -2.7683391 1.798807 -0.083437232 0.64031427 4.839544 -2.7683391 0 392200 -2.7683508 -2.7683508 -0.27862391 -0.37511434 -0.33635814 -0.12439926 -2.7683508 0 392300 -2.768351 -2.768351 -0.0010421157 0.0042780523 0.011370118 -0.018774517 -2.768351 0 392400 -2.768351 -2.768351 0.0073996537 0.0040857644 0.0061750347 0.011938162 -2.768351 0 392500 -2.768351 -2.768351 0.0038558501 0.0043597397 0.003380509 0.0038273016 -2.768351 0 392600 -2.768351 -2.768351 -0.00062887834 -0.00017696006 0.00020129405 -0.001910969 -2.768351 0 392625 -2.768351 -2.768351 0.00051772755 0.00028982039 0.00042793703 0.00083542525 -2.768351 0 Loop time of 1.2298 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 = -2.76833914335 -2.76835103505 -2.76835103505 Force two-norm initial, final = 0.00701712 1.48702e-06 Force max component initial, final = 0.00670442 1.15733e-06 Final line search alpha, max atom move = 1 1.15733e-06 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014534 | 0.014534 | 0.014534 | 0.0 | 1.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.05 Other | | 0.04816 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 392625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392625 -2.7672409 -2.7672409 3.9766294 -0.999602 1.2233874 11.706103 -2.7672409 0 392700 -2.767306 -2.767306 0.4493764 0.58719299 0.13906484 0.62187138 -2.767306 0 392800 -2.7673066 -2.7673066 0.0098475382 0.062661401 -0.051811826 0.01869304 -2.7673066 0 392900 -2.7673067 -2.7673067 0.0071358254 0.023532245 0.00046208311 -0.0025868519 -2.7673067 0 393000 -2.7673067 -2.7673067 0.00092010934 0.017505944 0.0076332922 -0.022378908 -2.7673067 0 393100 -2.7673067 -2.7673067 -0.0013109749 -0.00086914502 -0.00035789848 -0.0027058812 -2.7673067 0 393200 -2.7673067 -2.7673067 -8.9510722e-06 -1.2584378e-05 -7.953459e-06 -6.3153795e-06 -2.7673067 0 393300 -2.7673067 -2.7673067 -9.1808715e-09 -1.0689076e-08 -1.9168285e-08 2.314747e-09 -2.7673067 0 393331 -2.7673067 -2.7673067 6.0675497e-12 3.3744794e-10 -4.2747629e-10 1.08231e-10 -2.7673067 0 Loop time of 1.8414 on 1 procs for 706 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76724088154 -2.76730671315 -2.76730671315 Force two-norm initial, final = 0.0169711 5.03024e-12 Force max component initial, final = 0.0162188 1.0781e-12 Final line search alpha, max atom move = 0.5 5.39049e-13 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7412 | 1.7412 | 1.7412 | 0.0 | 94.56 Neigh | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.09 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 1.08 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.04 Other | | 0.07776 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393331 -2.7657623 -2.7657623 5.547467 -1.3835614 1.6245975 16.401365 -2.7657623 0 393400 -2.7658817 -2.7658817 0.7907975 1.2789833 0.19419218 0.899217 -2.7658817 0 393500 -2.7658855 -2.7658855 0.16133507 0.30168478 0.03354649 0.14877394 -2.7658855 0 393600 -2.7658856 -2.7658856 -0.0053418894 -0.020681988 0.022271355 -0.017615035 -2.7658856 0 393700 -2.7658857 -2.7658857 0.0084681899 0.010426587 -0.0086464814 0.023624464 -2.7658857 0 393800 -2.7658857 -2.7658857 0.0061676885 0.0019661094 -0.022505863 0.039042819 -2.7658857 0 393900 -2.7658857 -2.7658857 0.00087243332 -0.0038951488 0.0007061961 0.0058062527 -2.7658857 0 394000 -2.7658857 -2.7658857 -0.00037101231 -0.0025873859 -0.0013865217 0.0028608706 -2.7658857 0 394100 -2.7658857 -2.7658857 -0.0016635049 0.001218395 -0.00024912533 -0.0059597844 -2.7658857 0 394200 -2.7658857 -2.7658857 -0.00017727695 1.8450422e-05 -0.00011108897 -0.00043919229 -2.7658857 0 394300 -2.7658857 -2.7658857 1.5513354e-06 7.0306626e-06 3.6790558e-06 -6.0557123e-06 -2.7658857 0 394400 -2.7658857 -2.7658857 -1.6552229e-08 -1.1061973e-08 3.0155797e-09 -4.1610293e-08 -2.7658857 0 394409 -2.7658857 -2.7658857 2.4966725e-08 -1.6499506e-08 2.6150341e-08 6.5249339e-08 -2.7658857 0 Loop time of 2.37961 on 1 procs for 1078 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 = -2.76576230517 -2.76588568303 -2.76588568303 Force two-norm initial, final = 0.0237559 1.04233e-10 Force max component initial, final = 0.02273 9.042e-11 Final line search alpha, max atom move = 1 9.042e-11 Iterations, force evaluations = 1078 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2542 | 2.2542 | 2.2542 | 0.0 | 94.73 Neigh | 0.0033932 | 0.0033932 | 0.0033932 | 0.0 | 0.14 Comm | 0.028316 | 0.028316 | 0.028316 | 0.0 | 1.19 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Other | | 0.09242 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 394409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394409 -2.7641711 -2.7641711 6.3865298 -1.1730854 1.7722054 18.560469 -2.7641711 0 394500 -2.7643224 -2.7643224 0.24488095 0.30632585 0.30033394 0.12798308 -2.7643224 0 394600 -2.764324 -2.764324 -0.11563803 -0.23738794 -0.1922428 0.082716652 -2.764324 0 394700 -2.7643242 -2.7643242 -0.0117301 -0.0092844517 -0.068044841 0.042138991 -2.7643242 0 394800 -2.7643242 -2.7643242 -0.0011483573 -0.0064477001 0.00094855889 0.0020540694 -2.7643242 0 394900 -2.7643242 -2.7643242 -0.001757306 -0.0015144494 -0.00048546681 -0.0032720017 -2.7643242 0 395000 -2.7643242 -2.7643242 -0.00066552936 -0.0014666686 -0.0014488653 0.00091894589 -2.7643242 0 395100 -2.7643242 -2.7643242 0.00084581033 0.00053228983 0.0005015803 0.0015035609 -2.7643242 0 395200 -2.7643242 -2.7643242 1.2229842e-05 1.3982748e-05 2.2105442e-05 6.0133722e-07 -2.7643242 0 395232 -2.7643242 -2.7643242 2.0964219e-06 6.1028151e-06 -3.0659802e-06 3.2524308e-06 -2.7643242 0 Loop time of 2.03164 on 1 procs for 823 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76417114712 -2.76432419 -2.76432419 Force two-norm initial, final = 0.0268248 1.70593e-08 Force max component initial, final = 0.0257315 8.46538e-09 Final line search alpha, max atom move = 0.5 4.23269e-09 Iterations, force evaluations = 823 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9176 | 1.9176 | 1.9176 | 0.0 | 94.39 Neigh | 0.003293 | 0.003293 | 0.003293 | 0.0 | 0.16 Comm | 0.022042 | 0.022042 | 0.022042 | 0.0 | 1.08 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.04 Other | | 0.08774 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 395232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395232 -2.7634244 -2.7634244 3.3081159 0.76212698 -0.6137975 9.7760183 -2.7634244 0 395300 -2.7634678 -2.7634678 -0.39465166 0.31822907 -1.0861982 -0.41598589 -2.7634678 0 395400 -2.7634683 -2.7634683 -0.014579931 -0.013914242 -0.017118563 -0.012706988 -2.7634683 0 395500 -2.7634684 -2.7634684 -0.01874765 -0.043377675 -0.0051245894 -0.0077406868 -2.7634684 0 395600 -2.7634684 -2.7634684 0.00037645573 0.00027976388 0.0002370161 0.0006125872 -2.7634684 0 395641 -2.7634684 -2.7634684 -0.00019643535 -0.00049972744 -0.00026210342 0.00017252479 -2.7634684 0 Loop time of 0.924537 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76342442219 -2.76346835366 -2.76346835366 Force two-norm initial, final = 0.0141012 9.58368e-07 Force max component initial, final = 0.013559 6.9326e-07 Final line search alpha, max atom move = 1 6.9326e-07 Iterations, force evaluations = 409 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.876 | 0.876 | 0.876 | 0.0 | 94.75 Neigh | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.17 Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 1.19 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.05 Other | | 0.03544 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 395641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395641 -2.7617553 -2.7617553 6.3239736 -1.5636021 1.3991485 19.136374 -2.7617553 0 395700 -2.7619101 -2.7619101 0.14470159 1.3855569 0.49323136 -1.4446834 -2.7619101 0 395800 -2.7619147 -2.7619147 0.056713654 -0.037515504 -0.14086973 0.34852619 -2.7619147 0 395900 -2.7619148 -2.7619148 0.0039438695 -0.002760746 -0.049203897 0.063796252 -2.7619148 0 396000 -2.7619148 -2.7619148 0.0010296846 0.024178832 0.0023042525 -0.02339403 -2.7619148 0 396100 -2.7619149 -2.7619149 0.015463985 0.015314813 0.002523441 0.0285537 -2.7619149 0 396200 -2.7619149 -2.7619149 0.00014641492 -0.00068865098 0.0006297616 0.00049813414 -2.7619149 0 396292 -2.7619149 -2.7619149 0.00014365543 -0.00022147109 0.0003378415 0.00031459588 -2.7619149 0 Loop time of 2.16144 on 1 procs for 651 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76175526086 -2.76191485626 -2.76191485626 Force two-norm initial, final = 0.0276265 8.05579e-07 Force max component initial, final = 0.0265476 4.68863e-07 Final line search alpha, max atom move = 1 4.68863e-07 Iterations, force evaluations = 651 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0439 | 2.0439 | 2.0439 | 0.0 | 94.56 Neigh | 0.0032706 | 0.0032706 | 0.0032706 | 0.0 | 0.15 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.03 Other | | 0.09517 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 396292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396292 -2.7603994 -2.7603994 5.675851 -1.6955747 1.3751888 17.347939 -2.7603994 0 396300 -2.7604878 -2.7604878 -3.4542487 -3.0079971 -4.9550716 -2.3996773 -2.7604878 0 396400 -2.7605276 -2.7605276 0.36784951 0.51297846 0.27632366 0.31424641 -2.7605276 0 396500 -2.7605289 -2.7605289 -0.18148458 -0.11079082 -0.29139415 -0.14226875 -2.7605289 0 396600 -2.7605291 -2.7605291 0.088597587 0.12837042 0.060793232 0.076629108 -2.7605291 0 396700 -2.7605291 -2.7605291 0.0072742631 0.025715877 -0.0035966799 -0.00029640781 -2.7605291 0 396800 -2.7605291 -2.7605291 0.0075022106 0.015319216 0.006266196 0.00092121979 -2.7605291 0 396900 -2.7605291 -2.7605291 0.0035223741 0.0044213837 0.00523145 0.00091428861 -2.7605291 0 397000 -2.7605291 -2.7605291 2.2662631e-05 1.4783724e-05 3.5058295e-05 1.8145872e-05 -2.7605291 0 397002 -2.7605291 -2.7605291 -3.495381e-05 -7.1367883e-05 -1.1960457e-05 -2.153309e-05 -2.7605291 0 Loop time of 1.74235 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 = -2.76039936849 -2.76052912629 -2.76052912629 Force two-norm initial, final = 0.0250801 1.20717e-07 Force max component initial, final = 0.0240777 9.91021e-08 Final line search alpha, max atom move = 0.5 4.9551e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6493 | 1.6493 | 1.6493 | 0.0 | 94.66 Neigh | 0.0034394 | 0.0034394 | 0.0034394 | 0.0 | 0.20 Comm | 0.020756 | 0.020756 | 0.020756 | 0.0 | 1.19 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.06798 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 397002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397002 -2.759253 -2.759253 5.2070625 -1.1813337 1.3172598 15.485261 -2.759253 0 397100 -2.7593514 -2.7593514 -0.23631989 -0.097876914 -0.64512131 0.034038539 -2.7593514 0 397200 -2.7593534 -2.7593534 -0.085696479 -0.053727932 0.12719901 -0.33056051 -2.7593534 0 397300 -2.7593535 -2.7593535 0.053466856 0.02644627 0.076464769 0.057489529 -2.7593535 0 397400 -2.7593535 -2.7593535 -0.055207867 -0.062006614 -0.061615368 -0.042001619 -2.7593535 0 397500 -2.7593536 -2.7593536 -0.0091228155 0.004525401 -0.01392478 -0.017969068 -2.7593536 0 397600 -2.7593536 -2.7593536 0.0012516969 0.0039604497 -0.00022648103 2.1122061e-05 -2.7593536 0 397700 -2.7593536 -2.7593536 0.0024582318 0.00095531203 0.004497135 0.0019222483 -2.7593536 0 397800 -2.7593536 -2.7593536 0.00053238246 -0.0002539797 -0.00013269221 0.0019838193 -2.7593536 0 397900 -2.7593536 -2.7593536 0.00015481672 0.0001077007 0.00052628928 -0.00016953983 -2.7593536 0 397947 -2.7593536 -2.7593536 -0.00015096982 -8.3386521e-05 -0.00029902666 -7.0496271e-05 -2.7593536 0 Loop time of 2.70139 on 1 procs for 945 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75925295374 -2.75935355603 -2.75935355603 Force two-norm initial, final = 0.0223183 5.47774e-07 Force max component initial, final = 0.0215012 4.15339e-07 Final line search alpha, max atom move = 1 4.15339e-07 Iterations, force evaluations = 945 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.493 | 2.493 | 2.493 | 0.0 | 92.28 Neigh | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.07 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 1.03 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.50 Other | | 0.1651 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397947 -2.7583305 -2.7583305 3.9446518 -1.2537963 0.83194013 12.255812 -2.7583305 0 398000 -2.7583953 -2.7583953 -0.31837335 0.080967607 -0.27638459 -0.75970306 -2.7583953 0 398100 -2.7583962 -2.7583962 -0.013307722 -0.024210365 2.9092858e-05 -0.015741894 -2.7583962 0 398200 -2.7583962 -2.7583962 -0.00099109413 0.00047163292 -0.0019855225 -0.0014593928 -2.7583962 0 398282 -2.7583962 -2.7583962 3.5072057e-05 0.00023964483 4.9472024e-05 -0.00018390068 -2.7583962 0 Loop time of 0.842209 on 1 procs for 335 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75833045751 -2.75839617725 -2.75839617725 Force two-norm initial, final = 0.017704 4.9664e-07 Force max component initial, final = 0.0170237 3.32988e-07 Final line search alpha, max atom move = 1 3.32988e-07 Iterations, force evaluations = 335 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79777 | 0.79777 | 0.79777 | 0.0 | 94.72 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.19 Comm | 0.009866 | 0.009866 | 0.009866 | 0.0 | 1.17 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.05 Other | | 0.03256 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398282 -2.7576136 -2.7576136 2.688079 -1.2822692 0.37351937 8.9729869 -2.7576136 0 398300 -2.7576494 -2.7576494 0.53621942 -0.44705808 1.7949653 0.26075109 -2.7576494 0 398400 -2.7576529 -2.7576529 0.0063015976 0.0120944 -0.054608151 0.061418544 -2.7576529 0 398500 -2.7576529 -2.7576529 0.0038740133 0.016083048 -0.0074351587 0.0029741508 -2.7576529 0 398600 -2.7576529 -2.7576529 -0.0031652717 -0.0006585 -0.0029054328 -0.0059318823 -2.7576529 0 398700 -2.7576529 -2.7576529 -0.00041120363 -0.00022736632 -0.00016130482 -0.00084493975 -2.7576529 0 398800 -2.7576529 -2.7576529 -3.830877e-06 -1.2069625e-06 -3.5665634e-06 -6.7191051e-06 -2.7576529 0 398806 -2.7576529 -2.7576529 -8.5672592e-06 2.1246319e-06 -1.916454e-06 -2.5909956e-05 -2.7576529 0 Loop time of 1.67615 on 1 procs for 524 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75761358487 -2.75765289258 -2.75765289258 Force two-norm initial, final = 0.013036 3.63432e-08 Force max component initial, final = 0.0124675 3.60005e-08 Final line search alpha, max atom move = 1 3.60005e-08 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.595 | 1.595 | 1.595 | 0.0 | 95.16 Neigh | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.12 Comm | 0.030849 | 0.030849 | 0.030849 | 0.0 | 1.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.03 Other | | 0.04765 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398806 -2.7571101 -2.7571101 1.7857433 -1.00106 0.17303076 6.185259 -2.7571101 0 398900 -2.7571284 -2.7571284 -0.10741061 -0.10981357 -0.16012759 -0.052290676 -2.7571284 0 399000 -2.7571286 -2.7571286 -0.041842999 -0.036606627 -0.043369751 -0.045552619 -2.7571286 0 399100 -2.7571287 -2.7571287 -0.036313912 -0.026906156 -0.017410376 -0.064625204 -2.7571287 0 399200 -2.7571287 -2.7571287 -0.0098632503 -0.0018839037 -0.017795473 -0.0099103744 -2.7571287 0 399300 -2.7571287 -2.7571287 0.00013901376 0.00042198999 -0.00011420234 0.00010925365 -2.7571287 0 399382 -2.7571287 -2.7571287 6.0183644e-05 5.8060289e-05 6.1277778e-05 6.1212865e-05 -2.7571287 0 Loop time of 1.29256 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 = -2.75711013113 -2.75712870959 -2.75712870959 Force two-norm initial, final = 0.00901639 1.64867e-07 Force max component initial, final = 0.0085962 8.51751e-08 Final line search alpha, max atom move = 1 8.51751e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2241 | 1.2241 | 1.2241 | 0.0 | 94.70 Neigh | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.08 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 1.21 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.05113 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 399382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399382 -2.756808 -2.756808 1.2737923 -0.43677377 0.25396788 4.0041827 -2.756808 0 399400 -2.7568143 -2.7568143 -0.57974989 -1.1977684 -0.076839566 -0.46464168 -2.7568143 0 399500 -2.7568153 -2.7568153 0.032423424 0.013731209 0.060877536 0.022661527 -2.7568153 0 399600 -2.7568153 -2.7568153 -0.0035297967 -0.0052368751 -0.0015589916 -0.0037935235 -2.7568153 0 399700 -2.7568153 -2.7568153 0.00059287285 0.0018787061 0.00087291581 -0.0009730034 -2.7568153 0 399800 -2.7568153 -2.7568153 -1.5690811e-05 0.0003609191 0.00030119674 -0.00070918828 -2.7568153 0 399867 -2.7568153 -2.7568153 7.7159496e-06 -2.2303641e-05 -5.2991393e-06 5.0750629e-05 -2.7568153 0 Loop time of 1.10052 on 1 procs for 485 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 = -2.75680802731 -2.75681532823 -2.75681532823 Force two-norm initial, final = 0.00578476 1.00015e-07 Force max component initial, final = 0.0055658 7.05432e-08 Final line search alpha, max atom move = 1 7.05432e-08 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.16 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.05 Other | | 0.04207 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399867 -2.7567073 -2.7567073 0.42904796 -0.13880432 0.079755998 1.3461922 -2.7567073 0 399900 -2.756708 -2.756708 -0.018356599 -0.07383894 0.0049492275 0.013819914 -2.756708 0 400000 -2.7567081 -2.7567081 -0.026917871 -0.030997418 0.023184317 -0.072940513 -2.7567081 0 400100 -2.7567081 -2.7567081 0.0041789173 0.0017727341 0.0093089188 0.001455099 -2.7567081 0 400200 -2.7567081 -2.7567081 7.3479201e-05 -0.00010956015 6.158118e-05 0.00026841657 -2.7567081 0 400203 -2.7567081 -2.7567081 0.00021971588 0.00015367106 0.00028089964 0.00022457694 -2.7567081 0 Loop time of 0.761188 on 1 procs for 336 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75670726487 -2.75670810389 -2.75670810389 Force two-norm initial, final = 0.00194312 5.59972e-07 Force max component initial, final = 0.0018714 3.90504e-07 Final line search alpha, max atom move = 1 3.90504e-07 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72295 | 0.72295 | 0.72295 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089631 | 0.0089631 | 0.0089631 | 0.0 | 1.18 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.04 Other | | 0.02886 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400203 -2.7568053 -2.7568053 -0.74638218 0.1424449 -0.60842109 -1.7731703 -2.7568053 0 400300 -2.7568064 -2.7568064 -0.0019302783 0.052338334 0.0040569325 -0.062186102 -2.7568064 0 400400 -2.7568064 -2.7568064 0.0017179307 0.00064404886 0.0024097782 0.0020999649 -2.7568064 0 400493 -2.7568064 -2.7568064 3.7496927e-05 3.456946e-05 8.519032e-05 -7.2689974e-06 -2.7568064 0 Loop time of 0.625203 on 1 procs for 290 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 = -2.75680526984 -2.75680639519 -2.75680639519 Force two-norm initial, final = 0.00265888 1.39013e-07 Force max component initial, final = 0.00246505 1.18427e-07 Final line search alpha, max atom move = 1 1.18427e-07 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5921 | 0.5921 | 0.5921 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074496 | 0.0074496 | 0.0074496 | 0.0 | 1.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.05 Other | | 0.02534 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400493 -2.7571064 -2.7571064 -1.1994993 0.43641304 -0.2582865 -3.7766244 -2.7571064 0 400500 -2.7571111 -2.7571111 0.22520104 0.33163104 0.057964002 0.28600808 -2.7571111 0 400600 -2.757113 -2.757113 0.036388617 0.060316799 -0.0052770589 0.054126111 -2.757113 0 400700 -2.7571132 -2.7571132 0.047462985 0.1047387 -0.001781099 0.039431352 -2.7571132 0 400800 -2.7571132 -2.7571132 0.021521343 -0.0065984507 0.04029764 0.03086484 -2.7571132 0 400900 -2.7571133 -2.7571133 -0.0092385736 -0.019673168 0.006362605 -0.014405158 -2.7571133 0 401000 -2.7571133 -2.7571133 -1.7726449e-06 -1.4173167e-05 -5.1687094e-05 6.0542327e-05 -2.7571133 0 401033 -2.7571133 -2.7571133 2.3574577e-06 -7.4693324e-06 1.8925056e-05 -4.3833503e-06 -2.7571133 0 Loop time of 1.29516 on 1 procs for 540 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75710643218 -2.75711325682 -2.75711325682 Force two-norm initial, final = 0.0054607 3.81434e-08 Force max component initial, final = 0.00524994 2.63055e-08 Final line search alpha, max atom move = 1 2.63055e-08 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 1.69 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.04 Other | | 0.04907 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401033 -2.7576104 -2.7576104 -1.9842521 0.69445179 -0.41867722 -6.228531 -2.7576104 0 401100 -2.757629 -2.757629 0.27709151 0.25007819 0.37425716 0.20693916 -2.757629 0 401200 -2.7576293 -2.7576293 -0.0089502309 -0.0089025796 -0.0042391819 -0.013708931 -2.7576293 0 401300 -2.7576293 -2.7576293 0.0024478652 -0.0037011175 0.00019292586 0.010851787 -2.7576293 0 401400 -2.7576293 -2.7576293 0.00025632334 0.00020117694 8.2229241e-05 0.00048556382 -2.7576293 0 401442 -2.7576293 -2.7576293 -0.00028677368 1.1894389e-05 -0.0001872376 -0.00068497784 -2.7576293 0 Loop time of 1.37549 on 1 procs for 409 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75761035895 -2.75762930624 -2.75762930624 Force two-norm initial, final = 0.00900225 1.0195e-06 Force max component initial, final = 0.00865748 9.52101e-07 Final line search alpha, max atom move = 1 9.52101e-07 Iterations, force evaluations = 409 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3116 | 1.3116 | 1.3116 | 0.0 | 95.35 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Comm | 0.026663 | 0.026663 | 0.026663 | 0.0 | 1.94 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.03 Other | | 0.03597 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 401442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401442 -2.7583212 -2.7583212 -2.7498476 0.92344677 -0.57663361 -8.5963559 -2.7583212 0 401500 -2.7583573 -2.7583573 0.095690777 0.17940522 0.14619837 -0.038531257 -2.7583573 0 401600 -2.758358 -2.758358 -0.0032305109 -0.00048370113 6.3242093e-05 -0.0092710738 -2.758358 0 401700 -2.7583581 -2.7583581 -0.0016538008 -0.0047113675 -0.0036830906 0.0034330558 -2.7583581 0 401797 -2.7583581 -2.7583581 5.2339618e-10 -1.817302e-07 2.1681631e-07 -3.3515912e-08 -2.7583581 0 Loop time of 1.32906 on 1 procs for 355 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75832120413 -2.75835805156 -2.75835805156 Force two-norm initial, final = 0.0124206 2.63963e-08 Force max component initial, final = 0.0119466 6.92015e-09 Final line search alpha, max atom move = 0.5 3.46007e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 95.52 Neigh | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Comm | 0.0098548 | 0.0098548 | 0.0098548 | 0.0 | 0.74 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.03 Other | | 0.04846 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401797 -2.7592465 -2.7592465 -3.1401428 1.5556819 -0.63948231 -10.336628 -2.7592465 0 401800 -2.7592545 -2.7592545 2.8029969 -5.6406763 1.9452237 12.104443 -2.7592545 0 401900 -2.7593018 -2.7593018 -0.53245942 -0.58701851 -0.64256985 -0.36778991 -2.7593018 0 402000 -2.7593032 -2.7593032 -0.0061479575 -0.14370319 0.072880558 0.052378759 -2.7593032 0 402100 -2.7593035 -2.7593035 0.075547512 0.11714762 0.085582236 0.023912683 -2.7593035 0 402200 -2.7593035 -2.7593035 -0.023028157 -0.013359866 0.01592174 -0.071646344 -2.7593035 0 402300 -2.7593035 -2.7593035 -0.0036739223 -0.0042268558 -0.0032784629 -0.0035164482 -2.7593035 0 402400 -2.7593035 -2.7593035 -0.00036358429 -0.0011705428 -0.00096981131 0.0010496012 -2.7593035 0 402500 -2.7593035 -2.7593035 -7.037636e-05 -0.00012703954 -0.0001271565 4.3066952e-05 -2.7593035 0 402537 -2.7593035 -2.7593035 0.00012119539 0.00013284604 0.00010321879 0.00012752136 -2.7593035 0 Loop time of 2.59012 on 1 procs for 740 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75924648112 -2.75930354502 -2.75930354502 Force two-norm initial, final = 0.0150426 3.144e-07 Force max component initial, final = 0.0143617 1.84515e-07 Final line search alpha, max atom move = 1 1.84515e-07 Iterations, force evaluations = 740 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4495 | 2.4495 | 2.4495 | 0.0 | 94.57 Neigh | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Comm | 0.040855 | 0.040855 | 0.040855 | 0.0 | 1.58 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.03 Other | | 0.09788 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402537 -2.7603815 -2.7603815 -4.18677 1.2369213 -0.87990145 -12.91733 -2.7603815 0 402600 -2.760467 -2.760467 -0.98089369 -1.3346026 -0.6191936 -0.98888481 -2.760467 0 402700 -2.7604684 -2.7604684 0.079212112 0.070580785 0.065734149 0.1013214 -2.7604684 0 402800 -2.7604684 -2.7604684 -0.024505051 -0.024995797 -0.023170931 -0.025348425 -2.7604684 0 402900 -2.7604684 -2.7604684 0.0026049361 0.0017361182 0.001550609 0.0045280811 -2.7604684 0 403000 -2.7604684 -2.7604684 0.0002419387 0.0029452798 0.0021728187 -0.0043922824 -2.7604684 0 403072 -2.7604684 -2.7604684 0.0006581997 0.00074210658 0.00071533149 0.00051716102 -2.7604684 0 Loop time of 1.4351 on 1 procs for 535 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 = -2.76038147272 -2.76046840174 -2.76046840174 Force two-norm initial, final = 0.0186487 1.79293e-06 Force max component initial, final = 0.0179424 1.03037e-06 Final line search alpha, max atom move = 1 1.03037e-06 Iterations, force evaluations = 535 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 95.07 Neigh | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 1.11 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.04 Other | | 0.05342 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 403072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403072 -2.76172 -2.76172 -4.8017755 1.4373166 -1.1550672 -14.687576 -2.76172 0 403100 -2.7618205 -2.7618205 -1.4152458 -0.53123617 -2.0811884 -1.6333129 -2.7618205 0 403200 -2.7618337 -2.7618337 0.07530824 0.21479481 0.52799176 -0.51686185 -2.7618337 0 403300 -2.761835 -2.761835 0.055156704 0.095156973 0.14597533 -0.075662192 -2.761835 0 403400 -2.761835 -2.761835 0.042216963 0.053748635 0.073057468 -0.00015521418 -2.761835 0 403500 -2.761835 -2.761835 -0.0022356124 -0.0016157547 -0.00127238 -0.0038187024 -2.761835 0 403600 -2.761835 -2.761835 0.00051998159 0.0006562699 0.00031023731 0.00059343758 -2.761835 0 403700 -2.761835 -2.761835 -1.9139799e-05 -2.7748662e-05 -1.6197149e-05 -1.3473585e-05 -2.761835 0 403733 -2.761835 -2.761835 5.5629363e-06 7.0171703e-06 4.6895384e-06 4.9821003e-06 -2.761835 0 Loop time of 2.24685 on 1 procs for 661 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76172002887 -2.76183502367 -2.76183502367 Force two-norm initial, final = 0.0212293 1.36669e-08 Force max component initial, final = 0.0203939 9.73868e-09 Final line search alpha, max atom move = 1 9.73868e-09 Iterations, force evaluations = 661 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.088 | 2.088 | 2.088 | 0.0 | 92.93 Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.10 Comm | 0.041712 | 0.041712 | 0.041712 | 0.0 | 1.86 Output | 0.012434 | 0.012434 | 0.012434 | 0.0 | 0.55 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.03 Other | | 0.1018 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403733 -2.7632398 -2.7632398 -5.6413789 0.72191569 -1.1425102 -16.503542 -2.7632398 0 403800 -2.7633818 -2.7633818 -1.4366803 -0.85720458 -1.8911861 -1.5616502 -2.7633818 0 403900 -2.7633833 -2.7633833 -0.03972868 -0.0047344626 -0.050464217 -0.06398736 -2.7633833 0 404000 -2.7633833 -2.7633833 -0.0011446524 0.012722032 -0.0037989131 -0.012357076 -2.7633833 0 404100 -2.7633833 -2.7633833 -0.0024945472 -0.0026732014 0.00053724358 -0.0053476837 -2.7633833 0 404190 -2.7633833 -2.7633833 -3.7124302e-05 0.00019162732 2.5111084e-06 -0.00030551133 -2.7633833 0 Loop time of 1.12471 on 1 procs for 457 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76323977251 -2.76338331913 -2.76338331913 Force two-norm initial, final = 0.0237248 5.05754e-07 Force max component initial, final = 0.0229061 4.24047e-07 Final line search alpha, max atom move = 1 4.24047e-07 Iterations, force evaluations = 457 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 95.40 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.07 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 1.06 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.04 Other | | 0.03847 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404190 -2.7648633 -2.7648633 -5.6756833 0.68286683 -1.1657998 -16.544117 -2.7648633 0 404200 -2.7649858 -2.7649858 -2.1551404 -5.2010388 0.082423262 -1.3468058 -2.7649858 0 404300 -2.7650142 -2.7650142 -0.12693593 0.085699512 -0.3834043 -0.083103 -2.7650142 0 404400 -2.7650142 -2.7650142 -0.050009008 -0.094179086 0.0093149274 -0.065162864 -2.7650142 0 404500 -2.7650142 -2.7650142 0.0026007362 -0.0045931327 0.0048885802 0.0075067612 -2.7650142 0 404600 -2.7650142 -2.7650142 2.0325149e-05 -6.2393006e-05 -5.9441536e-05 0.00018280999 -2.7650142 0 404607 -2.7650142 -2.7650142 9.8630506e-05 3.2569909e-06 1.6653855e-05 0.00027598067 -2.7650142 0 Loop time of 1.22764 on 1 procs for 417 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76486326688 -2.76501423984 -2.76501423984 Force two-norm initial, final = 0.023826 4.28296e-07 Force max component initial, final = 0.0229518 3.82888e-07 Final line search alpha, max atom move = 1 3.82888e-07 Iterations, force evaluations = 417 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 94.81 Neigh | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.07 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 0.89 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.04 Other | | 0.05153 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 404607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404607 -2.7664464 -2.7664464 -4.9023081 1.4565636 -1.0577633 -15.105725 -2.7664464 0 404700 -2.7665793 -2.7665793 -0.33071154 -0.53211229 -0.14517807 -0.31484425 -2.7665793 0 404800 -2.7665818 -2.7665818 0.039042054 0.023807285 0.054925863 0.038393013 -2.7665818 0 404900 -2.7665818 -2.7665818 0.0050691716 0.012333517 0.0009361343 0.0019378638 -2.7665818 0 404963 -2.7665818 -2.7665818 -1.0594864e-05 -1.438471e-05 -1.2566782e-05 -4.8331008e-06 -2.7665818 0 Loop time of 1.52561 on 1 procs for 356 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76644635416 -2.76658182042 -2.76658182042 Force two-norm initial, final = 0.0218758 3.33092e-07 Force max component initial, final = 0.0209468 6.7142e-08 Final line search alpha, max atom move = 0.5 3.3571e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 93.29 Neigh | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 0.13 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 1.50 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.03 Other | | 0.07705 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404963 -2.767807 -2.767807 -4.0505492 1.0869881 -0.81041131 -12.428224 -2.767807 0 405000 -2.7678886 -2.7678886 0.21933022 2.0455846 -0.083396266 -1.3041976 -2.7678886 0 405100 -2.767895 -2.767895 0.0899081 0.47790491 -0.18150936 -0.026671251 -2.767895 0 405200 -2.7678959 -2.7678959 -0.010564599 0.024518419 -0.10892707 0.052714855 -2.7678959 0 405300 -2.7678959 -2.7678959 -0.035586997 -0.068437289 -0.026376122 -0.011947579 -2.7678959 0 405400 -2.7678959 -2.7678959 0.00522165 0.034576827 -0.013702967 -0.0052089098 -2.7678959 0 405500 -2.7678959 -2.7678959 0.0033749538 0.0065695768 0.0035764535 -2.1169058e-05 -2.7678959 0 405600 -2.7678959 -2.7678959 0.0053823216 0.0063416871 0.012552194 -0.0027469169 -2.7678959 0 405700 -2.7678959 -2.7678959 -0.0046646409 -0.00019704271 -0.0059442125 -0.0078526674 -2.7678959 0 405800 -2.7678959 -2.7678959 9.3329552e-05 8.6860915e-05 -0.00024620118 0.00043932892 -2.7678959 0 405856 -2.7678959 -2.7678959 -3.3232993e-07 1.4320701e-05 8.8718871e-06 -2.4189578e-05 -2.7678959 0 Loop time of 2.24396 on 1 procs for 893 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76780696016 -2.7678959326 -2.7678959326 Force two-norm initial, final = 0.0179897 4.11808e-08 Force max component initial, final = 0.0172264 3.35312e-08 Final line search alpha, max atom move = 1 3.35312e-08 Iterations, force evaluations = 893 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1379 | 2.1379 | 2.1379 | 0.0 | 95.27 Neigh | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 1.09 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.04 Other | | 0.07969 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 405856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405856 -2.7686586 -2.7686586 -2.8798728 -0.38152369 -0.38127641 -7.8768183 -2.7686586 0 405900 -2.7686907 -2.7686907 -1.0123082 -1.3264197 -0.87000258 -0.84050234 -2.7686907 0 406000 -2.7686922 -2.7686922 0.06597128 0.22281021 0.065127175 -0.090023542 -2.7686922 0 406100 -2.7686923 -2.7686923 0.010078603 0.014467307 -0.014241186 0.030009688 -2.7686923 0 406200 -2.7686923 -2.7686923 -0.012786939 -0.012290439 -0.012058895 -0.014011482 -2.7686923 0 406300 -2.7686923 -2.7686923 -0.0016184399 -0.00073487898 -0.0026132853 -0.0015071555 -2.7686923 0 406400 -2.7686923 -2.7686923 0.0012227783 0.0020028356 0.00062829008 0.0010372093 -2.7686923 0 406500 -2.7686923 -2.7686923 -3.718181e-05 -0.00014188058 -2.5649274e-05 5.5984422e-05 -2.7686923 0 406559 -2.7686923 -2.7686923 -1.6693928e-06 -1.4281939e-06 -2.088998e-06 -1.4909866e-06 -2.7686923 0 Loop time of 1.563 on 1 procs for 703 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76865862822 -2.76869227406 -2.76869227406 Force two-norm initial, final = 0.0113441 1.02384e-08 Force max component initial, final = 0.0109145 2.8941e-09 Final line search alpha, max atom move = 0.5 1.44705e-09 Iterations, force evaluations = 703 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4865 | 1.4865 | 1.4865 | 0.0 | 95.10 Neigh | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 1.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.05723 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406559 -2.7687779 -2.7687779 -0.29186321 -0.45889375 0.34465275 -0.76134862 -2.7687779 0 406600 -2.7687782 -2.7687782 -0.013204313 -0.0039919675 -0.027333581 -0.0082873903 -2.7687782 0 406700 -2.7687782 -2.7687782 -0.00012938699 -0.002275913 -0.0076312528 0.0095190049 -2.7687782 0 406800 -2.7687782 -2.7687782 -3.8680161e-05 -0.0018126328 -0.00018181279 0.0018784051 -2.7687782 0 406900 -2.7687782 -2.7687782 0.00076905718 3.9306312e-05 0.0012055336 0.0010623316 -2.7687782 0 406944 -2.7687782 -2.7687782 -7.405122e-05 -1.7291719e-05 -4.824499e-05 -0.00015661695 -2.7687782 0 Loop time of 0.855756 on 1 procs for 385 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76877792481 -2.76877822466 -2.76877822466 Force two-norm initial, final = 0.00135131 2.91997e-07 Force max component initial, final = 0.00105475 2.16974e-07 Final line search alpha, max atom move = 1 2.16974e-07 Iterations, force evaluations = 385 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81489 | 0.81489 | 0.81489 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095952 | 0.0095952 | 0.0095952 | 0.0 | 1.12 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Other | | 0.03082 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406944 -2.7681325 -2.7681325 2.4879223 -0.54765963 1.1078444 6.9035821 -2.7681325 0 407000 -2.7681552 -2.7681552 -0.055149143 0.015107149 0.054979884 -0.23553446 -2.7681552 0 407100 -2.7681563 -2.7681563 -0.024293015 -0.12904767 -0.090720344 0.14688897 -2.7681563 0 407200 -2.7681563 -2.7681563 0.0057403309 0.0094547725 0.0059123544 0.0018538657 -2.7681563 0 407300 -2.7681563 -2.7681563 0.00035093681 0.0050383366 0.0065872294 -0.010572755 -2.7681563 0 407400 -2.7681563 -2.7681563 0.0034224875 0.0040988963 0.0018440888 0.0043244774 -2.7681563 0 407500 -2.7681563 -2.7681563 0.00097831442 0.00082796645 0.0043480793 -0.0022411025 -2.7681563 0 407600 -2.7681563 -2.7681563 -0.00032269149 -4.8891044e-05 -0.00032242917 -0.00059675426 -2.7681563 0 407651 -2.7681563 -2.7681563 -2.7270113e-07 3.0647475e-06 -3.7137279e-06 -1.6912303e-07 -2.7681563 0 Loop time of 1.4764 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 = -2.76813247875 -2.76815632112 -2.76815632112 Force two-norm initial, final = 0.0100736 5.02745e-08 Force max component initial, final = 0.00956386 9.56232e-09 Final line search alpha, max atom move = 0.5 4.78116e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 94.78 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.05 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 1.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.05769 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 407651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407651 -2.7669141 -2.7669141 4.4406869 -1.386859 1.6090852 13.099834 -2.7669141 0 407700 -2.7669937 -2.7669937 0.063615884 0.00089695123 -0.13954143 0.32949213 -2.7669937 0 407800 -2.766995 -2.766995 -0.059269213 0.0425278 -0.1578947 -0.062440735 -2.766995 0 407900 -2.7669953 -2.7669953 -0.01763155 0.16224713 -0.01928562 -0.19585616 -2.7669953 0 408000 -2.7669954 -2.7669954 0.020266322 0.028744591 0.064206824 -0.03215245 -2.7669954 0 408100 -2.7669955 -2.7669955 0.0010775467 0.0041204502 0.0013300614 -0.0022178716 -2.7669955 0 408200 -2.7669955 -2.7669955 9.5521795e-05 5.2012119e-05 -0.00067070517 0.00090525843 -2.7669955 0 408300 -2.7669955 -2.7669955 -0.00071152699 -0.00038914741 -0.00051821844 -0.0012272151 -2.7669955 0 408358 -2.7669955 -2.7669955 -2.2710869e-08 -1.4800731e-07 8.5594874e-08 -5.7201733e-09 -2.7669955 0 Loop time of 1.43629 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 = -2.76691410159 -2.76699550241 -2.76699550241 Force two-norm initial, final = 0.0190601 1.70113e-08 Force max component initial, final = 0.0181507 3.72583e-09 Final line search alpha, max atom move = 0.5 1.86291e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3601 | 1.3601 | 1.3601 | 0.0 | 94.69 Neigh | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.11 Comm | 0.017619 | 0.017619 | 0.017619 | 0.0 | 1.23 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.0562 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 408358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408358 -2.7654101 -2.7654101 5.6987524 -1.6765139 1.8936296 16.879142 -2.7654101 0 408400 -2.7655344 -2.7655344 0.42554321 0.37356449 0.54910879 0.35395634 -2.7655344 0 408500 -2.7655396 -2.7655396 -0.13175515 -0.19330167 -0.0097366182 -0.19222715 -2.7655396 0 408600 -2.7655397 -2.7655397 0.029197948 0.10650285 -0.0014057311 -0.01750328 -2.7655397 0 408700 -2.7655397 -2.7655397 0.0047046251 -0.0034424638 0.0046194944 0.012936845 -2.7655397 0 408800 -2.7655397 -2.7655397 4.3487635e-05 0.00036241594 -5.6616318e-05 -0.00017533672 -2.7655397 0 408900 -2.7655397 -2.7655397 0.00015792821 0.00015107637 0.00021565519 0.00010705307 -2.7655397 0 409000 -2.7655397 -2.7655397 1.6847422e-05 2.219535e-05 1.3770439e-05 1.4576476e-05 -2.7655397 0 409100 -2.7655397 -2.7655397 7.3572065e-06 5.0877984e-06 -2.9656926e-06 1.9949514e-05 -2.7655397 0 409156 -2.7655397 -2.7655397 9.2617302e-07 1.8833851e-06 1.0304681e-06 -1.3533417e-07 -2.7655397 0 Loop time of 1.89613 on 1 procs for 798 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76541005856 -2.76553968532 -2.76553968532 Force two-norm initial, final = 0.024507 3.80291e-09 Force max component initial, final = 0.023394 2.61166e-09 Final line search alpha, max atom move = 1 2.61166e-09 Iterations, force evaluations = 798 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7947 | 1.7947 | 1.7947 | 0.0 | 94.65 Neigh | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.12 Comm | 0.019839 | 0.019839 | 0.019839 | 0.0 | 1.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.04 Other | | 0.0783 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 409156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409156 -2.7638642 -2.7638642 6.2658601 -1.3765035 1.9343724 18.239711 -2.7638642 0 409200 -2.7640069 -2.7640069 -0.11698484 -0.318461 -0.027900119 -0.0045934001 -2.7640069 0 409300 -2.7640113 -2.7640113 0.092722937 0.12439383 0.066712594 0.087062386 -2.7640113 0 409400 -2.7640115 -2.7640115 -0.017722174 -0.017754766 0.00053869211 -0.035950447 -2.7640115 0 409500 -2.7640115 -2.7640115 -0.0033298469 -0.012747182 -0.00027723439 0.0030348759 -2.7640115 0 409600 -2.7640115 -2.7640115 -0.0018217255 -0.00061939407 -0.0019477638 -0.0028980187 -2.7640115 0 409700 -2.7640115 -2.7640115 0.00040334452 0.00096760523 0.00020023504 4.2193288e-05 -2.7640115 0 409800 -2.7640115 -2.7640115 3.5717826e-05 4.1100654e-05 -9.5949855e-05 0.00016200268 -2.7640115 0 409900 -2.7640115 -2.7640115 -2.3209617e-06 -5.1191376e-06 4.1669916e-06 -6.0107391e-06 -2.7640115 0 409908 -2.7640115 -2.7640115 -5.0431584e-06 -6.8219835e-06 -3.3181888e-06 -4.989303e-06 -2.7640115 0 Loop time of 1.83034 on 1 procs for 752 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76386416334 -2.76401150142 -2.76401150142 Force two-norm initial, final = 0.0264049 1.30465e-08 Force max component initial, final = 0.0252891 9.46358e-09 Final line search alpha, max atom move = 1 9.46358e-09 Iterations, force evaluations = 752 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7418 | 1.7418 | 1.7418 | 0.0 | 95.16 Neigh | 0.0041616 | 0.0041616 | 0.0041616 | 0.0 | 0.23 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 1.11 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.04 Other | | 0.06325 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 409908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409908 -2.7624189 -2.7624189 6.0312064 -1.8091738 2.2233047 17.679488 -2.7624189 0 410000 -2.7625529 -2.7625529 0.72762566 0.40595167 0.62054472 1.1563806 -2.7625529 0 410100 -2.7625555 -2.7625555 0.087344699 0.13536723 0.019735771 0.1069311 -2.7625555 0 410200 -2.7625556 -2.7625556 -0.039595013 -0.069409998 0.00029724025 -0.049672281 -2.7625556 0 410300 -2.7625556 -2.7625556 0.0028207424 0.0029449819 -0.0067714134 0.012288659 -2.7625556 0 410400 -2.7625556 -2.7625556 -0.0049794829 -0.0089210583 -0.0056552846 -0.00036210587 -2.7625556 0 410500 -2.7625556 -2.7625556 -0.0040064246 -0.0045943806 0.00032939329 -0.0077542864 -2.7625556 0 410600 -2.7625556 -2.7625556 0.0006482433 0.0025063571 0.0004666469 -0.0010282741 -2.7625556 0 410700 -2.7625556 -2.7625556 7.767446e-05 6.814547e-05 6.4407118e-05 0.00010047079 -2.7625556 0 410711 -2.7625556 -2.7625556 0.00014004019 0.00047503755 9.62241e-05 -0.00015114106 -2.7625556 0 Loop time of 1.77289 on 1 procs for 803 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76241888319 -2.76255562188 -2.76255562188 Force two-norm initial, final = 0.0256934 7.10388e-07 Force max component initial, final = 0.0245226 6.5925e-07 Final line search alpha, max atom move = 1 6.5925e-07 Iterations, force evaluations = 803 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 94.99 Neigh | 0.0030568 | 0.0030568 | 0.0030568 | 0.0 | 0.17 Comm | 0.020315 | 0.020315 | 0.020315 | 0.0 | 1.15 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.04 Other | | 0.06462 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 410711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410711 -2.7611451 -2.7611451 5.244986 -1.8425502 1.6791915 15.898317 -2.7611451 0 410800 -2.7612532 -2.7612532 0.61999365 0.51127668 0.68415399 0.66455028 -2.7612532 0 410900 -2.7612551 -2.7612551 -0.18443458 -0.2393978 -0.10542676 -0.20847918 -2.7612551 0 411000 -2.7612552 -2.7612552 0.029259871 0.053651085 -0.010418319 0.044546848 -2.7612552 0 411100 -2.7612552 -2.7612552 0.01277247 0.0064503501 0.0048265623 0.027040498 -2.7612552 0 411200 -2.7612553 -2.7612553 0.0010692897 0.0039335007 -0.0015183902 0.00079275854 -2.7612553 0 411271 -2.7612553 -2.7612553 6.28934e-05 8.7040461e-05 2.7572437e-05 7.4067301e-05 -2.7612553 0 Loop time of 1.29267 on 1 procs for 560 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 = -2.76114506589 -2.76125525525 -2.76125525525 Force two-norm initial, final = 0.023079 1.95685e-07 Force max component initial, final = 0.0220612 1.20836e-07 Final line search alpha, max atom move = 1 1.20836e-07 Iterations, force evaluations = 560 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2269 | 1.2269 | 1.2269 | 0.0 | 94.91 Neigh | 0.0030482 | 0.0030482 | 0.0030482 | 0.0 | 0.24 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 1.15 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.04 Other | | 0.04729 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 411271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411271 -2.760079 -2.760079 4.4365945 -1.5271235 1.2757978 13.561109 -2.760079 0 411300 -2.7601564 -2.7601564 -0.12925021 -0.3824774 -0.45540029 0.45012705 -2.7601564 0 411400 -2.7601618 -2.7601618 0.046686098 0.0026420253 0.0081563763 0.12925989 -2.7601618 0 411500 -2.760162 -2.760162 -0.042353134 -0.053811231 -0.071467738 -0.0017804318 -2.760162 0 411600 -2.760162 -2.760162 -0.0034840326 7.1997573e-05 0.0015648725 -0.012088968 -2.760162 0 411698 -2.760162 -2.760162 0.00028547944 0.00028344083 -4.6439849e-05 0.00061943735 -2.760162 0 Loop time of 0.866047 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76007903851 -2.76016202159 -2.76016202159 Force two-norm initial, final = 0.0196526 1.19366e-06 Force max component initial, final = 0.018825 8.59883e-07 Final line search alpha, max atom move = 1 8.59883e-07 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81943 | 0.81943 | 0.81943 | 0.0 | 94.62 Neigh | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.18 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 1.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.04 Other | | 0.03386 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411698 -2.7592448 -2.7592448 3.5210762 -1.2483205 0.97862421 10.832925 -2.7592448 0 411700 -2.7592481 -2.7592481 0.29793158 1.4069866 1.079896 -1.5930879 -2.7592481 0 411800 -2.7592968 -2.7592968 -0.0034067498 -0.0035763674 -0.021130997 0.014487114 -2.7592968 0 411900 -2.7592969 -2.7592969 0.039541072 0.0079804121 0.033427804 0.077214999 -2.7592969 0 412000 -2.7592969 -2.7592969 0.001692641 0.0017945485 0.0024168934 0.00086648111 -2.7592969 0 412100 -2.7592969 -2.7592969 0.00031189531 0.00050704572 0.00036019417 6.844605e-05 -2.7592969 0 412200 -2.7592969 -2.7592969 2.2333654e-05 4.6178718e-05 1.8549368e-05 2.2728755e-06 -2.7592969 0 412300 -2.7592969 -2.7592969 1.0321686e-08 9.701014e-09 1.2185283e-08 9.0787622e-09 -2.7592969 0 412400 -2.7592969 -2.7592969 1.3183777e-09 1.2347264e-09 1.0157706e-09 1.7046361e-09 -2.7592969 0 412500 -2.7592969 -2.7592969 3.022227e-10 6.3206765e-11 3.9139327e-11 8.0432202e-10 -2.7592969 0 412558 -2.7592969 -2.7592969 1.1512238e-10 3.2062003e-11 5.3310639e-11 2.5999449e-10 -2.7592969 0 Loop time of 1.95385 on 1 procs for 860 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 = -2.75924476424 -2.75929686759 -2.75929686759 Force two-norm initial, final = 0.015697 3.90276e-13 Force max component initial, final = 0.0150435 3.61046e-13 Final line search alpha, max atom move = 1 3.61046e-13 Iterations, force evaluations = 860 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8448 | 1.8448 | 1.8448 | 0.0 | 94.42 Neigh | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.10 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 1.13 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.08396 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412558 -2.7586167 -2.7586167 2.6277281 -0.94951352 0.72110005 8.1115977 -2.7586167 0 412600 -2.7586447 -2.7586447 0.048212562 -0.089017108 -0.032341987 0.26599678 -2.7586447 0 412700 -2.7586462 -2.7586462 -0.092292291 -0.10588787 -0.15059029 -0.020398713 -2.7586462 0 412800 -2.7586462 -2.7586462 -0.036708893 -0.02474415 -0.043972255 -0.041410272 -2.7586462 0 412900 -2.7586462 -2.7586462 -0.0079781091 -0.012157972 0.0064895524 -0.018265908 -2.7586462 0 413000 -2.7586462 -2.7586462 0.00034361424 0.00051904807 0.00050540588 6.3887671e-06 -2.7586462 0 413100 -2.7586462 -2.7586462 0.00015500209 0.0004059014 0.00016373102 -0.00010462615 -2.7586462 0 413103 -2.7586462 -2.7586462 -3.8581149e-06 -9.243044e-06 1.8365261e-05 -2.0696562e-05 -2.7586462 0 Loop time of 1.12446 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75861668606 -2.75864622261 -2.75864622261 Force two-norm initial, final = 0.0117523 6.54948e-08 Force max component initial, final = 0.0112674 2.87485e-08 Final line search alpha, max atom move = 1 2.87485e-08 Iterations, force evaluations = 545 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 94.63 Neigh | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 0.17 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 1.22 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.04405 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413103 -2.7582046 -2.7582046 1.374539 -0.89609703 0.1847981 4.834916 -2.7582046 0 413200 -2.7582163 -2.7582163 -0.026008368 -0.2548876 0.20553306 -0.028670565 -2.7582163 0 413300 -2.7582164 -2.7582164 -0.0017954331 0.0025857935 -0.0055055682 -0.0024665247 -2.7582164 0 413400 -2.7582164 -2.7582164 0.0095531863 0.0043209615 0.014385024 0.0099535728 -2.7582164 0 413458 -2.7582164 -2.7582164 0.00015057658 -0.00039986543 0.00012639695 0.00072519822 -2.7582164 0 Loop time of 0.705601 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75820460947 -2.75821638565 -2.75821638565 Force two-norm initial, final = 0.00708551 1.17346e-06 Force max component initial, final = 0.00671734 1.00753e-06 Final line search alpha, max atom move = 1 1.00753e-06 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66871 | 0.66871 | 0.66871 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087359 | 0.0087359 | 0.0087359 | 0.0 | 1.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.05 Other | | 0.02774 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413458 -2.7579985 -2.7579985 0.85972079 -0.31071209 0.22262601 2.6672484 -2.7579985 0 413500 -2.7580017 -2.7580017 0.18471374 0.16600308 0.16589177 0.22224638 -2.7580017 0 413600 -2.7580018 -2.7580018 -0.0088381942 -0.00912359 -0.0085302143 -0.0088607783 -2.7580018 0 413700 -2.7580018 -2.7580018 0.0012632656 0.002180427 0.0022668905 -0.00065752078 -2.7580018 0 413778 -2.7580018 -2.7580018 0.00012676362 8.4139618e-05 9.7220643e-05 0.0001989306 -2.7580018 0 Loop time of 0.930281 on 1 procs for 320 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7579984826 -2.7580017753 -2.7580017753 Force two-norm initial, final = 0.00386239 3.78155e-07 Force max component initial, final = 0.00370614 2.76414e-07 Final line search alpha, max atom move = 1 2.76414e-07 Iterations, force evaluations = 320 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86719 | 0.86719 | 0.86719 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 2.46 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.04 Other | | 0.03986 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413778 -2.7579986 -2.7579986 0.011081226 0.010666064 -0.0051357936 0.027713408 -2.7579986 0 413800 -2.7579986 -2.7579986 -0.00088693102 0.0028393207 -0.0036886909 -0.0018114228 -2.7579986 0 413900 -2.7579986 -2.7579986 0.00010451824 0.00081876634 0.00033915374 -0.00084436536 -2.7579986 0 414000 -2.7579986 -2.7579986 -3.7649758e-05 -7.4781968e-05 0.00020192486 -0.00024009217 -2.7579986 0 414020 -2.7579986 -2.7579986 9.2630452e-05 5.7343115e-05 1.6645104e-05 0.00020390314 -2.7579986 0 Loop time of 0.933747 on 1 procs for 242 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75799855354 -2.75799855393 -2.75799855393 Force two-norm initial, final = 4.31677e-05 3.10568e-07 Force max component initial, final = 3.85105e-05 2.83343e-07 Final line search alpha, max atom move = 1 2.83343e-07 Iterations, force evaluations = 242 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87088 | 0.87088 | 0.87088 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063157 | 0.0063157 | 0.0063157 | 0.0 | 0.68 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.03 Other | | 0.05624 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 414020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414020 -2.7582036 -2.7582036 -0.81538772 0.32098737 -0.22589944 -2.5412511 -2.7582036 0 414100 -2.7582066 -2.7582066 -0.010913657 0.0073384413 -0.023965832 -0.01611358 -2.7582066 0 414200 -2.7582067 -2.7582067 0.0042333677 0.00555292 0.0030844318 0.0040627512 -2.7582067 0 414300 -2.7582067 -2.7582067 -0.00036057116 -0.00020552847 -0.0010805923 0.00020440733 -2.7582067 0 414379 -2.7582067 -2.7582067 -2.2931721e-06 0.00019732367 -0.0001464211 -5.7782091e-05 -2.7582067 0 Loop time of 0.739338 on 1 procs for 359 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 = -2.75820356591 -2.75820665937 -2.75820665937 Force two-norm initial, final = 0.0036852 6.59682e-07 Force max component initial, final = 0.00353132 2.7418e-07 Final line search alpha, max atom move = 1 2.7418e-07 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70094 | 0.70094 | 0.70094 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090249 | 0.0090249 | 0.0090249 | 0.0 | 1.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.05 Other | | 0.02894 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 414379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414379 -2.7586151 -2.7586151 -1.6201643 0.61464138 -0.44212597 -5.0330084 -2.7586151 0 414400 -2.7586264 -2.7586264 0.084749403 0.0223461 0.27935335 -0.047451243 -2.7586264 0 414500 -2.7586274 -2.7586274 0.0026165391 -0.00014669092 0.0047734422 0.0032228661 -2.7586274 0 414600 -2.7586274 -2.7586274 0.0012208288 0.00040094244 0.00037101945 0.0028905246 -2.7586274 0 414696 -2.7586274 -2.7586274 1.714373e-05 3.3466894e-05 2.0473209e-05 -2.5089145e-06 -2.7586274 0 Loop time of 0.673865 on 1 procs for 317 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 = -2.75861507033 -2.75862744329 -2.75862744329 Force two-norm initial, final = 0.00729495 5.54576e-08 Force max component initial, final = 0.00699339 4.64953e-08 Final line search alpha, max atom move = 1 4.64953e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6391 | 0.6391 | 0.6391 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080719 | 0.0080719 | 0.0080719 | 0.0 | 1.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.05 Other | | 0.02634 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414696 -2.7592352 -2.7592352 -2.4007986 0.88490149 -0.65512053 -7.4321768 -2.7592352 0 414700 -2.7592513 -2.7592513 -4.8716779 -9.3309935 -0.79357215 -4.490468 -2.7592513 0 414800 -2.7592624 -2.7592624 -0.10287239 -0.48493682 0.016661169 0.15965846 -2.7592624 0 414900 -2.7592628 -2.7592628 -0.063423928 -0.099338355 -0.028749225 -0.062184205 -2.7592628 0 415000 -2.7592628 -2.7592628 0.0037203555 0.001137273 0.013216121 -0.0031923277 -2.7592628 0 415100 -2.7592628 -2.7592628 0.00029755367 0.0025905131 0.0019886739 -0.003686526 -2.7592628 0 415150 -2.7592628 -2.7592628 3.6875893e-05 -7.1552958e-06 -1.6828085e-05 0.00013461106 -2.7592628 0 Loop time of 1.75139 on 1 procs for 454 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75923524616 -2.75926278975 -2.75926278975 Force two-norm initial, final = 0.0107699 2.22956e-07 Force max component initial, final = 0.0103256 1.87018e-07 Final line search alpha, max atom move = 0.5 9.35091e-08 Iterations, force evaluations = 454 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 96.42 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.05 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 0.66 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.03 Other | | 0.0498 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415150 -2.7600671 -2.7600671 -3.1519558 1.5640271 -1.3075362 -9.7123583 -2.7600671 0 415200 -2.7601132 -2.7601132 0.31431465 0.20360527 -0.07025011 0.80958878 -2.7601132 0 415300 -2.7601167 -2.7601167 -0.35278086 -0.49258421 -0.11129364 -0.45446474 -2.7601167 0 415400 -2.7601171 -2.7601171 0.0069790652 -0.0035477658 0.0053912693 0.019093692 -2.7601171 0 415500 -2.7601171 -2.7601171 -0.00084366184 0.007123856 -0.024212937 0.014558096 -2.7601171 0 415600 -2.7601171 -2.7601171 0.0099340978 0.012782213 0.013726598 0.003293482 -2.7601171 0 415700 -2.7601171 -2.7601171 0.0013610916 0.0017842165 0.00073594301 0.0015631153 -2.7601171 0 415800 -2.7601171 -2.7601171 1.178435e-05 2.1995227e-05 -1.2956092e-05 2.6313914e-05 -2.7601171 0 415855 -2.7601171 -2.7601171 -1.1004773e-07 -1.6149714e-05 4.3852774e-06 1.1434293e-05 -2.7601171 0 Loop time of 1.59752 on 1 procs for 705 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76006713962 -2.76011707451 -2.76011707451 Force two-norm initial, final = 0.0142178 2.90919e-08 Force max component initial, final = 0.0134908 2.2425e-08 Final line search alpha, max atom move = 0.5 1.12125e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5054 | 1.5054 | 1.5054 | 0.0 | 94.23 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.05 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 1.11 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.04 Other | | 0.07284 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415855 -2.7611203 -2.7611203 -3.5190332 1.7680309 -0.98170812 -11.343422 -2.7611203 0 415900 -2.7611845 -2.7611845 -1.0932631 -0.4916566 -0.63166228 -2.1564704 -2.7611845 0 416000 -2.7611895 -2.7611895 0.36382016 0.616555 0.36551935 0.10938612 -2.7611895 0 416100 -2.7611898 -2.7611898 -0.0324879 0.0050949711 -0.096759112 -0.0057995599 -2.7611898 0 416200 -2.7611898 -2.7611898 0.0061919003 0.038060025 0.00067388423 -0.020158208 -2.7611898 0 416300 -2.7611899 -2.7611899 -0.035078538 -0.037338369 -0.061436975 -0.0064602685 -2.7611899 0 416400 -2.7611899 -2.7611899 0.0026579278 0.0022250384 0.0051491657 0.00059957929 -2.7611899 0 416500 -2.7611899 -2.7611899 -0.00045690036 -0.00035679697 -0.00067978925 -0.00033411487 -2.7611899 0 416561 -2.7611899 -2.7611899 -1.0063502e-07 -1.2249931e-06 5.920957e-07 3.3099236e-07 -2.7611899 0 Loop time of 1.76864 on 1 procs for 706 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7611202641 -2.76118986157 -2.76118986157 Force two-norm initial, final = 0.016549 9.83343e-08 Force max component initial, final = 0.0157518 1.86048e-08 Final line search alpha, max atom move = 0.5 9.30239e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6923 | 1.6923 | 1.6923 | 0.0 | 95.68 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.05 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 1.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.05695 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416561 -2.7623685 -2.7623685 -4.4857777 1.5721266 -1.4149194 -13.61454 -2.7623685 0 416600 -2.7624591 -2.7624591 0.80671233 1.0553721 1.2843161 0.080448738 -2.7624591 0 416700 -2.7624664 -2.7624664 -0.28428587 -0.77335687 -0.18406265 0.1045619 -2.7624664 0 416800 -2.7624669 -2.7624669 0.044559261 -0.051813123 0.10566904 0.079821862 -2.7624669 0 416900 -2.7624669 -2.7624669 0.041156248 0.067174407 0.056876893 -0.00058255636 -2.7624669 0 417000 -2.7624669 -2.7624669 -0.0015354742 -0.00019359421 0.001090037 -0.0055028654 -2.7624669 0 417100 -2.7624669 -2.7624669 3.7860908e-06 3.4987555e-05 2.9098007e-05 -5.272729e-05 -2.7624669 0 417200 -2.7624669 -2.7624669 7.9378924e-06 1.2651345e-05 1.0348142e-05 8.1419019e-07 -2.7624669 0 417201 -2.7624669 -2.7624669 -9.9169237e-06 1.0790249e-06 -1.9373746e-05 -1.145605e-05 -2.7624669 0 Loop time of 1.38022 on 1 procs for 640 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 = -2.76236851322 -2.76246691114 -2.76246691114 Force two-norm initial, final = 0.0197568 3.67791e-08 Force max component initial, final = 0.0188998 2.68862e-08 Final line search alpha, max atom move = 1 2.68862e-08 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 94.74 Neigh | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.06 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 1.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.05 Other | | 0.05407 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 417201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417201 -2.7637882 -2.7637882 -5.305726 0.96910469 -1.4726667 -15.413616 -2.7637882 0 417300 -2.7639137 -2.7639137 0.015540871 0.21262992 -0.16728974 0.0012824369 -2.7639137 0 417400 -2.7639138 -2.7639138 -0.0025556282 0.046137982 -0.091281029 0.037476162 -2.7639138 0 417500 -2.7639138 -2.7639138 -0.012864515 -0.0076581983 -0.024349291 -0.0065860558 -2.7639138 0 417600 -2.7639138 -2.7639138 -0.00012983702 -0.00024354411 -0.00022739376 8.1426826e-05 -2.7639138 0 417630 -2.7639138 -2.7639138 8.512945e-06 -8.8911054e-05 -5.2294249e-05 0.00016674414 -2.7639138 0 Loop time of 1.01799 on 1 procs for 429 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76378820675 -2.76391382169 -2.76391382169 Force two-norm initial, final = 0.0222247 2.775e-07 Force max component initial, final = 0.0213894 2.31394e-07 Final line search alpha, max atom move = 1 2.31394e-07 Iterations, force evaluations = 429 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96244 | 0.96244 | 0.96244 | 0.0 | 94.54 Neigh | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Comm | 0.010846 | 0.010846 | 0.010846 | 0.0 | 1.07 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.04 Other | | 0.04343 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 417630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417630 -2.7653081 -2.7653081 -5.3289355 1.0602402 -1.5869461 -15.460101 -2.7653081 0 417700 -2.765438 -2.765438 -0.11373213 -0.13819943 1.0614467 -1.2644437 -2.765438 0 417800 -2.7654392 -2.7654392 -0.034251013 0.017324262 -0.17490366 0.054826357 -2.7654392 0 417900 -2.7654392 -2.7654392 -0.0056403442 -0.005536228 -0.00039888931 -0.010985915 -2.7654392 0 417990 -2.7654392 -2.7654392 1.084911e-06 2.4040128e-06 2.5382362e-07 5.9689677e-07 -2.7654392 0 Loop time of 0.75113 on 1 procs for 360 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 = -2.76530805397 -2.76543923551 -2.76543923551 Force two-norm initial, final = 0.0223555 8.22653e-08 Force max component initial, final = 0.0214445 1.63684e-08 Final line search alpha, max atom move = 0.5 8.1842e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71079 | 0.71079 | 0.71079 | 0.0 | 94.63 Neigh | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.23 Comm | 0.0090592 | 0.0090592 | 0.0090592 | 0.0 | 1.21 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.05 Other | | 0.02913 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417990 -2.7667794 -2.7667794 -4.8873947 1.4053412 -1.5743034 -14.493222 -2.7667794 0 418000 -2.7668667 -2.7668667 0.92090339 -7.2641267 2.7949057 7.2319312 -2.7668667 0 418100 -2.7668953 -2.7668953 -0.20100226 -0.33907866 -0.18914609 -0.074782027 -2.7668953 0 418200 -2.766896 -2.766896 -0.07032508 0.088636572 -0.24403916 -0.055572652 -2.766896 0 418300 -2.7668961 -2.7668961 0.017981669 0.0016011269 0.022170475 0.030173404 -2.7668961 0 418400 -2.7668961 -2.7668961 -0.006220611 -0.006589615 -0.0066860595 -0.0053861584 -2.7668961 0 418500 -2.7668961 -2.7668961 0.0038106618 0.0054910301 0.0056512854 0.00028966987 -2.7668961 0 418600 -2.7668961 -2.7668961 -9.6176997e-05 -0.00031643539 -0.0003279843 0.00035588869 -2.7668961 0 418694 -2.7668961 -2.7668961 -5.3007205e-06 -3.2780105e-06 -3.1272784e-06 -9.4968726e-06 -2.7668961 0 Loop time of 1.46958 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 = -2.76677938438 -2.76689608895 -2.76689608895 Force two-norm initial, final = 0.0210234 3.22226e-08 Force max component initial, final = 0.0200949 1.31684e-08 Final line search alpha, max atom move = 0.5 6.58418e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.392 | 1.392 | 1.392 | 0.0 | 94.72 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.05 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 1.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.05815 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 418694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418694 -2.7679921 -2.7679921 -3.9551455 1.2904683 -1.4819296 -11.673975 -2.7679921 0 418700 -2.7680437 -2.7680437 -0.94254196 -1.1573369 -1.2065374 -0.46375158 -2.7680437 0 418800 -2.7680663 -2.7680663 -0.16993276 0.36964699 -0.46948173 -0.40996353 -2.7680663 0 418900 -2.7680685 -2.7680685 0.064231968 0.32159014 -0.061996018 -0.066898215 -2.7680685 0 419000 -2.7680688 -2.7680688 0.082549622 0.13507853 0.066947446 0.04562289 -2.7680688 0 419100 -2.7680689 -2.7680689 -0.007016903 -0.029283507 -0.0063654995 0.014598298 -2.7680689 0 419200 -2.7680689 -2.7680689 -0.0016287002 -0.002999228 -0.0025329033 0.0006460307 -2.7680689 0 419300 -2.7680689 -2.7680689 -3.5197421e-05 -3.6002729e-05 -3.1073262e-05 -3.8516272e-05 -2.7680689 0 419400 -2.7680689 -2.7680689 1.639108e-10 5.8773007e-09 -4.9049169e-09 -4.8065137e-10 -2.7680689 0 Loop time of 1.52666 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 = -2.76799207737 -2.76806886678 -2.76806886678 Force two-norm initial, final = 0.0169958 4.14841e-10 Force max component initial, final = 0.01618 9.83182e-11 Final line search alpha, max atom move = 0.5 4.91591e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 94.74 Neigh | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 1.21 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.06004 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 419400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419400 -2.7687085 -2.7687085 -2.0693852 1.0015844 -1.0241663 -6.1855737 -2.7687085 0 419500 -2.7687306 -2.7687306 -0.038784026 0.07915926 -0.0558732 -0.13963814 -2.7687306 0 419600 -2.7687308 -2.7687308 0.0054400225 -0.0064256323 0.009869624 0.012876076 -2.7687308 0 419700 -2.7687308 -2.7687308 0.0019692438 0.005495523 -1.7204577e-06 0.00041392872 -2.7687308 0 419800 -2.7687308 -2.7687308 0.0048244942 0.0033707664 0.0040466713 0.0070560449 -2.7687308 0 419900 -2.7687308 -2.7687308 -0.00016457621 8.4259282e-05 0.00020489328 -0.00078288118 -2.7687308 0 420000 -2.7687308 -2.7687308 -8.0241745e-06 -6.7371076e-05 -3.4017727e-05 7.7316279e-05 -2.7687308 0 420100 -2.7687308 -2.7687308 9.6208178e-05 0.00010990209 0.00016356362 1.5158823e-05 -2.7687308 0 420116 -2.7687308 -2.7687308 3.7714861e-07 4.2048614e-07 2.4090432e-07 4.7005538e-07 -2.7687308 0 Loop time of 1.55642 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 = -2.76870846537 -2.76873077702 -2.76873077702 Force two-norm initial, final = 0.00914437 8.73691e-09 Force max component initial, final = 0.00857046 1.80764e-09 Final line search alpha, max atom move = 0.5 9.03822e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 94.72 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 1.22 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.0615 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420116 -2.7686884 -2.7686884 0.19487163 0.39861768 -0.35102435 0.53702155 -2.7686884 0 420200 -2.7686885 -2.7686885 0.0072782228 0.0054310617 0.0014938305 0.014909776 -2.7686885 0 420300 -2.7686885 -2.7686885 7.2731279e-05 0.00011557921 7.5314826e-05 2.7299801e-05 -2.7686885 0 420400 -2.7686885 -2.7686885 2.4987639e-06 2.8157672e-06 4.7584768e-06 -7.7952429e-08 -2.7686885 0 420470 -2.7686885 -2.7686885 -1.2536718e-08 -1.4451537e-08 7.8229603e-08 -1.0138822e-07 -2.7686885 0 Loop time of 0.76054 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 = -2.76868836237 -2.76868852679 -2.76868852679 Force two-norm initial, final = 0.00106831 1.92116e-10 Force max component initial, final = 0.000743965 1.40458e-10 Final line search alpha, max atom move = 0.5 7.02291e-11 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72127 | 0.72127 | 0.72127 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091298 | 0.0091298 | 0.0091298 | 0.0 | 1.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.05 Other | | 0.02974 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420470 -2.7678995 -2.7678995 2.8347736 -0.10287019 0.3642702 8.2429207 -2.7678995 0 420500 -2.7679306 -2.7679306 0.77694808 0.45265407 1.0159481 0.86224211 -2.7679306 0 420600 -2.7679329 -2.7679329 0.0070854462 -0.34291332 0.44067185 -0.076502186 -2.7679329 0 420700 -2.7679333 -2.7679333 0.0023969945 0.01867876 -0.028649543 0.017161767 -2.7679333 0 420800 -2.7679333 -2.7679333 -0.00823461 -0.017921897 0.014102764 -0.020884697 -2.7679333 0 420900 -2.7679333 -2.7679333 0.0097978676 0.017683564 0.0090270253 0.002683013 -2.7679333 0 421000 -2.7679333 -2.7679333 0.00063543401 1.4306933e-05 0.0014592662 0.00043272895 -2.7679333 0 421100 -2.7679333 -2.7679333 0.00022582441 0.00044777169 0.00012394173 0.0001057598 -2.7679333 0 421119 -2.7679333 -2.7679333 -2.8592079e-05 0.00017388695 9.3254047e-05 -0.00035291723 -2.7679333 0 Loop time of 1.31983 on 1 procs for 649 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 = -2.76789952865 -2.76793331086 -2.76793331086 Force two-norm initial, final = 0.0118644 6.29306e-07 Force max component initial, final = 0.0114195 4.88905e-07 Final line search alpha, max atom move = 1 4.88905e-07 Iterations, force evaluations = 649 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 94.57 Neigh | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.15 Comm | 0.016765 | 0.016765 | 0.016765 | 0.0 | 1.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.05 Other | | 0.05224 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421119 -2.7665523 -2.7665523 4.9649263 -0.64807274 0.95906558 14.583786 -2.7665523 0 421200 -2.7666485 -2.7666485 0.23639565 0.63769277 -0.24082373 0.31231791 -2.7666485 0 421300 -2.7666517 -2.7666517 -0.25795667 -0.30529968 -0.11574205 -0.35282829 -2.7666517 0 421400 -2.766652 -2.766652 0.034171954 -0.014351518 0.008909351 0.10795803 -2.766652 0 421500 -2.766652 -2.766652 0.011015358 0.011102653 0.013190514 0.0087529087 -2.766652 0 421600 -2.766652 -2.766652 -0.003315287 -0.0038956272 -0.0029830135 -0.0030672204 -2.766652 0 421700 -2.766652 -2.766652 0.00076955562 0.00073520832 0.00091083373 0.00066262482 -2.766652 0 421800 -2.766652 -2.766652 -7.3954443e-06 -6.7423618e-06 -7.1476215e-06 -8.2963497e-06 -2.766652 0 421825 -2.766652 -2.766652 -2.9657471e-10 2.686818e-07 1.5855906e-07 -4.2813058e-07 -2.766652 0 Loop time of 1.4687 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 = -2.76655234524 -2.76665201396 -2.76665201396 Force two-norm initial, final = 0.0210251 1.86822e-09 Force max component initial, final = 0.0202079 5.93193e-10 Final line search alpha, max atom move = 0.5 2.96597e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3897 | 1.3897 | 1.3897 | 0.0 | 94.62 Neigh | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 0.16 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 1.23 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.05 Other | | 0.05766 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 421825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421825 -2.7649318 -2.7649318 6.3913104 -1.0661168 1.7598658 18.480182 -2.7649318 0 421900 -2.7650823 -2.7650823 -1.2411903 -0.72354525 -2.2428892 -0.75713646 -2.7650823 0 422000 -2.7650852 -2.7650852 -0.02034974 -0.00083911935 0.038133823 -0.098343924 -2.7650852 0 422100 -2.7650853 -2.7650853 0.025699939 0.017185463 0.058192504 0.0017218509 -2.7650853 0 422200 -2.7650853 -2.7650853 0.0053104185 0.0043398029 -0.0049729673 0.01656442 -2.7650853 0 422300 -2.7650853 -2.7650853 0.0067989438 0.010228134 0.00088826663 0.0092804311 -2.7650853 0 422400 -2.7650853 -2.7650853 -0.0031452365 -0.0043920101 -0.0029478615 -0.0020958379 -2.7650853 0 422500 -2.7650853 -2.7650853 0.0026285262 0.003639778 0.0017841111 0.0024616894 -2.7650853 0 422600 -2.7650853 -2.7650853 -0.00011999691 -7.6955899e-05 0.00015302679 -0.00043606163 -2.7650853 0 422700 -2.7650853 -2.7650853 -2.8828746e-05 -2.4930396e-05 3.3226282e-06 -6.4878469e-05 -2.7650853 0 422800 -2.7650853 -2.7650853 -7.1949736e-05 -7.4433696e-05 -1.1663694e-05 -0.00012975182 -2.7650853 0 422890 -2.7650853 -2.7650853 -4.1037433e-07 -5.0728376e-07 -2.6913683e-07 -4.5470242e-07 -2.7650853 0 Loop time of 2.25661 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 = -2.76493180224 -2.76508532905 -2.76508532905 Force two-norm initial, final = 0.0267064 2.35821e-09 Force max component initial, final = 0.0256151 7.0353e-10 Final line search alpha, max atom move = 0.5 3.51765e-10 Iterations, force evaluations = 1065 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.138 | 2.138 | 2.138 | 0.0 | 94.74 Neigh | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 0.13 Comm | 0.02715 | 0.02715 | 0.02715 | 0.0 | 1.20 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.05 Other | | 0.08731 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 422890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422890 -2.7632803 -2.7632803 6.7599559 -0.9403799 1.4445037 19.775744 -2.7632803 0 422900 -2.7634181 -2.7634181 3.2353345 5.4574774 2.1395881 2.1089381 -2.7634181 0 423000 -2.7634494 -2.7634494 -0.078887073 -0.29660878 0.33540122 -0.27545365 -2.7634494 0 423100 -2.7634513 -2.7634513 -0.090339674 0.026681082 -0.07947279 -0.21822731 -2.7634513 0 423200 -2.7634514 -2.7634514 -0.013111709 0.011562774 -0.025069855 -0.025828046 -2.7634514 0 423300 -2.7634514 -2.7634514 -0.024453449 -0.028515055 0.0060290473 -0.050874338 -2.7634514 0 423400 -2.7634514 -2.7634514 -0.00017655297 -0.00017644708 -0.00055076673 0.0001975549 -2.7634514 0 423500 -2.7634514 -2.7634514 2.8480489e-06 8.0016894e-07 2.140389e-06 5.6035887e-06 -2.7634514 0 423599 -2.7634514 -2.7634514 -2.7812739e-10 1.1276433e-09 -3.3954476e-09 1.4334221e-09 -2.7634514 0 Loop time of 1.55132 on 1 procs for 709 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76328032461 -2.76345140636 -2.76345140636 Force two-norm initial, final = 0.028503 5.82704e-11 Force max component initial, final = 0.0274223 1.28723e-11 Final line search alpha, max atom move = 0.5 6.43616e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 94.82 Neigh | 0.0038967 | 0.0038967 | 0.0038967 | 0.0 | 0.25 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 1.20 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.05706 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 423599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423599 -2.7626238 -2.7626238 3.4112538 0.7303377 -0.10974668 9.6131705 -2.7626238 0 423600 -2.7626259 -2.7626259 -1.9950089 -2.2974133 -2.5391596 -1.148454 -2.7626259 0 423700 -2.762663 -2.762663 -0.1282586 -0.23608583 -0.077060333 -0.071629631 -2.762663 0 423800 -2.762664 -2.762664 -0.06443264 -0.0041728011 -0.12497221 -0.064152908 -2.762664 0 423900 -2.7626641 -2.7626641 -0.048452288 0.01615932 -0.07827588 -0.083240304 -2.7626641 0 424000 -2.7626641 -2.7626641 -0.0041242113 0.00096426856 -0.0016979714 -0.011638931 -2.7626641 0 424100 -2.7626641 -2.7626641 0.0052271333 0.0065157289 0.0082067805 0.00095889058 -2.7626641 0 424200 -2.7626641 -2.7626641 4.0590697e-06 -5.6292893e-06 -2.3712802e-06 2.0177778e-05 -2.7626641 0 424300 -2.7626641 -2.7626641 -3.990486e-06 -2.7472319e-06 -2.5647916e-06 -6.6594346e-06 -2.7626641 0 424309 -2.7626641 -2.7626641 -5.1678764e-09 2.7416578e-08 -2.0721891e-08 -2.2198316e-08 -2.7626641 0 Loop time of 1.59983 on 1 procs for 710 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76262384341 -2.76266414608 -2.76266414608 Force two-norm initial, final = 0.0138029 1.03763e-09 Force max component initial, final = 0.0133363 2.02096e-10 Final line search alpha, max atom move = 0.5 1.01048e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 95.09 Neigh | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.11 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 1.13 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.04 Other | | 0.0579 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 424309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424309 -2.7609326 -2.7609326 6.2654832 -1.2614058 0.88215826 19.175697 -2.7609326 0 424400 -2.7610975 -2.7610975 -0.89851237 -1.4350722 -1.128772 -0.13169292 -2.7610975 0 424500 -2.761098 -2.761098 -0.030697979 -0.022682661 -0.041445866 -0.027965408 -2.761098 0 424600 -2.761098 -2.761098 -0.010087789 -0.0063198053 -0.013867585 -0.010075975 -2.761098 0 424700 -2.761098 -2.761098 -0.00059605625 -0.0013939004 0.00029524406 -0.00068951235 -2.761098 0 424788 -2.761098 -2.761098 -5.1715368e-06 7.7829939e-05 -7.4680686e-05 -1.8663863e-05 -2.761098 0 Loop time of 1.08231 on 1 procs for 479 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76093255884 -2.76109803542 -2.76109803542 Force two-norm initial, final = 0.027643 2.70701e-07 Force max component initial, final = 0.0266087 1.08059e-07 Final line search alpha, max atom move = 1 1.08059e-07 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 94.65 Neigh | 0.0045063 | 0.0045063 | 0.0045063 | 0.0 | 0.42 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 1.16 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.04 Other | | 0.04033 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 424788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424788 -2.7595851 -2.7595851 5.1781179 -1.8160801 0.35839978 16.992034 -2.7595851 0 424800 -2.7596956 -2.7596956 1.9757374 5.9781508 -0.1421109 0.091172153 -2.7596956 0 424900 -2.7597153 -2.7597153 -0.084564582 -0.23850782 -0.29418133 0.27899541 -2.7597153 0 425000 -2.7597171 -2.7597171 -0.095389552 -0.32139694 0.10102638 -0.065798093 -2.7597171 0 425100 -2.7597174 -2.7597174 0.054565099 0.027849769 0.098973544 0.036871983 -2.7597174 0 425200 -2.7597175 -2.7597175 -0.012530541 -0.024514513 -0.0050864456 -0.0079906652 -2.7597175 0 425300 -2.7597175 -2.7597175 -0.0027148734 -0.0029125567 -0.0037631206 -0.001468943 -2.7597175 0 425400 -2.7597175 -2.7597175 4.3252165e-07 6.6232446e-06 -1.2194785e-05 6.8691058e-06 -2.7597175 0 425492 -2.7597175 -2.7597175 -1.9128057e-07 -7.6977389e-07 1.0481584e-06 -8.5222619e-07 -2.7597175 0 Loop time of 1.66375 on 1 procs for 704 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75958508614 -2.75971750046 -2.75971750046 Force two-norm initial, final = 0.0245515 3.38063e-09 Force max component initial, final = 0.0235896 1.45568e-09 Final line search alpha, max atom move = 0.5 7.27841e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 93.30 Neigh | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.10 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 1.10 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.04 Other | | 0.09074 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425492 -2.7584616 -2.7584616 4.8224523 -1.3519528 0.83157483 14.987735 -2.7584616 0 425500 -2.7585298 -2.7585298 -5.1643295 -2.166932 -8.2688356 -5.0572208 -2.7585298 0 425600 -2.758555 -2.758555 -0.12016731 0.027462133 -0.11803644 -0.26992761 -2.758555 0 425700 -2.7585578 -2.7585578 -0.14346948 -0.16028825 -0.13968477 -0.13043543 -2.7585578 0 425800 -2.7585583 -2.7585583 -0.092940591 -0.12327453 -0.09229689 -0.063250349 -2.7585583 0 425900 -2.7585585 -2.7585585 0.0015301031 0.0017009233 0.0069533393 -0.0040639533 -2.7585585 0 426000 -2.7585585 -2.7585585 0.0020659567 0.00056471228 0.0022743419 0.0033588158 -2.7585585 0 426100 -2.7585585 -2.7585585 3.7835901e-06 -0.00010623386 0.00016980622 -5.2221588e-05 -2.7585585 0 426164 -2.7585585 -2.7585585 2.1244813e-05 -3.5624726e-06 4.3353804e-05 2.3943108e-05 -2.7585585 0 Loop time of 1.41312 on 1 procs for 672 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 = -2.75846164058 -2.75855853197 -2.75855853197 Force two-norm initial, final = 0.0216136 7.67181e-08 Force max component initial, final = 0.020816 6.02326e-08 Final line search alpha, max atom move = 1 6.02326e-08 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3368 | 1.3368 | 1.3368 | 0.0 | 94.60 Neigh | 0.0027182 | 0.0027182 | 0.0027182 | 0.0 | 0.19 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 1.22 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.05556 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 426164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426164 -2.7575486 -2.7575486 3.5624515 -1.2111298 0.16836285 11.730122 -2.7575486 0 426200 -2.7576092 -2.7576092 0.87542535 0.63895067 0.63144009 1.3558853 -2.7576092 0 426300 -2.7576134 -2.7576134 0.37361036 0.33278806 0.12258183 0.66546119 -2.7576134 0 426400 -2.7576138 -2.7576138 0.029561041 -0.035191597 -0.0067658527 0.13064057 -2.7576138 0 426500 -2.7576139 -2.7576139 -0.0059946222 -0.026413357 -0.011133874 0.019563364 -2.7576139 0 426600 -2.7576139 -2.7576139 0.005439029 0.0055308506 -0.00038836243 0.011174599 -2.7576139 0 426700 -2.7576139 -2.7576139 -0.00031402065 -0.00039980372 0.00019043029 -0.00073268852 -2.7576139 0 426800 -2.7576139 -2.7576139 2.015715e-05 3.6092126e-05 -5.4804128e-05 7.9183451e-05 -2.7576139 0 426870 -2.7576139 -2.7576139 -3.0995886e-08 1.2145625e-07 -7.9996338e-08 -1.3444757e-07 -2.7576139 0 Loop time of 1.51392 on 1 procs for 706 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 = -2.75754862074 -2.75761386601 -2.75761386601 Force two-norm initial, final = 0.0169433 3.02409e-08 Force max component initial, final = 0.0162976 6.58689e-09 Final line search alpha, max atom move = 0.5 3.29345e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 94.83 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.05 Comm | 0.017891 | 0.017891 | 0.017891 | 0.0 | 1.18 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.05 Other | | 0.05876 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 426870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426870 -2.7568485 -2.7568485 2.2940741 -1.2593667 -0.25036764 8.3919566 -2.7568485 0 426900 -2.7568832 -2.7568832 0.076343807 0.044877743 -0.11296252 0.2971162 -2.7568832 0 427000 -2.756885 -2.756885 -0.0099929719 -0.00070337889 -0.0090570887 -0.020218448 -2.756885 0 427100 -2.756885 -2.756885 0.0035791469 -0.00063298008 0.0043690048 0.0070014158 -2.756885 0 427194 -2.756885 -2.756885 0.00050291994 9.4208685e-06 0.00074710451 0.00075223445 -2.756885 0 Loop time of 0.721349 on 1 procs for 324 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 = -2.7568484988 -2.75688499132 -2.75688499132 Force two-norm initial, final = 0.0122356 1.55865e-06 Force max component initial, final = 0.0116632 1.04545e-06 Final line search alpha, max atom move = 1 1.04545e-06 Iterations, force evaluations = 324 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67386 | 0.67386 | 0.67386 | 0.0 | 93.42 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.11 Comm | 0.00846 | 0.00846 | 0.00846 | 0.0 | 1.17 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.05 Other | | 0.03786 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 427194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427194 -2.7563546 -2.7563546 1.7570505 -0.71551043 -0.15829191 6.1449538 -2.7563546 0 427200 -2.7563675 -2.7563675 0.30960455 0.54524737 0.55506061 -0.17149434 -2.7563675 0 427300 -2.7563727 -2.7563727 -0.18873137 -0.15707348 -0.25355668 -0.15556396 -2.7563727 0 427400 -2.7563731 -2.7563731 0.02756972 0.02531545 0.0024726982 0.054921011 -2.7563731 0 427500 -2.7563731 -2.7563731 0.00012284653 0.0095367544 0.0080873369 -0.017255552 -2.7563731 0 427600 -2.7563732 -2.7563732 0.0010909237 -0.00061003087 0.017988053 -0.014105251 -2.7563732 0 427700 -2.7563732 -2.7563732 0.0001421087 8.9340462e-05 0.00018937419 0.00014761144 -2.7563732 0 427786 -2.7563732 -2.7563732 2.6122849e-06 2.889276e-06 8.1519676e-06 -3.2043888e-06 -2.7563732 0 Loop time of 1.39745 on 1 procs for 592 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7563546447 -2.7563731512 -2.7563731512 Force two-norm initial, final = 0.00890473 1.44342e-08 Force max component initial, final = 0.00854216 1.13339e-08 Final line search alpha, max atom move = 0.5 5.66696e-09 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 94.27 Neigh | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Comm | 0.0283 | 0.0283 | 0.0283 | 0.0 | 2.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.04 Other | | 0.05021 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 427786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427786 -2.7560627 -2.7560627 0.89265225 -0.43190953 -0.31027484 3.4201411 -2.7560627 0 427800 -2.7560676 -2.7560676 -0.070829117 0.0052042365 0.2389554 -0.45664699 -2.7560676 0 427900 -2.7560686 -2.7560686 0.13223827 0.013047387 0.12488411 0.25878331 -2.7560686 0 428000 -2.7560688 -2.7560688 -0.04710815 -0.069795397 -0.032347572 -0.039181482 -2.7560688 0 428100 -2.7560688 -2.7560688 0.0068369628 0.0052904863 0.015001496 0.0002189059 -2.7560688 0 428200 -2.7560688 -2.7560688 -0.0081455884 -0.0099084234 -0.0074083388 -0.0071200031 -2.7560688 0 428300 -2.7560688 -2.7560688 -0.0015263395 -0.00072837095 -0.00096625008 -0.0028843973 -2.7560688 0 428400 -2.7560688 -2.7560688 -2.3756859e-05 9.2096037e-05 -2.5959715e-05 -0.0001374069 -2.7560688 0 428492 -2.7560688 -2.7560688 -2.0613437e-09 3.3750306e-07 -1.5957913e-07 -1.8410796e-07 -2.7560688 0 Loop time of 1.73777 on 1 procs for 706 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7560626552 -2.75606877184 -2.75606877184 Force two-norm initial, final = 0.0049948 4.70341e-09 Force max component initial, final = 0.0047552 9.75625e-10 Final line search alpha, max atom move = 0.5 4.87812e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6366 | 1.6366 | 1.6366 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 1.04 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.04 Other | | 0.08228 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428492 -2.7559668 -2.7559668 0.41318375 -0.12637416 0.055425431 1.3105 -2.7559668 0 428500 -2.7559673 -2.7559673 -0.19217077 -0.13352957 -0.30409391 -0.13888883 -2.7559673 0 428600 -2.7559676 -2.7559676 -0.094100364 -0.099270916 -0.092942609 -0.090087566 -2.7559676 0 428700 -2.7559676 -2.7559676 -0.0059889858 -0.0077931998 -0.0024815846 -0.007692173 -2.7559676 0 428800 -2.7559676 -2.7559676 -0.001647267 -0.0017115283 -0.0015190791 -0.0017111936 -2.7559676 0 428900 -2.7559676 -2.7559676 0.00070292358 0.00033443227 0.00076243322 0.0010119053 -2.7559676 0 429000 -2.7559676 -2.7559676 -7.9171484e-05 -3.1298983e-05 -0.00012627728 -7.9938189e-05 -2.7559676 0 429100 -2.7559676 -2.7559676 1.2835114e-05 1.0342065e-05 1.1279714e-05 1.6883563e-05 -2.7559676 0 429108 -2.7559676 -2.7559676 -1.5708052e-06 6.4953074e-06 -1.3527246e-05 2.3195233e-06 -2.7559676 0 Loop time of 1.50928 on 1 procs for 616 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75596679388 -2.75596758725 -2.75596758725 Force two-norm initial, final = 0.00188905 2.12032e-08 Force max component initial, final = 0.0018222 1.88098e-08 Final line search alpha, max atom move = 1 1.88098e-08 Iterations, force evaluations = 616 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016207 | 0.016207 | 0.016207 | 0.0 | 1.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.04 Other | | 0.0532 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429108 -2.7560673 -2.7560673 -0.39988575 0.15322132 -0.081720257 -1.2711583 -2.7560673 0 429200 -2.7560681 -2.7560681 0.079907609 0.04809672 0.13987831 0.051747796 -2.7560681 0 429300 -2.7560681 -2.7560681 0.0023211851 1.0644175e-05 0.0016315677 0.0053213433 -2.7560681 0 429400 -2.7560681 -2.7560681 -0.00019831929 0.0017059317 -0.0040489726 0.0017480831 -2.7560681 0 429464 -2.7560681 -2.7560681 3.3787323e-07 6.3804755e-07 -3.0362865e-07 6.7920079e-07 -2.7560681 0 Loop time of 0.742431 on 1 procs for 356 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 = -2.75606732379 -2.75606807794 -2.75606807794 Force two-norm initial, final = 0.00183807 4.00628e-08 Force max component initial, final = 0.00176756 8.03138e-09 Final line search alpha, max atom move = 0.5 4.01569e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70418 | 0.70418 | 0.70418 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089335 | 0.0089335 | 0.0089335 | 0.0 | 1.20 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.05 Other | | 0.02892 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429464 -2.7563646 -2.7563646 -1.1935079 0.41906283 -0.21514903 -3.7844374 -2.7563646 0 429500 -2.7563708 -2.7563708 -0.2654303 -0.055613514 -0.440263 -0.30041437 -2.7563708 0 429600 -2.7563713 -2.7563713 -0.020605373 -0.022228316 -0.011842995 -0.027744809 -2.7563713 0 429700 -2.7563714 -2.7563714 -0.039232394 -0.071206929 0.012398177 -0.058888431 -2.7563714 0 429800 -2.7563714 -2.7563714 -0.020605234 -0.030989685 -0.0083184956 -0.022507522 -2.7563714 0 429900 -2.7563714 -2.7563714 0.00013282301 -0.0025988929 -0.002445245 0.0054426069 -2.7563714 0 430000 -2.7563714 -2.7563714 0.00038321775 -0.00021546705 7.6920424e-05 0.0012881999 -2.7563714 0 430100 -2.7563714 -2.7563714 0.00042772732 0.00044449493 0.00036370239 0.00047498462 -2.7563714 0 430171 -2.7563714 -2.7563714 -3.1802404e-06 -9.473624e-06 6.5951971e-07 -7.2661696e-07 -2.7563714 0 Loop time of 1.85044 on 1 procs for 707 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75636455128 -2.75637138041 -2.75637138041 Force two-norm initial, final = 0.00546501 1.91011e-07 Force max component initial, final = 0.00526213 4.00458e-08 Final line search alpha, max atom move = 0.5 2.00229e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7162 | 1.7162 | 1.7162 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 1.01 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.04 Other | | 0.1148 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430171 -2.7568619 -2.7568619 -1.9711784 0.66307453 -0.34582446 -6.2307853 -2.7568619 0 430200 -2.7568792 -2.7568792 -0.21635508 -0.20747691 -0.55519559 0.11360728 -2.7568792 0 430300 -2.7568807 -2.7568807 0.029825294 -0.066464566 0.091671899 0.064268549 -2.7568807 0 430400 -2.7568808 -2.7568808 0.00111179 0.0074626222 1.05006e-05 -0.0041377528 -2.7568808 0 430500 -2.7568808 -2.7568808 0.0077806933 0.0058285591 0.0034737023 0.014039818 -2.7568808 0 430600 -2.7568808 -2.7568808 -0.00035709604 -0.00056678106 -0.0001344099 -0.00037009716 -2.7568808 0 430676 -2.7568808 -2.7568808 -0.00011645701 -0.00013327515 -0.0001451261 -7.0969773e-05 -2.7568808 0 Loop time of 1.33136 on 1 procs for 505 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75686186458 -2.7568807572 -2.7568807572 Force two-norm initial, final = 0.00899389 3.04387e-07 Force max component initial, final = 0.00866278 2.0174e-07 Final line search alpha, max atom move = 1 2.0174e-07 Iterations, force evaluations = 505 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2486 | 1.2486 | 1.2486 | 0.0 | 93.79 Neigh | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.08 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 1.27 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.04 Other | | 0.06421 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 430676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430676 -2.757564 -2.757564 -2.7336018 0.87653577 -0.47401492 -8.6033262 -2.757564 0 430700 -2.7575979 -2.7575979 -0.052114929 -0.039320606 -0.060375087 -0.056649095 -2.7575979 0 430800 -2.7576007 -2.7576007 -0.014012962 -0.028071351 -0.00051906024 -0.013448474 -2.7576007 0 430900 -2.7576007 -2.7576007 -0.0065090684 0.013530618 -0.022230647 -0.010827176 -2.7576007 0 431000 -2.7576007 -2.7576007 -0.00771183 -0.0026036233 -0.01427383 -0.0062580366 -2.7576007 0 431063 -2.7576007 -2.7576007 -4.5742253e-06 5.7144725e-05 -1.9036749e-05 -5.1830652e-05 -2.7576007 0 Loop time of 1.31471 on 1 procs for 387 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75756396663 -2.75760074675 -2.75760074675 Force two-norm initial, final = 0.0124141 2.91304e-07 Force max component initial, final = 0.0119593 7.94146e-08 Final line search alpha, max atom move = 0.5 3.97073e-08 Iterations, force evaluations = 387 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 94.56 Neigh | 0.005008 | 0.005008 | 0.005008 | 0.0 | 0.38 Comm | 0.010092 | 0.010092 | 0.010092 | 0.0 | 0.77 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.03 Other | | 0.05597 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 431063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431063 -2.7584793 -2.7584793 -3.1268141 1.4937994 -0.51158633 -10.362655 -2.7584793 0 431100 -2.758533 -2.758533 -1.2124069 -0.520657 -1.5703602 -1.5462035 -2.758533 0 431200 -2.7585364 -2.7585364 -0.022218756 -0.079608 0.048309012 -0.035357281 -2.7585364 0 431300 -2.7585364 -2.7585364 -0.036614854 -0.055651316 -0.011113046 -0.043080201 -2.7585364 0 431400 -2.7585364 -2.7585364 -0.0072402636 -0.0024417194 -0.01149521 -0.0077838613 -2.7585364 0 431500 -2.7585364 -2.7585364 -0.00019622621 0.00026282295 -0.00067727569 -0.00017422589 -2.7585364 0 431600 -2.7585364 -2.7585364 -8.0999703e-05 -0.00064512494 0.00042119589 -1.9070063e-05 -2.7585364 0 431700 -2.7585364 -2.7585364 8.2640645e-05 0.00040351739 -0.00010103094 -5.4564511e-05 -2.7585364 0 431800 -2.7585364 -2.7585364 3.3502099e-06 4.500916e-06 -3.5263337e-05 4.0813051e-05 -2.7585364 0 431900 -2.7585364 -2.7585364 2.9558391e-06 -1.4727098e-06 -6.7823221e-06 1.7122549e-05 -2.7585364 0 432000 -2.7585364 -2.7585364 7.4232567e-06 -1.4852253e-06 -8.6647678e-06 3.2419763e-05 -2.7585364 0 432100 -2.7585364 -2.7585364 4.4019655e-06 3.041414e-07 2.5079412e-06 1.0393814e-05 -2.7585364 0 432120 -2.7585364 -2.7585364 -2.4882857e-08 5.2595262e-07 -4.4918284e-07 -1.5141835e-07 -2.7585364 0 Loop time of 2.63781 on 1 procs for 1057 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75847925488 -2.7585364028 -2.7585364028 Force two-norm initial, final = 0.015056 9.10304e-09 Force max component initial, final = 0.0144015 1.96395e-09 Final line search alpha, max atom move = 0.5 9.81977e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4727 | 2.4727 | 2.4727 | 0.0 | 93.74 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Comm | 0.039172 | 0.039172 | 0.039172 | 0.0 | 1.49 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.04 Other | | 0.1239 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432120 -2.759608 -2.759608 -4.1900711 1.1520301 -0.71774505 -13.004498 -2.759608 0 432200 -2.7596947 -2.7596947 0.026137877 0.48554465 0.26523586 -0.67236688 -2.7596947 0 432300 -2.7596957 -2.7596957 -0.057476308 -0.077800756 -0.046980596 -0.047647571 -2.7596957 0 432400 -2.7596958 -2.7596958 -0.0020376016 -0.011991422 0.0071752785 -0.0012966617 -2.7596958 0 432500 -2.7596958 -2.7596958 0.00024311302 0.00039945808 0.00024326827 8.6612702e-05 -2.7596958 0 432600 -2.7596958 -2.7596958 -4.7820644e-05 0.00034808497 0.00052496152 -0.0010165084 -2.7596958 0 432700 -2.7596958 -2.7596958 -7.9752028e-05 -0.00025738731 0.00010333647 -8.5205242e-05 -2.7596958 0 432779 -2.7596958 -2.7596958 -1.6834573e-05 -2.3390783e-05 -2.9565529e-05 2.4525928e-06 -2.7596958 0 Loop time of 1.44075 on 1 procs for 659 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75960799651 -2.75969577658 -2.75969577658 Force two-norm initial, final = 0.0187465 5.25876e-08 Force max component initial, final = 0.0180679 4.10636e-08 Final line search alpha, max atom move = 1 4.10636e-08 Iterations, force evaluations = 659 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3378 | 1.3378 | 1.3378 | 0.0 | 92.85 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Comm | 0.036602 | 0.036602 | 0.036602 | 0.0 | 2.54 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.04 Other | | 0.06483 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 432779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432779 -2.7609463 -2.7609463 -4.6589772 1.5266511 -0.6947623 -14.80882 -2.7609463 0 432800 -2.7610486 -2.7610486 0.81334687 1.2780505 0.90749199 0.25449808 -2.7610486 0 432900 -2.7610618 -2.7610618 -0.058159877 0.40936792 -0.66421376 0.080366214 -2.7610618 0 433000 -2.7610627 -2.7610627 -0.027788408 0.041199826 -0.18779271 0.063227657 -2.7610627 0 433100 -2.7610628 -2.7610628 0.050753284 0.074234443 -0.015230749 0.093256159 -2.7610628 0 433200 -2.7610628 -2.7610628 0.019850229 0.018694658 0.019755257 0.021100772 -2.7610628 0 433300 -2.7610628 -2.7610628 -0.0014915302 -0.0022968859 0.00073647537 -0.0029141802 -2.7610628 0 433376 -2.7610628 -2.7610628 1.6768663e-06 -0.00014791842 0.00020666826 -5.3719236e-05 -2.7610628 0 Loop time of 1.26553 on 1 procs for 597 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 = -2.76094628487 -2.76106279664 -2.76106279664 Force two-norm initial, final = 0.0213722 4.45804e-07 Force max component initial, final = 0.0205672 2.86928e-07 Final line search alpha, max atom move = 1 2.86928e-07 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2013 | 1.2013 | 1.2013 | 0.0 | 94.92 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 1.18 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.05 Other | | 0.04776 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 433376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433376 -2.762477 -2.762477 -5.9068111 0.40796047 -1.1911318 -16.937262 -2.762477 0 433400 -2.7626145 -2.7626145 0.97876641 1.8123794 1.0050029 0.11891698 -2.7626145 0 433500 -2.7626274 -2.7626274 0.13161075 0.32723814 -0.13822549 0.2058196 -2.7626274 0 433600 -2.7626279 -2.7626279 -0.049289447 -0.21392347 0.0097035618 0.056351564 -2.7626279 0 433700 -2.762628 -2.762628 -0.0012837355 -0.0048240526 0.017627681 -0.016654835 -2.762628 0 433800 -2.762628 -2.762628 0.0078126851 0.0058049435 0.0056085628 0.012024549 -2.762628 0 433900 -2.762628 -2.762628 -0.00098062807 -0.004899966 -0.0045544768 0.0065125586 -2.762628 0 434000 -2.762628 -2.762628 -0.00088186897 -0.00067841906 -0.00071294017 -0.0012542477 -2.762628 0 434082 -2.762628 -2.762628 6.5747959e-08 1.4560926e-06 -1.3613236e-06 1.0247484e-07 -2.762628 0 Loop time of 1.45315 on 1 procs for 706 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 = -2.76247700221 -2.76262801352 -2.76262801352 Force two-norm initial, final = 0.0243328 4.35975e-08 Force max component initial, final = 0.0235137 7.9337e-09 Final line search alpha, max atom move = 0.5 3.96685e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 94.62 Neigh | 0.0033262 | 0.0033262 | 0.0033262 | 0.0 | 0.23 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 1.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.05627 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 434082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434082 -2.7641542 -2.7641542 -5.8878785 0.51094618 -0.92787331 -17.246708 -2.7641542 0 434100 -2.7642965 -2.7642965 -1.376351 -1.1303635 -0.71107383 -2.2876158 -2.7642965 0 434200 -2.7643148 -2.7643148 -0.47020371 -0.39862676 -1.253794 0.24180965 -2.7643148 0 434300 -2.7643179 -2.7643179 0.063189449 -0.074047964 0.055029582 0.20858673 -2.7643179 0 434400 -2.764318 -2.764318 0.042188106 0.062731646 0.038965603 0.02486707 -2.764318 0 434500 -2.7643181 -2.7643181 0.096674034 0.10904896 0.1177966 0.063176541 -2.7643181 0 434600 -2.7643181 -2.7643181 -0.0032915962 -0.0031614006 -0.0021748727 -0.0045385152 -2.7643181 0 434700 -2.7643181 -2.7643181 -8.8088616e-06 -0.00012456329 -0.00015977453 0.00025791123 -2.7643181 0 434791 -2.7643181 -2.7643181 -9.168219e-08 -2.319513e-07 3.2242313e-07 -3.655184e-07 -2.7643181 0 Loop time of 1.42653 on 1 procs for 709 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 = -2.76415422057 -2.76431805843 -2.76431805843 Force two-norm initial, final = 0.0248001 4.21961e-08 Force max component initial, final = 0.0239317 9.44398e-09 Final line search alpha, max atom move = 0.5 4.72199e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 94.65 Neigh | 0.0021722 | 0.0021722 | 0.0021722 | 0.0 | 0.15 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 1.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.05572 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434791 -2.7658506 -2.7658506 -5.2992183 1.2212099 -0.80868057 -16.310184 -2.7658506 0 434800 -2.7659663 -2.7659663 4.2009922 4.0423353 10.532565 -1.9719235 -2.7659663 0 434900 -2.7660058 -2.7660058 0.052850565 0.12336945 0.10815403 -0.072971785 -2.7660058 0 435000 -2.766006 -2.766006 0.005403176 -0.012092518 -0.028874532 0.057176578 -2.766006 0 435100 -2.766006 -2.766006 0.00077757285 -0.0025068413 -0.0014241526 0.0062637125 -2.766006 0 435200 -2.766006 -2.766006 0.0020998786 -0.0012117284 -0.0013652432 0.0088766074 -2.766006 0 435300 -2.766006 -2.766006 0.00035660244 -0.0035601119 -0.0042057118 0.008835631 -2.766006 0 435400 -2.766006 -2.766006 -2.6486458e-05 -8.6140976e-05 -8.868425e-05 9.5365851e-05 -2.766006 0 435499 -2.766006 -2.766006 -1.9108555e-07 -2.3004636e-06 -2.0175143e-06 3.7447213e-06 -2.766006 0 Loop time of 1.44245 on 1 procs for 708 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 = -2.76585060012 -2.76600597127 -2.76600597127 Force two-norm initial, final = 0.0235455 7.89346e-09 Force max component initial, final = 0.0226213 5.19407e-09 Final line search alpha, max atom move = 0.5 2.59703e-09 Iterations, force evaluations = 708 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3667 | 1.3667 | 1.3667 | 0.0 | 94.75 Neigh | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.07 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 1.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.04 Other | | 0.05636 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 435499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435499 -2.7673966 -2.7673966 -5.2124355 -0.19327463 -0.6127956 -14.831236 -2.7673966 0 435500 -2.7674015 -2.7674015 2.2038028 3.4622101 3.2026248 -0.053426519 -2.7674015 0 435600 -2.7675162 -2.7675162 -0.15857769 -0.84462249 0.59091543 -0.222026 -2.7675162 0 435700 -2.7675191 -2.7675191 0.0020771846 0.21083742 -0.10140328 -0.10320258 -2.7675191 0 435800 -2.7675193 -2.7675193 0.00013035159 -0.0725584 0.024115269 0.048834185 -2.7675193 0 435900 -2.7675194 -2.7675194 -0.038356984 -0.059211647 -0.03982996 -0.016029345 -2.7675194 0 436000 -2.7675194 -2.7675194 0.0098746841 0.011873707 0.010952528 0.0067978173 -2.7675194 0 436100 -2.7675194 -2.7675194 -0.00093604897 -0.00066561731 -0.0012529496 -0.00088958004 -2.7675194 0 436200 -2.7675194 -2.7675194 0.00020446931 0.0003004424 6.2323565e-05 0.00025064197 -2.7675194 0 436210 -2.7675194 -2.7675194 9.0355815e-07 -1.7012694e-05 2.154409e-05 -1.8207215e-06 -2.7675194 0 Loop time of 1.53192 on 1 procs for 711 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76739659279 -2.76751939504 -2.76751939504 Force two-norm initial, final = 0.0213221 4.84464e-08 Force max component initial, final = 0.0205609 2.98567e-08 Final line search alpha, max atom move = 0.5 1.49284e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 94.91 Neigh | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 1.19 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.04 Other | | 0.0581 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 436210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436210 -2.7685323 -2.7685323 -3.6249513 -0.30852247 -0.099485304 -10.466846 -2.7685323 0 436300 -2.7685926 -2.7685926 -0.16276057 -0.11900322 -0.35581997 -0.013458527 -2.7685926 0 436400 -2.7685932 -2.7685932 -0.0068694454 0.058247172 0.0039402374 -0.082795745 -2.7685932 0 436500 -2.7685932 -2.7685932 0.020813267 0.014827173 0.016104723 0.031507904 -2.7685932 0 436600 -2.7685932 -2.7685932 0.0045890885 0.0040222204 0.0057641849 0.0039808603 -2.7685932 0 436700 -2.7685932 -2.7685932 -8.0124093e-05 1.5165946e-05 4.9213126e-05 -0.00030475135 -2.7685932 0 436800 -2.7685932 -2.7685932 1.8478512e-05 3.4463419e-05 3.7369537e-05 -1.6397421e-05 -2.7685932 0 436829 -2.7685932 -2.7685932 4.7119823e-06 5.7809621e-05 5.919879e-05 -0.00010287246 -2.7685932 0 Loop time of 1.31735 on 1 procs for 619 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 = -2.76853227563 -2.76859324098 -2.76859324098 Force two-norm initial, final = 0.0150473 1.84663e-07 Force max component initial, final = 0.0145048 1.42566e-07 Final line search alpha, max atom move = 1 1.42566e-07 Iterations, force evaluations = 619 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 94.71 Neigh | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.09 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 1.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.05181 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436829 -2.7689925 -2.7689925 -1.4249757 -0.8558696 0.56600197 -3.9850596 -2.7689925 0 436900 -2.7690008 -2.7690008 -0.00060714499 0.28271782 -0.053940129 -0.23059912 -2.7690008 0 437000 -2.7690009 -2.7690009 -0.0059726698 -0.0025412658 -0.018016631 0.0026398877 -2.7690009 0 437100 -2.7690009 -2.7690009 0.0058216181 0.0044473411 0.0078677713 0.005149742 -2.7690009 0 437200 -2.7690009 -2.7690009 0.0027194938 0.0023916898 0.0032989121 0.0024678794 -2.7690009 0 437300 -2.7690009 -2.7690009 -3.5123616e-05 -6.0326058e-05 7.5059202e-05 -0.00012010399 -2.7690009 0 437389 -2.7690009 -2.7690009 -5.2865969e-06 -3.389864e-06 -7.0070141e-06 -5.4629125e-06 -2.7690009 0 Loop time of 1.18302 on 1 procs for 560 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 = -2.76899252352 -2.76900094825 -2.76900094825 Force two-norm initial, final = 0.00590104 1.3195e-08 Force max component initial, final = 0.00552093 9.7064e-09 Final line search alpha, max atom move = 1 9.7064e-09 Iterations, force evaluations = 560 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1246 | 1.1246 | 1.1246 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 1.17 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.04402 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 437389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437389 -2.7686724 -2.7686724 1.348169 -0.96742325 1.3600613 3.6518689 -2.7686724 0 437400 -2.7686781 -2.7686781 -0.10191643 -0.55370996 -0.70574273 0.9537034 -2.7686781 0 437500 -2.7686792 -2.7686792 -0.091750888 -0.079487939 -0.044907249 -0.15085748 -2.7686792 0 437600 -2.7686794 -2.7686794 0.019354761 0.033929694 0.052371886 -0.028237296 -2.7686794 0 437700 -2.7686794 -2.7686794 0.011224559 0.0020851783 0.0074858641 0.024102633 -2.7686794 0 437800 -2.7686794 -2.7686794 -0.00029861111 0.0050024915 -0.0091581992 0.0032598744 -2.7686794 0 437900 -2.7686794 -2.7686794 -0.0032595451 -0.0062848656 -0.0009554191 -0.0025383507 -2.7686794 0 438000 -2.7686794 -2.7686794 -0.0019056049 -0.002380105 -0.0011563198 -0.0021803898 -2.7686794 0 438100 -2.7686794 -2.7686794 4.4835555e-05 -0.00035134079 -0.00011128667 0.00059713413 -2.7686794 0 438200 -2.7686794 -2.7686794 0.00011080847 -2.1166722e-05 0.00029031429 6.327785e-05 -2.7686794 0 438300 -2.7686794 -2.7686794 0.00020542918 0.00035694297 0.00033174977 -7.240518e-05 -2.7686794 0 438400 -2.7686794 -2.7686794 1.7853516e-05 6.7854551e-05 -2.5995551e-05 1.1701549e-05 -2.7686794 0 438431 -2.7686794 -2.7686794 -9.8720125e-05 -0.00024852912 6.6157188e-05 -0.00011378844 -2.7686794 0 Loop time of 2.20382 on 1 procs for 1042 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 = -2.7686724219 -2.76867937255 -2.76867937255 Force two-norm initial, final = 0.00573859 4.03464e-07 Force max component initial, final = 0.00505884 3.44338e-07 Final line search alpha, max atom move = 1 3.44338e-07 Iterations, force evaluations = 1042 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0756 | 2.0756 | 2.0756 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041876 | 0.041876 | 0.041876 | 0.0 | 1.90 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.05 Other | | 0.08513 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438431 -2.767691 -2.767691 3.5132712 -1.7712686 1.9145105 10.396572 -2.767691 0 438500 -2.7677427 -2.7677427 0.79448807 1.1093894 0.88378906 0.39028573 -2.7677427 0 438600 -2.7677437 -2.7677437 0.07458558 0.063605444 0.070777015 0.08937428 -2.7677437 0 438700 -2.7677437 -2.7677437 0.0022452852 0.0032860478 0.0039372252 -0.00048741747 -2.7677437 0 438786 -2.7677437 -2.7677437 3.2986673e-09 1.3430627e-05 -1.5925775e-05 2.5050445e-06 -2.7677437 0 Loop time of 0.847431 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 = -2.76769103769 -2.76774370883 -2.76774370883 Force two-norm initial, final = 0.0153785 1.17614e-07 Force max component initial, final = 0.0144034 2.20667e-08 Final line search alpha, max atom move = 0.5 1.10333e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8024 | 0.8024 | 0.8024 | 0.0 | 94.69 Neigh | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.22 Comm | 0.0099659 | 0.0099659 | 0.0099659 | 0.0 | 1.18 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.05 Other | | 0.03275 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438786 -2.7663252 -2.7663252 5.0698707 -2.0068967 2.2443037 14.972205 -2.7663252 0 438800 -2.7664134 -2.7664134 -0.82326604 -1.6176041 -4.4094701 3.5572762 -2.7664134 0 438900 -2.7664292 -2.7664292 0.43486031 0.26741889 0.27025981 0.76690225 -2.7664292 0 439000 -2.7664294 -2.7664294 0.0091192354 0.0037747908 0.018951366 0.0046315491 -2.7664294 0 439100 -2.7664294 -2.7664294 -0.0087275523 -0.01813615 0.0066558029 -0.01470231 -2.7664294 0 439200 -2.7664294 -2.7664294 -0.00090946747 -0.00022694634 0.00027138511 -0.0027728412 -2.7664294 0 439300 -2.7664294 -2.7664294 -1.0469668e-06 -3.347745e-05 -4.4556237e-05 7.4892787e-05 -2.7664294 0 439400 -2.7664294 -2.7664294 3.3195776e-06 1.5762517e-05 1.252409e-05 -1.8327874e-05 -2.7664294 0 439456 -2.7664294 -2.7664294 8.2261242e-07 -9.0517699e-07 -3.3220686e-07 3.7052211e-06 -2.7664294 0 Loop time of 1.59293 on 1 procs for 670 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 = -2.76632518882 -2.76642939002 -2.76642939002 Force two-norm initial, final = 0.0219201 5.32263e-09 Force max component initial, final = 0.0207471 5.13401e-09 Final line search alpha, max atom move = 1 5.13401e-09 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5117 | 1.5117 | 1.5117 | 0.0 | 94.90 Neigh | 0.0030813 | 0.0030813 | 0.0030813 | 0.0 | 0.19 Comm | 0.01847 | 0.01847 | 0.01847 | 0.0 | 1.16 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.05888 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 439456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439456 -2.764844 -2.764844 5.9027011 -1.6410847 2.296251 17.052937 -2.764844 0 439500 -2.7649699 -2.7649699 0.716205 0.84008734 0.70653813 0.60198954 -2.7649699 0 439600 -2.7649742 -2.7649742 -0.21514835 0.11815368 -0.073443189 -0.69015553 -2.7649742 0 439700 -2.7649749 -2.7649749 -0.05056388 -0.11225119 -0.10004097 0.060600514 -2.7649749 0 439800 -2.764975 -2.764975 0.03623232 0.028463477 0.036345605 0.04388788 -2.764975 0 439900 -2.764975 -2.764975 0.0012299445 0.0045238867 0.0015681075 -0.0024021606 -2.764975 0 439998 -2.764975 -2.764975 2.6020013e-05 -0.00010084236 -4.3818463e-06 0.00018328425 -2.764975 0 Loop time of 1.3393 on 1 procs for 542 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 = -2.76484402601 -2.7649749888 -2.7649749888 Force two-norm initial, final = 0.0248104 4.85678e-07 Force max component initial, final = 0.0236382 2.5405e-07 Final line search alpha, max atom move = 1 2.5405e-07 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2698 | 1.2698 | 1.2698 | 0.0 | 94.81 Neigh | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.22 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 1.14 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.04 Other | | 0.05074 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 439998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439998 -2.763421 -2.763421 5.6745827 -2.0576956 2.1391769 16.942267 -2.763421 0 440000 -2.7634292 -2.7634292 0.37534267 2.1738948 1.5706903 -2.6185571 -2.7634292 0 440100 -2.7635479 -2.7635479 -0.064667049 -0.016976095 -0.10443106 -0.072593994 -2.7635479 0 440200 -2.7635481 -2.7635481 0.019275626 0.067864729 0.031306893 -0.041344745 -2.7635481 0 440300 -2.7635481 -2.7635481 -0.0042999634 -0.0058650232 0.0060181859 -0.013053053 -2.7635481 0 440400 -2.7635481 -2.7635481 -0.00076046094 -0.0006133882 -0.0010099097 -0.00065808491 -2.7635481 0 440500 -2.7635481 -2.7635481 0.00010035012 6.8928264e-06 0.00023043039 6.3727145e-05 -2.7635481 0 440532 -2.7635481 -2.7635481 0.00010478091 0.00015979923 -1.0402765e-05 0.00016494626 -2.7635481 0 Loop time of 1.18748 on 1 procs for 534 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 = -2.76342095405 -2.76354814967 -2.76354814967 Force two-norm initial, final = 0.0246769 3.27017e-07 Force max component initial, final = 0.0234939 2.28721e-07 Final line search alpha, max atom move = 1 2.28721e-07 Iterations, force evaluations = 534 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 93.48 Neigh | 0.0029199 | 0.0029199 | 0.0029199 | 0.0 | 0.25 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 1.20 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.04 Other | | 0.05961 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 440532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440532 -2.7621413 -2.7621413 5.0077725 -2.2067134 1.7341522 15.495879 -2.7621413 0 440600 -2.7622458 -2.7622458 -0.19623222 0.41905701 -0.96481896 -0.042934725 -2.7622458 0 440700 -2.7622477 -2.7622477 -0.0032260071 0.057779082 -0.020338331 -0.047118772 -2.7622477 0 440800 -2.7622479 -2.7622479 -0.079193053 -0.11171992 0.014114943 -0.13997418 -2.7622479 0 440900 -2.7622479 -2.7622479 -0.0068444931 -0.013817129 -0.0019097864 -0.0048065642 -2.7622479 0 441000 -2.7622479 -2.7622479 0.0034818949 0.0036467953 0.0031567408 0.0036421485 -2.7622479 0 441100 -2.7622479 -2.7622479 -0.0029474991 -0.0013483582 -0.0045458325 -0.0029483065 -2.7622479 0 441200 -2.7622479 -2.7622479 0.00082542589 -0.00015336127 0.0012693666 0.0013602723 -2.7622479 0 441243 -2.7622479 -2.7622479 -3.8034392e-07 -2.4083638e-07 -1.3555959e-06 4.5540053e-07 -2.7622479 0 Loop time of 1.7517 on 1 procs for 711 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76214132302 -2.76224793311 -2.76224793311 Force two-norm initial, final = 0.0225836 1.04723e-07 Force max component initial, final = 0.0214965 1.92253e-08 Final line search alpha, max atom move = 0.5 9.61265e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6371 | 1.6371 | 1.6371 | 0.0 | 93.46 Neigh | 0.0023923 | 0.0023923 | 0.0023923 | 0.0 | 0.14 Comm | 0.05105 | 0.05105 | 0.05105 | 0.0 | 2.91 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.04 Other | | 0.06033 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 441243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441243 -2.7610648 -2.7610648 4.4268279 -1.7589981 1.6443303 13.395152 -2.7610648 0 441300 -2.761142 -2.761142 0.22173529 0.13926463 0.028995664 0.49694559 -2.761142 0 441400 -2.7611438 -2.7611438 -0.0050487092 -0.029169395 -0.028638302 0.04266157 -2.7611438 0 441500 -2.7611439 -2.7611439 -0.027994368 -0.034239722 -0.026611857 -0.023131524 -2.7611439 0 441600 -2.761144 -2.761144 0.022058081 0.027756321 -0.016506263 0.054924186 -2.761144 0 441700 -2.761144 -2.761144 7.1873886e-05 -0.0080378304 -0.00095397688 0.009207429 -2.761144 0 441800 -2.761144 -2.761144 -0.00020374832 -0.00047295058 1.9630779e-05 -0.00015792515 -2.761144 0 441900 -2.761144 -2.761144 -4.2670963e-06 -1.8791113e-06 -4.6766081e-06 -6.2455696e-06 -2.761144 0 441947 -2.761144 -2.761144 -6.6135635e-08 1.897497e-07 6.9222563e-08 -4.5737917e-07 -2.761144 0 Loop time of 1.70416 on 1 procs for 704 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76106482085 -2.76114397322 -2.76114397322 Force two-norm initial, final = 0.0195118 1.94593e-09 Force max component initial, final = 0.0185893 6.3472e-10 Final line search alpha, max atom move = 0.5 3.1736e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 95.19 Neigh | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.10 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 1.10 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.06088 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441947 -2.760201 -2.760201 3.9217532 -1.0538896 1.4564465 11.362703 -2.760201 0 442000 -2.7602505 -2.7602505 -0.071809731 0.27837326 -0.25470305 -0.2390994 -2.7602505 0 442100 -2.7602553 -2.7602553 -0.24088595 -0.14222938 -0.30990805 -0.27052043 -2.7602553 0 442200 -2.7602559 -2.7602559 -0.015241525 -0.07739785 0.035177479 -0.0035042037 -2.7602559 0 442300 -2.760256 -2.760256 0.0026682443 0.10712287 -0.084391721 -0.014726419 -2.760256 0 442400 -2.760256 -2.760256 -5.0339665e-05 -4.0745669e-06 -0.00033577573 0.0001888313 -2.760256 0 442500 -2.760256 -2.760256 -0.00011873242 0.00028541804 -0.001234585 0.00059296971 -2.760256 0 442600 -2.760256 -2.760256 -2.9429355e-06 -3.2274571e-06 -1.8614101e-06 -3.7399392e-06 -2.760256 0 442662 -2.760256 -2.760256 8.4952583e-09 4.8397006e-07 1.0838834e-08 -4.6932312e-07 -2.760256 0 Loop time of 1.79572 on 1 procs for 715 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76020102125 -2.76025601386 -2.76025601386 Force two-norm initial, final = 0.0164589 2.01598e-09 Force max component initial, final = 0.0157738 6.72067e-10 Final line search alpha, max atom move = 0.5 3.36034e-10 Iterations, force evaluations = 715 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.711 | 1.711 | 1.711 | 0.0 | 95.28 Neigh | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.11 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 1.06 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.04 Other | | 0.0629 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442662 -2.7595631 -2.7595631 3.008812 -0.97843575 1.3810531 8.6238187 -2.7595631 0 442700 -2.7595927 -2.7595927 0.04130911 0.11096082 0.017005681 -0.0040391672 -2.7595927 0 442800 -2.7595946 -2.7595946 0.12167733 0.1726543 0.08217651 0.11020118 -2.7595946 0 442900 -2.7595948 -2.7595948 0.058419804 -0.0028923809 0.10678344 0.071368356 -2.7595948 0 443000 -2.7595948 -2.7595948 0.02380273 0.039352809 0.011902443 0.020152937 -2.7595948 0 443100 -2.7595948 -2.7595948 -0.00023365344 0.001541627 -0.002740673 0.00049808569 -2.7595948 0 443200 -2.7595948 -2.7595948 8.7616263e-05 3.7845107e-05 0.00016613226 5.8871426e-05 -2.7595948 0 443300 -2.7595948 -2.7595948 -3.4032322e-05 1.0305137e-07 -5.9532917e-05 -4.2667101e-05 -2.7595948 0 443400 -2.7595948 -2.7595948 -1.7250867e-05 1.3894152e-05 -8.5906914e-06 -5.7056061e-05 -2.7595948 0 443467 -2.7595948 -2.7595948 -3.4535019e-06 -7.612288e-07 7.0453319e-06 -1.6644609e-05 -2.7595948 0 Loop time of 2.016 on 1 procs for 805 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75956306789 -2.75959479356 -2.75959479356 Force two-norm initial, final = 0.0125599 2.53677e-08 Force max component initial, final = 0.0119751 2.31129e-08 Final line search alpha, max atom move = 1 2.31129e-08 Iterations, force evaluations = 805 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9204 | 1.9204 | 1.9204 | 0.0 | 95.26 Neigh | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.10 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 1.08 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.04 Other | | 0.07088 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443467 -2.7591447 -2.7591447 1.3899862 -0.92892843 0.27093165 4.8279555 -2.7591447 0 443500 -2.759156 -2.759156 0.043021256 -0.23192682 0.026378389 0.3346122 -2.759156 0 443600 -2.7591565 -2.7591565 -0.006460888 -0.010157357 -0.0070987076 -0.0021265992 -2.7591565 0 443700 -2.7591565 -2.7591565 0.0003844972 0.0014190146 5.0262447e-05 -0.00031578546 -2.7591565 0 443800 -2.7591565 -2.7591565 -1.4138112e-05 -1.4948304e-05 -8.9496062e-05 6.2030029e-05 -2.7591565 0 443803 -2.7591565 -2.7591565 -2.4295141e-05 -5.6128111e-05 -1.9075742e-05 2.3184294e-06 -2.7591565 0 Loop time of 0.757062 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75914470724 -2.75915650948 -2.75915650948 Force two-norm initial, final = 0.00709021 8.9901e-08 Force max component initial, final = 0.00670566 7.79682e-08 Final line search alpha, max atom move = 1 7.79682e-08 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71836 | 0.71836 | 0.71836 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089118 | 0.0089118 | 0.0089118 | 0.0 | 1.18 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.04 Other | | 0.0294 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443803 -2.7589369 -2.7589369 0.86154939 -0.32633278 0.26568869 2.6452923 -2.7589369 0 443900 -2.7589402 -2.7589402 -0.025842013 -0.0064648072 -0.050772501 -0.02028873 -2.7589402 0 444000 -2.7589402 -2.7589402 0.00016270259 0.00068387485 -0.00013447995 -6.1287125e-05 -2.7589402 0 444070 -2.7589402 -2.7589402 1.6220788e-05 4.267787e-05 -4.0074439e-06 9.9919391e-06 -2.7589402 0 Loop time of 0.621231 on 1 procs for 267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75893694522 -2.75894020823 -2.75894020823 Force two-norm initial, final = 0.00383984 7.72754e-08 Force max component initial, final = 0.00367453 5.92876e-08 Final line search alpha, max atom move = 1 5.92876e-08 Iterations, force evaluations = 267 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58981 | 0.58981 | 0.58981 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072556 | 0.0072556 | 0.0072556 | 0.0 | 1.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.04 Other | | 0.02386 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 444070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444070 -2.7589395 -2.7589395 0.0018671019 0.014430845 -0.0075437322 -0.001285807 -2.7589395 0 444080 -2.7589395 -2.7589395 -4.0624029e-07 -3.1522868e-06 1.881162e-06 5.2403979e-08 -2.7589395 0 Loop time of 0.0163751 on 1 procs for 10 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75893951466 -2.75893951467 -2.75893951467 Force two-norm initial, final = 2.27066e-05 8.32059e-08 Force max component initial, final = 2.0047e-05 2.50099e-08 Final line search alpha, max atom move = 0.5 1.25049e-08 Iterations, force evaluations = 10 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015538 | 0.015538 | 0.015538 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.04 Other | | 0.0006256 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 444080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444080 -2.7591512 -2.7591512 -0.83550169 0.34394852 -0.27238797 -2.5780656 -2.7591512 0 444100 -2.7591541 -2.7591541 0.25241469 0.1978621 -0.36131113 0.9206931 -2.7591541 0 444200 -2.7591544 -2.7591544 -0.015048053 -0.014113449 -0.020572151 -0.010458558 -2.7591544 0 444300 -2.7591544 -2.7591544 0.00011340595 0.00031187652 0.00035006077 -0.00032171944 -2.7591544 0 444400 -2.7591544 -2.7591544 2.9981883e-07 6.1371023e-07 -1.0605329e-06 1.3462792e-06 -2.7591544 0 444419 -2.7591544 -2.7591544 -5.3166785e-06 3.4024979e-06 -1.0496853e-05 -8.8556807e-06 -2.7591544 0 Loop time of 0.737338 on 1 procs for 339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75915118588 -2.75915438716 -2.75915438716 Force two-norm initial, final = 0.00374784 1.96967e-08 Force max component initial, final = 0.0035814 1.45811e-08 Final line search alpha, max atom move = 1 1.45811e-08 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69927 | 0.69927 | 0.69927 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087931 | 0.0087931 | 0.0087931 | 0.0 | 1.19 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.02883 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 444419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444419 -2.759573 -2.759573 -1.6487896 0.65720727 -0.53189767 -5.0716784 -2.759573 0 444500 -2.7595856 -2.7595856 0.019981449 0.0062831988 0.0031434912 0.050517656 -2.7595856 0 444600 -2.7595857 -2.7595857 0.011651362 0.020017292 -0.0039906686 0.018927464 -2.7595857 0 444700 -2.7595857 -2.7595857 0.00092449507 0.0020805498 0.00122608 -0.00053314452 -2.7595857 0 444800 -2.7595857 -2.7595857 -0.00021039302 0.0001232046 -0.00036261345 -0.00039177022 -2.7595857 0 444900 -2.7595857 -2.7595857 -2.9028357e-05 9.2381407e-05 -0.00011186888 -6.7597603e-05 -2.7595857 0 445000 -2.7595857 -2.7595857 8.493589e-08 2.9323386e-07 -1.4213567e-08 -2.4212622e-08 -2.7595857 0 445100 -2.7595857 -2.7595857 1.6748074e-09 4.1694281e-09 -1.2241338e-10 9.7740752e-10 -2.7595857 0 445121 -2.7595857 -2.7595857 -4.2474712e-10 -6.3879406e-10 -2.605077e-11 -6.0939654e-10 -2.7595857 0 Loop time of 1.59409 on 1 procs for 702 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 = -2.7595730279 -2.75958566616 -2.75958566616 Force two-norm initial, final = 0.00736957 1.25522e-12 Force max component initial, final = 0.00704499 8.87203e-13 Final line search alpha, max atom move = 1 8.87203e-13 Iterations, force evaluations = 702 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 94.93 Neigh | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 1.16 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.06047 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 445121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445121 -2.7602061 -2.7602061 -2.4331268 0.94903112 -0.78824119 -7.4601704 -2.7602061 0 445200 -2.7602328 -2.7602328 0.16602545 -0.071781008 -0.05927952 0.62913687 -2.7602328 0 445300 -2.7602339 -2.7602339 -0.024641006 -0.069798055 -0.11572456 0.1115996 -2.7602339 0 445400 -2.760234 -2.760234 -0.036572131 -0.023712063 -0.060581955 -0.025422376 -2.760234 0 445500 -2.760234 -2.760234 0.010672701 0.011734833 -0.0062103059 0.026493574 -2.760234 0 445600 -2.760234 -2.760234 0.013885356 0.013014662 0.014870629 0.013770777 -2.760234 0 445700 -2.760234 -2.760234 0.0016156403 0.0029209684 0.0044564188 -0.0025304663 -2.760234 0 445800 -2.760234 -2.760234 -0.00082816337 0.0012873326 -0.0008011118 -0.0029707109 -2.760234 0 445900 -2.760234 -2.760234 0.00054900036 8.2796588e-05 0.00075668633 0.00080751816 -2.760234 0 446000 -2.760234 -2.760234 -0.00021714012 -0.00022596687 -0.0001516104 -0.00027384309 -2.760234 0 446100 -2.760234 -2.760234 5.037826e-06 4.5005271e-06 5.7770473e-06 4.8359035e-06 -2.760234 0 446132 -2.760234 -2.760234 1.2178735e-06 7.9538552e-06 -2.2635646e-06 -2.0366702e-06 -2.760234 0 Loop time of 2.20205 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76020606632 -2.76023398158 -2.76023398158 Force two-norm initial, final = 0.0108391 1.20662e-08 Force max component initial, final = 0.0103614 1.10445e-08 Final line search alpha, max atom move = 1 1.10445e-08 Iterations, force evaluations = 1011 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0868 | 2.0868 | 2.0868 | 0.0 | 94.77 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.05 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 1.20 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.06 Other | | 0.08616 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446132 -2.7610507 -2.7610507 -2.8240222 1.6536526 -0.93591491 -9.1898043 -2.7610507 0 446200 -2.7610951 -2.7610951 -0.077981922 0.50958829 -0.20890434 -0.53462972 -2.7610951 0 446300 -2.761097 -2.761097 0.37762785 0.43615457 0.350173 0.34655597 -2.761097 0 446400 -2.7610972 -2.7610972 -0.0077506866 -0.060255473 -0.0038726426 0.040876056 -2.7610972 0 446500 -2.7610972 -2.7610972 0.016223702 -0.029228525 0.034543601 0.04335603 -2.7610972 0 446600 -2.7610972 -2.7610972 -0.0025778988 -0.0027904798 -0.0030054207 -0.0019377958 -2.7610972 0 446700 -2.7610972 -2.7610972 0.00036953478 0.0018008453 0.0007498248 -0.0014420657 -2.7610972 0 446800 -2.7610972 -2.7610972 1.7220299e-05 -8.2110154e-07 8.2219432e-06 4.4260056e-05 -2.7610972 0 446802 -2.7610972 -2.7610972 -4.2192921e-05 -2.8372257e-05 -4.5556679e-05 -5.2649828e-05 -2.7610972 0 Loop time of 1.51565 on 1 procs for 670 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 = -2.761050721 -2.76109719604 -2.76109719604 Force two-norm initial, final = 0.013482 1.08744e-07 Force max component initial, final = 0.0127611 7.31112e-08 Final line search alpha, max atom move = 1 7.31112e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 94.92 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.05 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 1.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.05763 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446802 -2.7621098 -2.7621098 -3.5205426 1.9837565 -1.3090585 -11.236326 -2.7621098 0 446900 -2.7621791 -2.7621791 -0.34132365 -0.60697673 -0.010175351 -0.40681888 -2.7621791 0 447000 -2.7621811 -2.7621811 0.018552803 0.052935392 -0.061391939 0.064114956 -2.7621811 0 447100 -2.7621812 -2.7621812 0.00033985056 0.0113587 0.004353437 -0.014692586 -2.7621812 0 447200 -2.7621812 -2.7621812 0.015033854 0.035875421 -0.013530071 0.022756212 -2.7621812 0 447300 -2.7621812 -2.7621812 7.3119015e-05 -1.9879851e-05 0.00018870402 5.0532875e-05 -2.7621812 0 447400 -2.7621812 -2.7621812 -1.0904464e-06 -2.7579974e-06 2.6557608e-08 -5.3989952e-07 -2.7621812 0 447500 -2.7621812 -2.7621812 3.0092899e-08 5.396088e-08 -7.0435318e-09 4.336135e-08 -2.7621812 0 447507 -2.7621812 -2.7621812 1.4670076e-08 -8.1069158e-09 2.4994316e-08 2.7122829e-08 -2.7621812 0 Loop time of 1.58635 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 = -2.76210984194 -2.76218119145 -2.76218119145 Force two-norm initial, final = 0.0164926 7.03784e-11 Force max component initial, final = 0.0155988 3.7654e-11 Final line search alpha, max atom move = 0.5 1.8827e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 94.71 Neigh | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.12 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 1.20 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.06205 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 447507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447507 -2.7633648 -2.7633648 -4.6354059 1.5611813 -1.9986864 -13.468713 -2.7633648 0 447600 -2.7634614 -2.7634614 0.098965251 0.17817795 -0.06202327 0.18074108 -2.7634614 0 447700 -2.7634617 -2.7634617 0.00040559511 -0.026267044 0.017204334 0.010279495 -2.7634617 0 447800 -2.7634617 -2.7634617 5.9142942e-05 0.0018157971 0.0087719926 -0.010410361 -2.7634617 0 447875 -2.7634617 -2.7634617 -1.8482256e-06 -2.9740172e-05 1.8225556e-05 5.9699393e-06 -2.7634617 0 Loop time of 0.831875 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 = -2.76336482724 -2.76346168068 -2.76346168068 Force two-norm initial, final = 0.0196502 2.39645e-07 Force max component initial, final = 0.0186919 4.16698e-08 Final line search alpha, max atom move = 0.5 2.08349e-08 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78672 | 0.78672 | 0.78672 | 0.0 | 94.57 Neigh | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.24 Comm | 0.010023 | 0.010023 | 0.010023 | 0.0 | 1.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.05 Other | | 0.0327 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447875 -2.7647684 -2.7647684 -5.1994415 1.1549417 -1.7815081 -14.971758 -2.7647684 0 447900 -2.7648753 -2.7648753 -0.5603125 -0.30513712 0.52401116 -1.8998115 -2.7648753 0 448000 -2.7648861 -2.7648861 -0.21258346 -0.17200013 -0.2206192 -0.24513106 -2.7648861 0 448100 -2.7648862 -2.7648862 -0.00071282777 -0.00013112811 -0.0065351645 0.0045278093 -2.7648862 0 448200 -2.7648862 -2.7648862 0.00085380943 0.00060871513 5.6357097e-05 0.0018963561 -2.7648862 0 448227 -2.7648862 -2.7648862 -6.8522338e-05 -2.9334418e-05 -3.1063467e-05 -0.00014516913 -2.7648862 0 Loop time of 0.755505 on 1 procs for 352 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 = -2.76476837393 -2.76488616392 -2.76488616392 Force two-norm initial, final = 0.0216604 3.52954e-07 Force max component initial, final = 0.0207701 2.01398e-07 Final line search alpha, max atom move = 1 2.01398e-07 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7162 | 0.7162 | 0.7162 | 0.0 | 94.80 Neigh | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.13 Comm | 0.0090444 | 0.0090444 | 0.0090444 | 0.0 | 1.20 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.05 Other | | 0.02886 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 448227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448227 -2.7662208 -2.7662208 -5.0691251 1.2998731 -1.9083875 -14.598861 -2.7662208 0 448300 -2.7663363 -2.7663363 -1.3422161 -0.42704411 -1.6069701 -1.992634 -2.7663363 0 448400 -2.7663381 -2.7663381 0.0064946304 0.0054420679 0.0091262834 0.0049155399 -2.7663381 0 448500 -2.7663382 -2.7663382 -0.0014624407 -0.0019701337 -0.0019675416 -0.00044964675 -2.7663382 0 448570 -2.7663382 -2.7663382 -0.0003078739 -0.00021264649 -0.00063649739 -7.4477808e-05 -2.7663382 0 Loop time of 0.758431 on 1 procs for 343 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76622079868 -2.76633815525 -2.76633815525 Force two-norm initial, final = 0.0212098 9.42748e-07 Force max component initial, final = 0.0202445 8.82361e-07 Final line search alpha, max atom move = 1 8.82361e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71873 | 0.71873 | 0.71873 | 0.0 | 94.77 Neigh | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.13 Comm | 0.0090227 | 0.0090227 | 0.0090227 | 0.0 | 1.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.05 Other | | 0.0293 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 448570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448570 -2.7675557 -2.7675557 -4.4063417 1.7111749 -1.9016845 -13.028516 -2.7675557 0 448600 -2.7676441 -2.7676441 0.1525736 -1.4837843 2.4856829 -0.54417775 -2.7676441 0 448700 -2.76765 -2.76765 -0.056867525 -0.10882074 -0.11704439 0.055262557 -2.76765 0 448800 -2.76765 -2.76765 -0.011497154 -0.0028470309 0.01548918 -0.047133612 -2.76765 0 448900 -2.76765 -2.76765 -0.00093133345 -0.0016399635 -0.0011119381 -4.2098646e-05 -2.76765 0 449000 -2.76765 -2.76765 -0.00053382834 -0.00093234362 -0.00060329792 -6.584348e-05 -2.76765 0 449100 -2.76765 -2.76765 -2.7598884e-05 -3.2628293e-05 -5.7886869e-05 7.7185112e-06 -2.76765 0 449187 -2.76765 -2.76765 -1.3123005e-06 -1.2243548e-06 -1.1868979e-06 -1.5256489e-06 -2.76765 0 Loop time of 1.31637 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 = -2.76755565193 -2.76765000775 -2.76765000775 Force two-norm initial, final = 0.0190524 3.7104e-09 Force max component initial, final = 0.0180598 2.11497e-09 Final line search alpha, max atom move = 1 2.11497e-09 Iterations, force evaluations = 617 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 94.66 Neigh | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.12 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 1.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.04 Other | | 0.05192 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449187 -2.7685354 -2.7685354 -3.5318161 1.0976711 -1.8008672 -9.8922522 -2.7685354 0 449200 -2.7685771 -2.7685771 -0.51285684 -0.85371991 -0.21428578 -0.47056482 -2.7685771 0 449300 -2.768586 -2.768586 0.20509225 0.36154214 0.12528023 0.12845437 -2.768586 0 449400 -2.7685869 -2.7685869 0.092180144 0.13883215 0.031651852 0.10605642 -2.7685869 0 449500 -2.7685869 -2.7685869 0.029124556 0.036496538 0.0057395247 0.045137606 -2.7685869 0 449600 -2.7685869 -2.7685869 -0.0024078143 0.0012397733 -0.0048076134 -0.003655603 -2.7685869 0 449700 -2.7685869 -2.7685869 -0.00231626 0.0078954565 -0.0045364828 -0.010307754 -2.7685869 0 449800 -2.7685869 -2.7685869 -0.0039890021 -0.0072197419 0.0018691606 -0.0066164249 -2.7685869 0 449900 -2.7685869 -2.7685869 -0.0019676887 -0.015733852 0.0085898423 0.0012409437 -2.7685869 0 450000 -2.7685869 -2.7685869 -1.0608194e-05 3.1034477e-05 -0.0017936659 0.0017308068 -2.7685869 0 450100 -2.7685869 -2.7685869 -8.8845036e-05 0.00022783141 -0.00051684769 2.2481166e-05 -2.7685869 0 450167 -2.7685869 -2.7685869 2.9509719e-05 -6.0848617e-05 -3.6100055e-05 0.00018547783 -2.7685869 0 Loop time of 2.2093 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76853537308 -2.76858694187 -2.76858694187 Force two-norm initial, final = 0.0144817 2.75951e-07 Force max component initial, final = 0.0137079 2.57034e-07 Final line search alpha, max atom move = 1 2.57034e-07 Iterations, force evaluations = 980 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0941 | 2.0941 | 2.0941 | 0.0 | 94.79 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.05 Comm | 0.026502 | 0.026502 | 0.026502 | 0.0 | 1.20 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.05 Other | | 0.08634 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 450167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450167 -2.7689271 -2.7689271 -0.98845348 1.4303099 -1.2915394 -3.104131 -2.7689271 0 450200 -2.7689328 -2.7689328 0.11797857 -0.02593786 0.22525147 0.1546221 -2.7689328 0 450300 -2.7689332 -2.7689332 0.016901578 0.031252981 -0.0029386118 0.022390364 -2.7689332 0 450400 -2.7689332 -2.7689332 0.014438944 -0.0073478644 0.027230141 0.023434556 -2.7689332 0 450500 -2.7689332 -2.7689332 0.0053784392 0.010565565 -0.0033002572 0.0088700103 -2.7689332 0 450600 -2.7689332 -2.7689332 -0.00062019473 0.00022370179 -0.00051149541 -0.0015727906 -2.7689332 0 450700 -2.7689332 -2.7689332 -0.00046216694 0.00011146037 -0.00043021267 -0.0010677485 -2.7689332 0 450800 -2.7689332 -2.7689332 -0.0002861081 -5.5051515e-05 -0.00019215492 -0.00061111788 -2.7689332 0 450900 -2.7689332 -2.7689332 -2.4473187e-06 -0.00022284033 0.00022255266 -7.0542861e-06 -2.7689332 0 450902 -2.7689332 -2.7689332 -1.7672651e-05 9.4591665e-05 -8.6517218e-05 -6.1092399e-05 -2.7689332 0 Loop time of 1.6185 on 1 procs for 735 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 = -2.76892713382 -2.76893320494 -2.76893320494 Force two-norm initial, final = 0.00523172 2.33828e-07 Force max component initial, final = 0.00430039 1.31024e-07 Final line search alpha, max atom move = 1 1.31024e-07 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5348 | 1.5348 | 1.5348 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019478 | 0.019478 | 0.019478 | 0.0 | 1.20 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.06329 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 450902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450902 -2.7685454 -2.7685454 1.4370369 0.82054019 -0.57991189 4.0704824 -2.7685454 0 451000 -2.7685538 -2.7685538 -0.17152811 -0.16695237 -0.20677246 -0.1408595 -2.7685538 0 451100 -2.7685539 -2.7685539 -0.015497571 0.00042799465 -0.021623637 -0.025297071 -2.7685539 0 451200 -2.7685539 -2.7685539 -0.0072635754 -0.0022163318 -0.0048920985 -0.014682296 -2.7685539 0 451300 -2.7685539 -2.7685539 -2.4103619e-05 0.00047057292 -0.00071554558 0.0001726618 -2.7685539 0 451400 -2.7685539 -2.7685539 -1.4931412e-05 -1.9345247e-05 -1.5548599e-05 -9.9003917e-06 -2.7685539 0 451500 -2.7685539 -2.7685539 -1.7786537e-05 -1.5012347e-05 -1.2146687e-05 -2.6200577e-05 -2.7685539 0 451600 -2.7685539 -2.7685539 -5.0845335e-10 -1.9875789e-06 2.4764653e-06 -4.9041182e-07 -2.7685539 0 451608 -2.7685539 -2.7685539 -4.9631804e-11 -5.389111e-08 3.3972182e-08 1.9770032e-08 -2.7685539 0 Loop time of 1.90244 on 1 procs for 706 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76854543796 -2.76855391844 -2.76855391844 Force two-norm initial, final = 0.00601831 4.66754e-10 Force max component initial, final = 0.00563877 7.46613e-11 Final line search alpha, max atom move = 0.5 3.73307e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8239 | 1.8239 | 1.8239 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 0.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.04 Other | | 0.05949 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451608 -2.7674428 -2.7674428 4.1777187 0.29916597 0.58200452 11.651986 -2.7674428 0 451700 -2.7675067 -2.7675067 -0.2542932 -0.092936033 -0.21997808 -0.4499655 -2.7675067 0 451800 -2.7675081 -2.7675081 0.028209335 0.02232422 -0.043245694 0.10554948 -2.7675081 0 451900 -2.7675082 -2.7675082 0.019838917 0.093878228 0.031934945 -0.066296421 -2.7675082 0 452000 -2.7675082 -2.7675082 0.0013724734 0.0054571956 -0.0023241679 0.00098439261 -2.7675082 0 452100 -2.7675082 -2.7675082 0.0034041307 0.0023955333 0.0058623209 0.0019545379 -2.7675082 0 452200 -2.7675082 -2.7675082 0.0020789071 0.0012174034 0.0029612916 0.0020580264 -2.7675082 0 452300 -2.7675082 -2.7675082 0.00012051906 0.00025489499 -0.00016289551 0.0002695577 -2.7675082 0 452400 -2.7675082 -2.7675082 0.00012251482 0.00013410918 -0.00024656581 0.0004800011 -2.7675082 0 452496 -2.7675082 -2.7675082 -9.1353081e-05 -7.3820629e-06 -0.00010022661 -0.00016645057 -2.7675082 0 Loop time of 2.4433 on 1 procs for 888 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76744275546 -2.767508197 -2.767508197 Force two-norm initial, final = 0.016778 2.88041e-07 Force max component initial, final = 0.0161428 2.30591e-07 Final line search alpha, max atom move = 1 2.30591e-07 Iterations, force evaluations = 888 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2854 | 2.2854 | 2.2854 | 0.0 | 93.54 Neigh | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.08 Comm | 0.023019 | 0.023019 | 0.023019 | 0.0 | 0.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.132 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452496 -2.7658855 -2.7658855 6.0334336 0.098907489 0.73737116 17.264022 -2.7658855 0 452500 -2.7659226 -2.7659226 -10.931347 -19.630769 -21.413223 8.2499507 -2.7659226 0 452600 -2.7660206 -2.7660206 0.77823332 0.3058477 1.6143932 0.41445908 -2.7660206 0 452700 -2.766022 -2.766022 -0.020508685 0.070752763 -0.014072609 -0.11820621 -2.766022 0 452800 -2.7660221 -2.7660221 -0.054209402 -0.032341486 -0.061406373 -0.068880347 -2.7660221 0 452900 -2.7660221 -2.7660221 0.0021507053 0.0016598944 0.002113371 0.0026788503 -2.7660221 0 453000 -2.7660221 -2.7660221 0.00088585142 0.00200993 0.00029880874 0.0003488155 -2.7660221 0 453068 -2.7660221 -2.7660221 -4.0566594e-05 -2.3394502e-05 -5.8058217e-05 -4.0247063e-05 -2.7660221 0 Loop time of 1.41048 on 1 procs for 572 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 = -2.76588553963 -2.76602207225 -2.76602207225 Force two-norm initial, final = 0.0248347 1.05216e-07 Force max component initial, final = 0.0239242 8.04837e-08 Final line search alpha, max atom move = 1 8.04837e-08 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 94.53 Neigh | 0.004643 | 0.004643 | 0.004643 | 0.0 | 0.33 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 1.19 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.04 Other | | 0.05488 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 453068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453068 -2.7641553 -2.7641553 6.4233284 -0.90228108 0.5186562 19.65361 -2.7641553 0 453100 -2.7643214 -2.7643214 0.016293767 -0.46663448 0.077608376 0.4379074 -2.7643214 0 453200 -2.7643339 -2.7643339 0.040143844 -0.089454278 -0.012687174 0.22257298 -2.7643339 0 453300 -2.7643339 -2.7643339 0.032940451 -0.0082797128 0.024026938 0.083074129 -2.7643339 0 453400 -2.7643339 -2.7643339 0.0064383151 0.0023324457 0.0062261646 0.010756335 -2.7643339 0 453500 -2.7643339 -2.7643339 -7.113108e-05 -2.0385365e-05 -5.4935633e-05 -0.00013807224 -2.7643339 0 453600 -2.7643339 -2.7643339 -6.947467e-05 -4.9115422e-05 6.5769316e-05 -0.0002250779 -2.7643339 0 453631 -2.7643339 -2.7643339 2.79049e-05 8.1423887e-05 -1.1121593e-05 1.3412405e-05 -2.7643339 0 Loop time of 1.4226 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76415532216 -2.76433393209 -2.76433393209 Force two-norm initial, final = 0.0283085 1.77419e-07 Force max component initial, final = 0.0272462 1.12945e-07 Final line search alpha, max atom move = 1 1.12945e-07 Iterations, force evaluations = 563 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 94.55 Neigh | 0.0051527 | 0.0051527 | 0.0051527 | 0.0 | 0.36 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 1.18 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.04 Other | | 0.05482 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 453631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453631 -2.7624561 -2.7624561 7.0687312 -0.79087 1.2009308 20.796133 -2.7624561 0 453700 -2.7626415 -2.7626415 -0.90680488 -1.6922979 -0.80282117 -0.22529559 -2.7626415 0 453800 -2.7626467 -2.7626467 -0.2608398 -0.31884057 -0.31318114 -0.15049769 -2.7626467 0 453900 -2.7626468 -2.7626468 0.048567073 0.081222931 0.0086787516 0.055799535 -2.7626468 0 454000 -2.7626468 -2.7626468 0.012747543 -0.0096221046 0.052712706 -0.0048479717 -2.7626468 0 454100 -2.7626468 -2.7626468 -0.0075521354 -0.0087360761 -0.0080641182 -0.0058562117 -2.7626468 0 454200 -2.7626468 -2.7626468 0.00026753441 0.00041352686 0.00012287419 0.00026620216 -2.7626468 0 454281 -2.7626468 -2.7626468 1.1173954e-05 4.7274717e-05 -1.2736872e-05 -1.0159841e-06 -2.7626468 0 Loop time of 1.64079 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76245607301 -2.76264681018 -2.76264681018 Force two-norm initial, final = 0.0299292 7.0587e-08 Force max component initial, final = 0.028843 6.5607e-08 Final line search alpha, max atom move = 1 6.5607e-08 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5534 | 1.5534 | 1.5534 | 0.0 | 94.67 Neigh | 0.0046163 | 0.0046163 | 0.0046163 | 0.0 | 0.28 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 1.17 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.06283 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 454281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454281 -2.7619042 -2.7619042 2.5933112 0.78383227 -0.90499871 7.9011002 -2.7619042 0 454300 -2.7619315 -2.7619315 -1.3123638 -1.8101807 -1.3939481 -0.73296247 -2.7619315 0 454400 -2.7619346 -2.7619346 -0.019390503 -0.053089356 -0.026659636 0.021577482 -2.7619346 0 454500 -2.7619347 -2.7619347 -0.0012033959 -0.0067350554 -0.004645914 0.0077707817 -2.7619347 0 454600 -2.7619347 -2.7619347 6.9930828e-05 0.0033938039 -0.0098278926 0.0066438811 -2.7619347 0 454700 -2.7619347 -2.7619347 0.0017898866 0.0022746661 0.0022368587 0.00085813507 -2.7619347 0 454800 -2.7619347 -2.7619347 -0.0001625886 -0.00040857978 0.00016941676 -0.00024860277 -2.7619347 0 454900 -2.7619347 -2.7619347 -0.00012144803 -0.00051305264 0.00015364193 -4.9333796e-06 -2.7619347 0 455000 -2.7619347 -2.7619347 -0.00018311692 -0.00031075373 -5.4783852e-05 -0.00018381319 -2.7619347 0 455100 -2.7619347 -2.7619347 3.7052524e-05 2.7960832e-05 4.3973816e-05 3.9222924e-05 -2.7619347 0 455200 -2.7619347 -2.7619347 -1.4220925e-05 -1.8169397e-05 -1.1004556e-05 -1.3488822e-05 -2.7619347 0 455263 -2.7619347 -2.7619347 -1.2635329e-05 -2.3701057e-05 -1.4549925e-06 -1.2749937e-05 -2.7619347 0 Loop time of 3.92879 on 1 procs for 982 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76190423416 -2.76193466318 -2.76193466318 Force two-norm initial, final = 0.0114977 3.80735e-08 Force max component initial, final = 0.0109638 3.28942e-08 Final line search alpha, max atom move = 1 3.28942e-08 Iterations, force evaluations = 982 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7434 | 3.7434 | 3.7434 | 0.0 | 95.28 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.05 Comm | 0.042658 | 0.042658 | 0.042658 | 0.0 | 1.09 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.014845 | 0.014845 | 0.014845 | 0.0 | 0.38 Other | | 0.1255 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 455263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455263 -2.7601881 -2.7601881 6.3750775 -1.6085511 0.7387066 19.995077 -2.7601881 0 455300 -2.760348 -2.760348 -0.51229745 0.00047267752 -1.7345231 0.19715807 -2.760348 0 455400 -2.7603582 -2.7603582 -0.20361885 -0.3014466 -0.20433102 -0.10507891 -2.7603582 0 455500 -2.7603586 -2.7603586 -0.051870028 -0.12836497 -0.037005903 0.0097607889 -2.7603586 0 455600 -2.7603586 -2.7603586 -0.0027647016 -0.0081875709 -0.00060096952 0.00049443561 -2.7603586 0 455700 -2.7603586 -2.7603586 -0.0002609254 -1.7121429e-06 0.0017887881 -0.0025698521 -2.7603586 0 455800 -2.7603586 -2.7603586 0.00047311815 0.00030789049 0.00052708917 0.00058437478 -2.7603586 0 455900 -2.7603586 -2.7603586 -5.1590469e-05 -0.00010444691 -0.00018047249 0.00013014799 -2.7603586 0 455970 -2.7603586 -2.7603586 1.1006705e-08 -7.8598142e-08 1.1540481e-07 -3.7865549e-09 -2.7603586 0 Loop time of 2.49772 on 1 procs for 707 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76018810748 -2.76035861968 -2.76035861968 Force two-norm initial, final = 0.0288019 2.37326e-09 Force max component initial, final = 0.0277512 5.25414e-10 Final line search alpha, max atom move = 0.5 2.62707e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.364 | 2.364 | 2.364 | 0.0 | 94.64 Neigh | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.09 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 0.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.03 Other | | 0.1118 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 455970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455970 -2.7588549 -2.7588549 5.9129609 -1.4227762 0.94454092 18.217118 -2.7588549 0 456000 -2.7589813 -2.7589813 0.79949025 -0.0091600712 1.7180985 0.68953233 -2.7589813 0 456100 -2.758992 -2.758992 -0.072570833 -0.10846046 -0.038307952 -0.070944085 -2.758992 0 456200 -2.7589921 -2.7589921 0.024885671 0.018194922 0.014395278 0.042066814 -2.7589921 0 456300 -2.7589922 -2.7589922 -0.0099730727 -8.5016137e-05 -0.0073424918 -0.02249171 -2.7589922 0 456400 -2.7589922 -2.7589922 0.0058197423 0.016333653 0.0021974092 -0.0010718353 -2.7589922 0 456500 -2.7589922 -2.7589922 0.0016734799 0.0027975513 0.00030610242 0.0019167859 -2.7589922 0 456600 -2.7589922 -2.7589922 4.2157285e-05 0.00011157798 -3.9378705e-05 5.4272586e-05 -2.7589922 0 456677 -2.7589922 -2.7589922 5.4237823e-06 -3.7939289e-06 1.0840961e-05 9.2243151e-06 -2.7589922 0 Loop time of 1.64764 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 = -2.75885486583 -2.75899216852 -2.75899216852 Force two-norm initial, final = 0.0262103 2.52754e-08 Force max component initial, final = 0.0252954 1.5059e-08 Final line search alpha, max atom move = 0.5 7.5295e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 94.65 Neigh | 0.0032001 | 0.0032001 | 0.0032001 | 0.0 | 0.19 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 1.19 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.05 Other | | 0.06442 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 456677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456677 -2.7577468 -2.7577468 4.8177641 -1.2699224 0.65633034 15.066884 -2.7577468 0 456700 -2.7578349 -2.7578349 0.70409374 1.1444603 0.45709086 0.51073006 -2.7578349 0 456800 -2.7578434 -2.7578434 0.39802165 1.1025393 0.083081407 0.0084442446 -2.7578434 0 456900 -2.7578439 -2.7578439 0.0032453646 0.032402796 -0.0078017856 -0.014864916 -2.7578439 0 457000 -2.7578439 -2.7578439 -0.02549396 0.0061304762 -0.02188185 -0.060730506 -2.7578439 0 457100 -2.7578439 -2.7578439 0.0020633294 0.00029608849 0.0032122391 0.0026816607 -2.7578439 0 457200 -2.7578439 -2.7578439 0.00046702716 -0.00077447405 0.0016423036 0.00053325193 -2.7578439 0 457300 -2.7578439 -2.7578439 1.8374745e-05 -2.9296983e-05 0.00011378333 -2.9362114e-05 -2.7578439 0 457387 -2.7578439 -2.7578439 -3.5388074e-07 -1.1781302e-06 2.026962e-07 -8.6208231e-08 -2.7578439 0 Loop time of 2.15407 on 1 procs for 710 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75774675492 -2.75784393773 -2.75784393773 Force two-norm initial, final = 0.0217027 1.95862e-09 Force max component initial, final = 0.0209302 1.63729e-09 Final line search alpha, max atom move = 0.5 8.18644e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0346 | 2.0346 | 2.0346 | 0.0 | 94.46 Neigh | 0.0026355 | 0.0026355 | 0.0026355 | 0.0 | 0.12 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 0.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.04 Other | | 0.09583 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 457387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457387 -2.756848 -2.756848 3.5385977 -1.4060278 0.28874015 11.733081 -2.756848 0 457400 -2.7569003 -2.7569003 0.48160592 2.1851192 0.39701031 -1.1373118 -2.7569003 0 457500 -2.7569124 -2.7569124 -0.089181426 0.20816649 -0.041008663 -0.4347021 -2.7569124 0 457600 -2.7569126 -2.7569126 -0.019573023 0.006226146 -0.015626884 -0.049318331 -2.7569126 0 457700 -2.7569127 -2.7569127 -0.038850864 -0.022318806 -0.042632599 -0.051601186 -2.7569127 0 457800 -2.7569127 -2.7569127 0.0010456726 0.0020840976 0.0024167743 -0.0013638543 -2.7569127 0 457900 -2.7569127 -2.7569127 9.8978871e-06 -8.2773472e-06 -5.7603287e-06 4.3731337e-05 -2.7569127 0 457937 -2.7569127 -2.7569127 -1.1266735e-05 -2.6585906e-06 -9.0196925e-06 -2.2121921e-05 -2.7569127 0 Loop time of 1.24278 on 1 procs for 550 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75684795968 -2.75691272605 -2.75691272605 Force two-norm initial, final = 0.0169778 3.47158e-08 Force max component initial, final = 0.0163051 3.0742e-08 Final line search alpha, max atom move = 1 3.0742e-08 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.181 | 1.181 | 1.181 | 0.0 | 95.03 Neigh | 0.003207 | 0.003207 | 0.003207 | 0.0 | 0.26 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 1.12 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.04 Other | | 0.04407 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457937 -2.7561645 -2.7561645 2.6142677 -1.1898653 0.15381401 8.8788544 -2.7561645 0 458000 -2.7561986 -2.7561986 -0.14856305 0.25533222 0.19536443 -0.89638579 -2.7561986 0 458100 -2.7562007 -2.7562007 -0.023802333 -0.13988288 0.14210979 -0.073633909 -2.7562007 0 458200 -2.7562009 -2.7562009 0.044365361 0.021835792 0.022702105 0.088558184 -2.7562009 0 458300 -2.7562009 -2.7562009 0.0048400827 -0.0099853107 0.0058781214 0.018627437 -2.7562009 0 458400 -2.7562009 -2.7562009 0.00052167963 0.00054067718 0.0012838564 -0.00025949468 -2.7562009 0 458500 -2.7562009 -2.7562009 9.4601142e-06 1.2242793e-05 -4.3367314e-05 5.9504864e-05 -2.7562009 0 458600 -2.7562009 -2.7562009 -3.0412566e-07 -7.2325424e-08 -2.3322292e-08 -8.1672926e-07 -2.7562009 0 458643 -2.7562009 -2.7562009 -3.3718001e-10 1.0410961e-10 -7.6841265e-10 -3.4723699e-10 -2.7562009 0 Loop time of 1.49395 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 = -2.75616445355 -2.75620094201 -2.75620094201 Force two-norm initial, final = 0.0128745 6.08125e-11 Force max component initial, final = 0.0123425 1.56739e-11 Final line search alpha, max atom move = 0.5 7.83693e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 94.63 Neigh | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 0.13 Comm | 0.018242 | 0.018242 | 0.018242 | 0.0 | 1.22 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.05 Other | | 0.0592 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458643 -2.7556811 -2.7556811 2.0850708 -0.65850339 0.2746797 6.639036 -2.7556811 0 458700 -2.7556997 -2.7556997 -0.07460047 0.10057893 -0.24371798 -0.080662365 -2.7556997 0 458800 -2.7557006 -2.7557006 0.096180699 0.15653335 0.077893649 0.0541151 -2.7557006 0 458900 -2.7557006 -2.7557006 -0.0041239262 -0.0075615068 0.0010936152 -0.0059038869 -2.7557006 0 459000 -2.7557006 -2.7557006 -0.0051435667 -0.0050666209 -0.0050552768 -0.0053088022 -2.7557006 0 459100 -2.7557006 -2.7557006 0.00086120761 0.0013894338 0.00034311609 0.00085107291 -2.7557006 0 459117 -2.7557006 -2.7557006 -4.6606951e-05 -2.6594975e-05 0.00016498191 -0.00027820779 -2.7557006 0 Loop time of 1.00922 on 1 procs for 474 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 = -2.75568107067 -2.7557006428 -2.7557006428 Force two-norm initial, final = 0.00957065 5.95357e-07 Force max component initial, final = 0.00923091 3.8682e-07 Final line search alpha, max atom move = 1 3.8682e-07 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95656 | 0.95656 | 0.95656 | 0.0 | 94.78 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Comm | 0.012183 | 0.012183 | 0.012183 | 0.0 | 1.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.0391 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 459117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459117 -2.7553967 -2.7553967 1.2281209 -0.39109305 0.15578184 3.919674 -2.7553967 0 459200 -2.7554035 -2.7554035 0.054067154 0.13034583 0.03313304 -0.0012774037 -2.7554035 0 459300 -2.7554036 -2.7554036 0.0027662712 0.0097984343 0.0010945899 -0.0025942106 -2.7554036 0 459400 -2.7554036 -2.7554036 -0.0010665713 0.0033975497 -0.0015380251 -0.0050592385 -2.7554036 0 459438 -2.7554036 -2.7554036 0.00021897294 0.0002894686 0.00032850591 3.8944307e-05 -2.7554036 0 Loop time of 0.659128 on 1 procs for 321 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 = -2.75539665331 -2.75540358773 -2.75540358773 Force two-norm initial, final = 0.00565019 6.36494e-07 Force max component initial, final = 0.00545086 4.56877e-07 Final line search alpha, max atom move = 1 4.56877e-07 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62515 | 0.62515 | 0.62515 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079103 | 0.0079103 | 0.0079103 | 0.0 | 1.20 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.05 Other | | 0.02571 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459438 -2.7553053 -2.7553053 0.40052767 -0.1178054 0.041203249 1.2781851 -2.7553053 0 459500 -2.755306 -2.755306 0.048472576 0.03625109 0.063343611 0.045823028 -2.755306 0 459600 -2.755306 -2.755306 0.023175468 0.048057984 0.034832688 -0.013364269 -2.755306 0 459700 -2.755306 -2.755306 -0.0016340883 0.0044365353 -0.002245861 -0.0070929393 -2.755306 0 459800 -2.755306 -2.755306 -0.001226098 -0.0012310597 -0.001290984 -0.0011562503 -2.755306 0 459900 -2.755306 -2.755306 0.00087452383 0.0004037539 0.0014940497 0.00072576793 -2.755306 0 460000 -2.755306 -2.755306 -4.3254697e-05 -4.5297182e-05 -5.1544563e-05 -3.2922346e-05 -2.755306 0 460073 -2.755306 -2.755306 9.9356492e-06 3.8120751e-06 1.6592518e-05 9.4023541e-06 -2.755306 0 Loop time of 1.34996 on 1 procs for 635 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 = -2.75530529308 -2.75530604452 -2.75530604452 Force two-norm initial, final = 0.00184087 2.73186e-08 Force max component initial, final = 0.00177768 2.30774e-08 Final line search alpha, max atom move = 1 2.30774e-08 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.268 | 1.268 | 1.268 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031792 | 0.031792 | 0.031792 | 0.0 | 2.36 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.04948 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460073 -2.7554059 -2.7554059 -0.40337262 0.15006894 -0.07006023 -1.2901266 -2.7554059 0 460100 -2.7554066 -2.7554066 0.10510373 0.19854314 -0.0064728913 0.12324095 -2.7554066 0 460200 -2.7554067 -2.7554067 -0.013194037 0.0041572153 -0.029271809 -0.014467517 -2.7554067 0 460300 -2.7554067 -2.7554067 -0.0046944155 -0.0061916106 -0.0022897451 -0.0056018908 -2.7554067 0 460400 -2.7554067 -2.7554067 0.00015477227 -0.00050008342 0.00060095862 0.00036344159 -2.7554067 0 460434 -2.7554067 -2.7554067 4.1367663e-06 1.6008166e-05 2.640577e-05 -3.0003637e-05 -2.7554067 0 Loop time of 0.856359 on 1 procs for 361 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75540590952 -2.75540668454 -2.75540668454 Force two-norm initial, final = 0.00186351 6.9406e-08 Force max component initial, final = 0.00179435 4.17301e-08 Final line search alpha, max atom move = 0.5 2.0865e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81791 | 0.81791 | 0.81791 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089159 | 0.0089159 | 0.0089159 | 0.0 | 1.04 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.04 Other | | 0.02912 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460434 -2.7556999 -2.7556999 -1.1883996 0.40447933 -0.17796723 -3.7917108 -2.7556999 0 460500 -2.7557066 -2.7557066 -0.04734535 -0.027480887 -0.061260075 -0.053295087 -2.7557066 0 460600 -2.7557068 -2.7557068 -0.010692576 -0.014595169 -0.0020400372 -0.015442523 -2.7557068 0 460700 -2.7557068 -2.7557068 -0.0027944556 -0.0049549025 -0.0019305704 -0.0014978939 -2.7557068 0 460800 -2.7557068 -2.7557068 -0.00082343916 -0.0034104717 0.00046071229 0.00047944196 -2.7557068 0 460900 -2.7557068 -2.7557068 9.361132e-05 -0.00094738495 -0.00055205414 0.0017802731 -2.7557068 0 461000 -2.7557068 -2.7557068 0.00031738187 0.00069743423 -0.00042719303 0.0006819044 -2.7557068 0 461100 -2.7557068 -2.7557068 0.00049569392 0.00018579615 0.00043653044 0.00086475516 -2.7557068 0 461141 -2.7557068 -2.7557068 1.2952982e-06 9.9185033e-07 4.1064882e-06 -1.2124441e-06 -2.7557068 0 Loop time of 1.63625 on 1 procs for 707 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75569994367 -2.75570678024 -2.75570678024 Force two-norm initial, final = 0.00547017 1.92356e-07 Force max component initial, final = 0.00527345 3.10263e-08 Final line search alpha, max atom move = 0.5 1.55132e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 1.11 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.04 Other | | 0.05911 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461141 -2.7561912 -2.7561912 -1.9593568 0.63653106 -0.28339546 -6.231206 -2.7561912 0 461200 -2.7562097 -2.7562097 0.31172371 0.49456609 0.78726124 -0.3466562 -2.7562097 0 461300 -2.75621 -2.75621 0.0023163421 -0.00013210243 0.0062525802 0.00082854861 -2.75621 0 461400 -2.75621 -2.75621 0.0029744405 0.0007353189 0.0086376164 -0.00044961375 -2.75621 0 461496 -2.75621 -2.75621 -1.3976782e-07 -1.1458977e-07 -1.3150774e-08 -2.9156291e-07 -2.75621 0 Loop time of 0.74529 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 = -2.75619116252 -2.75621000065 -2.75621000065 Force two-norm initial, final = 0.00898567 3.63217e-08 Force max component initial, final = 0.00866536 8.32836e-09 Final line search alpha, max atom move = 0.5 4.16418e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 94.65 Neigh | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.11 Comm | 0.0096655 | 0.0096655 | 0.0096655 | 0.0 | 1.30 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.05 Other | | 0.02897 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 461496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461496 -2.756885 -2.756885 -2.7183458 0.83711399 -0.38609895 -8.6060525 -2.756885 0 461500 -2.7569072 -2.7569072 -5.285143 -9.5037035 -1.845853 -4.5058725 -2.7569072 0 461600 -2.7569217 -2.7569217 -0.062864308 -0.12699495 -0.064958271 0.0033602928 -2.7569217 0 461700 -2.7569217 -2.7569217 -0.0058421065 -0.0058248029 -0.0090817042 -0.0026198125 -2.7569217 0 461800 -2.7569217 -2.7569217 -0.0038207267 0.0020583463 -0.0072277051 -0.0062928213 -2.7569217 0 461900 -2.7569217 -2.7569217 0.00093961342 0.0024279381 0.0014672454 -0.0010763432 -2.7569217 0 462000 -2.7569217 -2.7569217 -0.00010423331 0.00013087004 -0.00042260793 -2.096205e-05 -2.7569217 0 462100 -2.7569217 -2.7569217 0.00014617826 3.5474021e-05 0.0002991947 0.00010386607 -2.7569217 0 462200 -2.7569217 -2.7569217 1.7004787e-06 -5.7989852e-05 9.4360657e-05 -3.1269369e-05 -2.7569217 0 462222 -2.7569217 -2.7569217 -8.461042e-06 -3.2002888e-06 -1.9767674e-05 -2.4151633e-06 -2.7569217 0 Loop time of 1.54228 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 = -2.75688503119 -2.75692171921 -2.75692171921 Force two-norm initial, final = 0.0124055 3.20604e-08 Force max component initial, final = 0.0119658 2.74789e-08 Final line search alpha, max atom move = 0.5 1.37395e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4618 | 1.4618 | 1.4618 | 0.0 | 94.78 Neigh | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Comm | 0.018537 | 0.018537 | 0.018537 | 0.0 | 1.20 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.04 Other | | 0.06033 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 462222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462222 -2.7577904 -2.7577904 -3.112679 1.4421252 -0.40263917 -10.377523 -2.7577904 0 462300 -2.7578462 -2.7578462 0.23679638 0.027365312 0.40282396 0.28019987 -2.7578462 0 462400 -2.7578475 -2.7578475 -0.024414106 -0.03068296 -0.039851057 -0.0027083009 -2.7578475 0 462500 -2.7578476 -2.7578476 -0.00057225397 9.8055913e-05 0.0019307581 -0.0037455759 -2.7578476 0 462600 -2.7578476 -2.7578476 -0.00013140819 -0.00011090917 -7.3630117e-05 -0.00020968528 -2.7578476 0 462700 -2.7578476 -2.7578476 4.8777273e-05 -1.8863078e-05 5.9991574e-05 0.00010520332 -2.7578476 0 462747 -2.7578476 -2.7578476 -1.3589053e-07 -3.9932414e-07 -7.2068829e-07 7.1234084e-07 -2.7578476 0 Loop time of 1.08679 on 1 procs for 525 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75779035582 -2.75784755258 -2.75784755258 Force two-norm initial, final = 0.0150593 1.58347e-09 Force max component initial, final = 0.0144254 1.00152e-09 Final line search alpha, max atom move = 1 1.00152e-09 Iterations, force evaluations = 525 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 94.78 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.07 Comm | 0.013214 | 0.013214 | 0.013214 | 0.0 | 1.22 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.04 Other | | 0.04214 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 462747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462747 -2.7589155 -2.7589155 -3.8466448 1.5388512 -0.49734848 -12.581437 -2.7589155 0 462800 -2.7589984 -2.7589984 0.19525704 0.20028897 0.2329075 0.15257465 -2.7589984 0 462900 -2.7590005 -2.7590005 0.011418399 0.016603245 0.025743524 -0.0080915706 -2.7590005 0 463000 -2.7590005 -2.7590005 0.018042523 0.010009482 0.025962976 0.01815511 -2.7590005 0 463100 -2.7590005 -2.7590005 0.0032973718 -0.018615328 0.00073587414 0.027771569 -2.7590005 0 463200 -2.7590005 -2.7590005 0.00026297374 -0.00026802553 -0.00075687336 0.0018138201 -2.7590005 0 463300 -2.7590005 -2.7590005 -0.00027588785 4.6730018e-05 0.00043338435 -0.0013077779 -2.7590005 0 463400 -2.7590005 -2.7590005 6.698915e-05 -4.5708799e-05 -0.00023177039 0.00047844664 -2.7590005 0 463453 -2.7590005 -2.7590005 -1.3931731e-08 -4.4882992e-08 5.5665477e-08 -5.2577679e-08 -2.7590005 0 Loop time of 1.50406 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 = -2.75891549551 -2.75900049224 -2.75900049224 Force two-norm initial, final = 0.0182157 7.39014e-09 Force max component initial, final = 0.0174836 1.44944e-09 Final line search alpha, max atom move = 0.5 7.2472e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 94.74 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.05 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 1.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.05942 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 463453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463453 -2.7602478 -2.7602478 -4.6827199 1.4430665 -0.53166084 -14.959565 -2.7602478 0 463500 -2.7603589 -2.7603589 0.96002969 0.6473424 1.9477435 0.28500317 -2.7603589 0 463600 -2.7603655 -2.7603655 -0.17649695 -0.56485258 -0.34847623 0.38383797 -2.7603655 0 463700 -2.7603663 -2.7603663 -0.11351101 -0.15452216 -0.063700456 -0.12231041 -2.7603663 0 463800 -2.7603663 -2.7603663 -0.014369962 0.020936933 -0.025711799 -0.038335019 -2.7603663 0 463900 -2.7603664 -2.7603664 -0.019521976 -0.054717846 0.0040834354 -0.007931517 -2.7603664 0 464000 -2.7603664 -2.7603664 0.0079386138 0.012888697 0.0019775364 0.008949608 -2.7603664 0 464068 -2.7603664 -2.7603664 6.0665785e-05 6.0788633e-05 0.00012730015 -6.0914242e-06 -2.7603664 0 Loop time of 1.24258 on 1 procs for 615 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 = -2.76024781956 -2.7603663554 -2.7603663554 Force two-norm initial, final = 0.0215642 2.24754e-07 Force max component initial, final = 0.0207811 1.76774e-07 Final line search alpha, max atom move = 1 1.76774e-07 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 94.71 Neigh | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 1.24 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.04877 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 464068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464068 -2.7617864 -2.7617864 -5.8004307 0.48905349 -0.72105835 -17.169287 -2.7617864 0 464100 -2.7619314 -2.7619314 0.33782051 2.7839055 -1.4514843 -0.31895968 -2.7619314 0 464200 -2.7619399 -2.7619399 0.12003529 0.077042656 -0.10300941 0.38607263 -2.7619399 0 464300 -2.7619409 -2.7619409 -0.0081729743 -0.26768705 0.13027402 0.1128941 -2.7619409 0 464400 -2.7619413 -2.7619413 -0.024461293 -0.11549924 0.022882194 0.019233169 -2.7619413 0 464500 -2.7619414 -2.7619414 0.015832327 0.02219989 0.022217584 0.0030795066 -2.7619414 0 464600 -2.7619414 -2.7619414 -0.01471121 -0.018957219 -0.018662264 -0.006514147 -2.7619414 0 464700 -2.7619414 -2.7619414 0.00016805178 0.0001957597 0.00019200952 0.00011638611 -2.7619414 0 464774 -2.7619414 -2.7619414 7.625871e-08 -1.0476734e-05 1.0565154e-05 1.4035645e-07 -2.7619414 0 Loop time of 1.95109 on 1 procs for 706 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76178644432 -2.76194141143 -2.76194141143 Force two-norm initial, final = 0.0246298 2.51859e-08 Force max component initial, final = 0.0238409 1.46641e-08 Final line search alpha, max atom move = 0.5 7.33203e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.818 | 1.818 | 1.818 | 0.0 | 93.18 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.04 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.06 Other | | 0.1128 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464774 -2.7635011 -2.7635011 -6.2321235 0.18778268 -1.0003994 -17.883754 -2.7635011 0 464800 -2.7636614 -2.7636614 0.53686816 -0.28775513 2.3869885 -0.48862887 -2.7636614 0 464900 -2.7636748 -2.7636748 -0.1376501 0.38875619 -0.46529297 -0.33641352 -2.7636748 0 465000 -2.7636769 -2.7636769 -0.035172052 -0.16778013 0.028228166 0.034035805 -2.7636769 0 465100 -2.763677 -2.763677 0.071957202 0.1344051 0.068670607 0.012795899 -2.763677 0 465200 -2.7636771 -2.7636771 -0.0034380169 0.0097003832 -0.017199624 -0.0028148099 -2.7636771 0 465300 -2.7636771 -2.7636771 -0.0058492637 -0.0077006722 -0.00073826036 -0.0091088585 -2.7636771 0 465400 -2.7636771 -2.7636771 -0.00047621816 -6.4881109e-05 -0.0010009718 -0.00036280156 -2.7636771 0 465480 -2.7636771 -2.7636771 8.0772186e-08 5.1533117e-07 -9.7056757e-07 6.9755296e-07 -2.7636771 0 Loop time of 1.75708 on 1 procs for 706 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76350109903 -2.76367710676 -2.76367710676 Force two-norm initial, final = 0.0257059 5.91263e-08 Force max component initial, final = 0.0248208 1.5329e-08 Final line search alpha, max atom move = 0.5 7.66451e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6762 | 1.6762 | 1.6762 | 0.0 | 95.40 Neigh | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.07 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 1.06 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.04 Other | | 0.06031 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465480 -2.7652918 -2.7652918 -5.6307106 1.022702 -0.58874659 -17.326087 -2.7652918 0 465500 -2.7654405 -2.7654405 -1.8622772 1.1883837 -3.8250587 -2.9501565 -2.7654405 0 465600 -2.765468 -2.765468 -0.074530014 0.040822894 0.072015664 -0.3364286 -2.765468 0 465700 -2.7654686 -2.7654686 0.019539601 -0.044072996 -0.06838134 0.17107314 -2.7654686 0 465800 -2.7654687 -2.7654687 -0.029097086 -0.042367915 -0.030958867 -0.013964475 -2.7654687 0 465900 -2.7654688 -2.7654688 0.0089151162 0.016691314 0.017177858 -0.007123824 -2.7654688 0 466000 -2.7654688 -2.7654688 -0.0017455685 -0.0018743258 0.00058848856 -0.0039508683 -2.7654688 0 466100 -2.7654688 -2.7654688 0.0011717693 0.0010933782 0.0019585473 0.00046338247 -2.7654688 0 466200 -2.7654688 -2.7654688 -0.00028453368 -0.00051696601 -0.00056635893 0.00022972389 -2.7654688 0 466300 -2.7654688 -2.7654688 -0.00029621917 -0.00033602362 -0.00032447468 -0.00022815921 -2.7654688 0 466365 -2.7654688 -2.7654688 2.3408871e-06 6.4876714e-06 7.6540115e-06 -7.1190218e-06 -2.7654688 0 Loop time of 2.02411 on 1 procs for 885 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 = -2.76529181487 -2.76546875575 -2.76546875575 Force two-norm initial, final = 0.0249653 1.90309e-08 Force max component initial, final = 0.0240345 1.06131e-08 Final line search alpha, max atom move = 1 1.06131e-08 Iterations, force evaluations = 885 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9222 | 1.9222 | 1.9222 | 0.0 | 94.97 Neigh | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 0.10 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 1.15 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.04 Other | | 0.07559 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 466365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466365 -2.7670036 -2.7670036 -5.7653581 -0.44091331 -0.39418011 -16.460981 -2.7670036 0 466400 -2.7671443 -2.7671443 -0.53368187 1.2604635 -0.85369367 -2.0078154 -2.7671443 0 466500 -2.7671552 -2.7671552 -0.041566121 -0.22107989 0.12157321 -0.02519168 -2.7671552 0 466600 -2.7671556 -2.7671556 0.038195626 0.11668649 0.15224169 -0.1543413 -2.7671556 0 466700 -2.7671557 -2.7671557 -0.0034554556 0.0089130708 -0.014467311 -0.0048121267 -2.7671557 0 466800 -2.7671557 -2.7671557 -0.02227024 -0.038475322 -0.0075027355 -0.020832663 -2.7671557 0 466900 -2.7671557 -2.7671557 -0.0025020095 -0.001852224 -0.0037925901 -0.0018612144 -2.7671557 0 466999 -2.7671557 -2.7671557 0.00011822152 0.00012637822 0.00012664582 0.00010164051 -2.7671557 0 Loop time of 1.52581 on 1 procs for 634 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 = -2.76700356096 -2.76715567717 -2.76715567717 Force two-norm initial, final = 0.0236555 2.94548e-07 Force max component initial, final = 0.0228235 1.75527e-07 Final line search alpha, max atom move = 1 1.75527e-07 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 95.30 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.05 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 1.08 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.04 Other | | 0.05353 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 466999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466999 -2.768392 -2.768392 -4.4520888 -0.61525675 0.10784535 -12.848855 -2.768392 0 467000 -2.7683958 -2.7683958 1.9360171 2.8036397 2.9905409 0.013870865 -2.7683958 0 467100 -2.768484 -2.768484 0.012491823 0.0077546626 0.025995753 0.0037250532 -2.768484 0 467200 -2.7684841 -2.7684841 0.008771225 0.014332882 0.018872149 -0.0068913567 -2.7684841 0 467300 -2.7684841 -2.7684841 0.00010703866 0.00018532442 0.00058237938 -0.00044658782 -2.7684841 0 467354 -2.7684841 -2.7684841 4.7902359e-07 2.2562154e-07 6.276567e-07 5.8379253e-07 -2.7684841 0 Loop time of 1.5564 on 1 procs for 355 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76839203114 -2.76848405372 -2.76848405372 Force two-norm initial, final = 0.0184823 4.40476e-08 Force max component initial, final = 0.0178074 1.02739e-08 Final line search alpha, max atom move = 0.5 5.13696e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5145 | 1.5145 | 1.5145 | 0.0 | 97.31 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Comm | 0.0094535 | 0.0094535 | 0.0094535 | 0.0 | 0.61 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.02 Other | | 0.03121 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467354 -2.7691783 -2.7691783 -2.3151547 -0.82210968 0.83638953 -6.959744 -2.7691783 0 467400 -2.7692041 -2.7692041 0.091608346 0.38116345 -0.17015307 0.06381465 -2.7692041 0 467500 -2.7692046 -2.7692046 0.018007172 0.016983817 0.013228038 0.02380966 -2.7692046 0 467600 -2.7692046 -2.7692046 0.0063411915 0.0026419559 -0.0093873344 0.025768953 -2.7692046 0 467700 -2.7692046 -2.7692046 -0.0023868332 -0.0067231959 -0.0055206674 0.0050833638 -2.7692046 0 467800 -2.7692046 -2.7692046 0.00077335375 0.0046912674 -0.002598889 0.00022768282 -2.7692046 0 467889 -2.7692046 -2.7692046 2.3929925e-05 5.1597681e-06 0.0001298489 -6.3218891e-05 -2.7692046 0 Loop time of 1.2369 on 1 procs for 535 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76917829046 -2.76920457593 -2.76920457593 Force two-norm initial, final = 0.0101347 2.48401e-07 Force max component initial, final = 0.00964245 1.79866e-07 Final line search alpha, max atom move = 0.5 8.99331e-08 Iterations, force evaluations = 535 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 95.10 Neigh | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.09 Comm | 0.013785 | 0.013785 | 0.013785 | 0.0 | 1.11 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.04 Other | | 0.04503 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 467889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467889 -2.7691926 -2.7691926 0.028929633 -1.8008842 1.5527112 0.3349619 -2.7691926 0 467900 -2.7691928 -2.7691928 -0.002464062 0.00093209162 -0.0097851585 0.0014608809 -2.7691928 0 468000 -2.7691928 -2.7691928 -0.00024376014 0.0011754183 0.00022806518 -0.0021347639 -2.7691928 0 468100 -2.7691928 -2.7691928 0.00089101006 0.00032652135 0.0010560518 0.0012904571 -2.7691928 0 468200 -2.7691928 -2.7691928 -8.7651511e-05 -4.7750536e-05 -8.1905239e-05 -0.00013329876 -2.7691928 0 468244 -2.7691928 -2.7691928 -3.9223422e-08 -2.6117963e-07 2.5897479e-08 1.1761189e-07 -2.7691928 0 Loop time of 0.845291 on 1 procs for 355 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.769192599 -2.76919284936 -2.76919284936 Force two-norm initial, final = 0.0033291 3.36384e-08 Force max component initial, final = 0.00249465 6.75694e-09 Final line search alpha, max atom move = 0.5 3.37847e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80518 | 0.80518 | 0.80518 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093579 | 0.0093579 | 0.0093579 | 0.0 | 1.11 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.04 Other | | 0.03036 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 468244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468244 -2.7684776 -2.7684776 2.3433464 -2.1946762 1.7636406 7.4610748 -2.7684776 0 468300 -2.7685052 -2.7685052 0.12500056 0.096411613 0.58309005 -0.30449999 -2.7685052 0 468400 -2.7685058 -2.7685058 0.0061819167 0.021595601 0.0054987027 -0.0085485538 -2.7685058 0 468500 -2.7685058 -2.7685058 -0.0067756562 -0.001580004 -0.0051989372 -0.013548027 -2.7685058 0 468600 -2.7685058 -2.7685058 -0.00073395828 -0.0025676639 0.0033383981 -0.002972609 -2.7685058 0 468648 -2.7685058 -2.7685058 -3.4522979e-05 6.6253694e-05 -3.4596717e-05 -0.00013522591 -2.7685058 0 Loop time of 0.92591 on 1 procs for 404 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76847755848 -2.76850581544 -2.76850581544 Force two-norm initial, final = 0.0114162 3.46991e-07 Force max component initial, final = 0.0103354 1.87311e-07 Final line search alpha, max atom move = 1 1.87311e-07 Iterations, force evaluations = 404 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87158 | 0.87158 | 0.87158 | 0.0 | 94.13 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.08 Comm | 0.010052 | 0.010052 | 0.010052 | 0.0 | 1.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.04 Other | | 0.04302 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 468648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468648 -2.767279 -2.767279 4.180392 -2.3870554 2.1505359 12.777695 -2.767279 0 468700 -2.7673548 -2.7673548 0.11058591 0.44721255 -0.13711108 0.021656266 -2.7673548 0 468800 -2.7673567 -2.7673567 -0.014847127 -0.0044123151 -0.011030053 -0.029099013 -2.7673567 0 468900 -2.7673567 -2.7673567 0.032942308 -0.0053840072 0.061556889 0.042654041 -2.7673567 0 469000 -2.7673567 -2.7673567 0.00041736391 0.00031002103 0.00055726448 0.00038480623 -2.7673567 0 469019 -2.7673567 -2.7673567 -0.00021631537 -0.00026477594 -0.00015630859 -0.00022786159 -2.7673567 0 Loop time of 0.841096 on 1 procs for 371 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 = -2.76727897867 -2.76735674355 -2.76735674355 Force two-norm initial, final = 0.0189012 5.93665e-07 Force max component initial, final = 0.0177031 3.66996e-07 Final line search alpha, max atom move = 1 3.66996e-07 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7974 | 0.7974 | 0.7974 | 0.0 | 94.80 Neigh | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.23 Comm | 0.0098996 | 0.0098996 | 0.0098996 | 0.0 | 1.18 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.04 Other | | 0.03142 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469019 -2.7658807 -2.7658807 5.4747675 -1.9476612 2.6898071 15.682157 -2.7658807 0 469100 -2.7659896 -2.7659896 -0.52610571 -0.29357266 -1.0346728 -0.25007171 -2.7659896 0 469200 -2.7659933 -2.7659933 -0.45194542 -0.26221513 -0.46219347 -0.63142767 -2.7659933 0 469300 -2.7659936 -2.7659936 -0.046180501 -0.042070282 -0.036434013 -0.060037208 -2.7659936 0 469400 -2.7659936 -2.7659936 -0.012342236 0.027386855 -0.023597633 -0.040815929 -2.7659936 0 469500 -2.7659936 -2.7659936 -0.00033932115 0.005251585 -0.0050888105 -0.0011807379 -2.7659936 0 469600 -2.7659936 -2.7659936 0.00015901743 0.00085931272 -0.00053842095 0.00015616053 -2.7659936 0 469700 -2.7659936 -2.7659936 0.00021386484 0.0004836887 -0.00013011426 0.00028802006 -2.7659936 0 469800 -2.7659936 -2.7659936 -0.00020181754 -0.00022331719 -0.0001986527 -0.00018348274 -2.7659936 0 Loop time of 2.3788 on 1 procs for 781 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7658807441 -2.76599364023 -2.76599364023 Force two-norm initial, final = 0.0230015 4.91564e-07 Force max component initial, final = 0.021733 3.09634e-07 Final line search alpha, max atom move = 1 3.09634e-07 Iterations, force evaluations = 781 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2565 | 2.2565 | 2.2565 | 0.0 | 94.86 Neigh | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 0.09 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.87 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.03 Other | | 0.09852 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 469800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469800 -2.7644918 -2.7644918 5.4516996 -2.3072411 2.5196014 16.142739 -2.7644918 0 469900 -2.7646079 -2.7646079 -0.064884829 -0.02849887 0.27862391 -0.44477953 -2.7646079 0 470000 -2.764609 -2.764609 -0.02159882 -0.014136051 0.029357405 -0.080017816 -2.764609 0 470100 -2.764609 -2.764609 -0.062385207 -0.046414781 -0.066104806 -0.074636034 -2.764609 0 470200 -2.7646091 -2.7646091 -0.0072221286 -0.0016606356 -0.008127973 -0.011877777 -2.7646091 0 470300 -2.7646091 -2.7646091 0.00031363601 0.0010888122 -0.00070258166 0.00055467747 -2.7646091 0 470357 -2.7646091 -2.7646091 2.3186865e-05 0.00018107307 -9.0355096e-05 -2.1157383e-05 -2.7646091 0 Loop time of 2.02645 on 1 procs for 557 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76449179719 -2.76460905656 -2.76460905656 Force two-norm initial, final = 0.0236678 2.90938e-07 Force max component initial, final = 0.0223792 2.5115e-07 Final line search alpha, max atom move = 1 2.5115e-07 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9368 | 1.9368 | 1.9368 | 0.0 | 95.58 Neigh | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.12 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 1.33 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.03 Other | | 0.05965 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 470357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470357 -2.7632195 -2.7632195 5.0906831 -2.0779838 2.2170431 15.13299 -2.7632195 0 470400 -2.7633104 -2.7633104 1.1719713 1.3125742 1.448684 0.75465568 -2.7633104 0 470500 -2.7633186 -2.7633186 0.14994382 0.41067629 0.15204332 -0.11288814 -2.7633186 0 470600 -2.7633205 -2.7633205 0.11971011 0.27653956 0.10404605 -0.021455289 -2.7633205 0 470700 -2.7633212 -2.7633212 0.078419838 0.057759449 0.022957717 0.15454235 -2.7633212 0 470800 -2.7633215 -2.7633215 0.011561751 0.017338292 0.014587155 0.0027598065 -2.7633215 0 470900 -2.7633215 -2.7633215 -0.00012242402 0.00032330367 0.00066567224 -0.001356248 -2.7633215 0 471000 -2.7633215 -2.7633215 -0.00022238132 0.00027476135 0.00022882608 -0.0011707314 -2.7633215 0 471011 -2.7633215 -2.7633215 -5.8889198e-05 7.3309465e-06 -3.0627262e-05 -0.00015337128 -2.7633215 0 Loop time of 1.4109 on 1 procs for 654 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76321946002 -2.76332153956 -2.76332153956 Force two-norm initial, final = 0.0221349 2.69027e-07 Force max component initial, final = 0.020987 2.12694e-07 Final line search alpha, max atom move = 1 2.12694e-07 Iterations, force evaluations = 654 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 94.91 Neigh | 0.001961 | 0.001961 | 0.001961 | 0.0 | 0.14 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 1.19 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.05 Other | | 0.05241 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 471011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471011 -2.7621283 -2.7621283 4.2396039 -2.1063778 1.6973334 13.127856 -2.7621283 0 471100 -2.762205 -2.762205 0.0292223 0.014133084 0.035025095 0.038508722 -2.762205 0 471200 -2.7622051 -2.7622051 -0.005468945 -0.0037548151 -0.0066302943 -0.0060217255 -2.7622051 0 471300 -2.7622051 -2.7622051 0.0001397128 0.00016142425 0.00019146192 6.6252244e-05 -2.7622051 0 471367 -2.7622051 -2.7622051 6.506069e-08 3.7839744e-07 -1.0417485e-06 8.5853308e-07 -2.7622051 0 Loop time of 0.699377 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 = -2.76212830041 -2.76220506239 -2.76220506239 Force two-norm initial, final = 0.0192144 2.36278e-08 Force max component initial, final = 0.0182126 6.01867e-09 Final line search alpha, max atom move = 0.5 3.00933e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 94.44 Neigh | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.24 Comm | 0.0087874 | 0.0087874 | 0.0087874 | 0.0 | 1.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.05 Other | | 0.02798 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 471367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471367 -2.7612483 -2.7612483 3.9399491 -1.1991325 2.1064794 10.9125 -2.7612483 0 471400 -2.7612985 -2.7612985 0.0037074114 -0.067898162 0.076219074 0.0028013225 -2.7612985 0 471500 -2.7613016 -2.7613016 0.048121501 0.049879882 0.039759363 0.054725257 -2.7613016 0 471600 -2.7613016 -2.7613016 0.010758777 0.014808978 0.0063982486 0.011069105 -2.7613016 0 471700 -2.7613016 -2.7613016 7.3031551e-05 0.00011534368 0.00012565856 -2.1907589e-05 -2.7613016 0 471800 -2.7613016 -2.7613016 5.9337386e-05 6.8483272e-05 0.00016758641 -5.8057518e-05 -2.7613016 0 471849 -2.7613016 -2.7613016 -1.4817672e-05 -2.3961006e-05 -1.9068826e-05 -1.423185e-06 -2.7613016 0 Loop time of 0.94843 on 1 procs for 482 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 = -2.76124826719 -2.76130156931 -2.76130156931 Force two-norm initial, final = 0.0160167 4.33636e-08 Force max component initial, final = 0.0151438 3.32627e-08 Final line search alpha, max atom move = 1 3.32627e-08 Iterations, force evaluations = 482 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89683 | 0.89683 | 0.89683 | 0.0 | 94.56 Neigh | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 0.17 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 1.25 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.05 Other | | 0.03756 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471849 -2.7605943 -2.7605943 3.0369024 -0.78807849 1.2924208 8.6063649 -2.7605943 0 471900 -2.7606245 -2.7606245 0.099965069 -0.33777656 0.68894813 -0.051276363 -2.7606245 0 472000 -2.760626 -2.760626 -0.023740522 0.006204715 -0.086145439 0.0087191585 -2.760626 0 472100 -2.760626 -2.760626 -0.0013895103 -0.0022923639 -0.0010878661 -0.000788301 -2.760626 0 472200 -2.760626 -2.760626 0.00018681529 -0.00019267986 0.0003582342 0.00039489152 -2.760626 0 472300 -2.760626 -2.760626 5.4845812e-05 -3.5152872e-05 0.00030496087 -0.00010527057 -2.760626 0 472400 -2.760626 -2.760626 9.1049452e-06 4.4412876e-06 1.9107146e-05 3.7664022e-06 -2.760626 0 472500 -2.760626 -2.760626 2.8326311e-06 1.8718741e-06 2.9938036e-06 3.6322155e-06 -2.760626 0 472594 -2.760626 -2.760626 -2.5414447e-07 5.5312534e-09 -6.7094004e-07 -9.7024616e-08 -2.760626 0 Loop time of 1.48376 on 1 procs for 745 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 = -2.76059427741 -2.7606260025 -2.7606260025 Force two-norm initial, final = 0.0124926 1.07588e-09 Force max component initial, final = 0.0119469 9.31549e-10 Final line search alpha, max atom move = 0.5 4.65774e-10 Iterations, force evaluations = 745 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4049 | 1.4049 | 1.4049 | 0.0 | 94.69 Neigh | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.11 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 1.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.058 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472594 -2.7601619 -2.7601619 1.4162945 -0.97595471 0.38439545 4.8404427 -2.7601619 0 472600 -2.7601703 -2.7601703 0.1657593 0.34125387 0.26595494 -0.10993091 -2.7601703 0 472700 -2.7601737 -2.7601737 0.0065192693 -0.026661388 0.023283167 0.022936029 -2.7601737 0 472800 -2.7601737 -2.7601737 0.0012808002 -0.010138246 -0.035332015 0.049312662 -2.7601737 0 472900 -2.7601738 -2.7601738 0.011731844 0.0090907461 0.014078591 0.012026196 -2.7601738 0 473000 -2.7601738 -2.7601738 -0.00041799607 -0.0085487818 0.01244016 -0.0051453664 -2.7601738 0 473100 -2.7601738 -2.7601738 -0.00021799063 0.001369465 -0.00077067229 -0.0012527646 -2.7601738 0 473200 -2.7601738 -2.7601738 9.0663721e-06 4.9893981e-05 3.8336147e-05 -6.1031013e-05 -2.7601738 0 473299 -2.7601738 -2.7601738 1.6311811e-07 -2.9747437e-07 -4.0080852e-06 4.7949139e-06 -2.7601738 0 Loop time of 1.60129 on 1 procs for 705 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76016188762 -2.76017376317 -2.76017376317 Force two-norm initial, final = 0.00713028 9.30244e-09 Force max component initial, final = 0.00672073 6.65741e-09 Final line search alpha, max atom move = 0.5 3.32871e-09 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5273 | 1.5273 | 1.5273 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017562 | 0.017562 | 0.017562 | 0.0 | 1.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.04 Other | | 0.05559 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473299 -2.7599491 -2.7599491 1.2246845 -0.29774074 0.82032118 3.1514731 -2.7599491 0 473300 -2.7599493 -2.7599493 -0.58408152 -0.96745586 -0.57029207 -0.21449663 -2.7599493 0 473400 -2.7599529 -2.7599529 0.089843572 0.11715102 0.024843541 0.12753616 -2.7599529 0 473500 -2.7599531 -2.7599531 0.0036365624 0.0036770109 0.014562704 -0.0073300276 -2.7599531 0 473600 -2.7599531 -2.7599531 -0.0097229225 -0.0043534516 -0.011959022 -0.012856294 -2.7599531 0 473700 -2.7599531 -2.7599531 -0.003514686 -0.0046359672 -0.0046818545 -0.0012262363 -2.7599531 0 473800 -2.7599531 -2.7599531 -0.00017346761 -0.0002108943 -0.00021658228 -9.2926262e-05 -2.7599531 0 473900 -2.7599531 -2.7599531 -8.3087148e-08 -1.8880977e-07 -1.5221706e-07 9.1765378e-08 -2.7599531 0 474000 -2.7599531 -2.7599531 -5.7968875e-09 -1.3118437e-08 -1.2881342e-08 8.6091161e-09 -2.7599531 0 474100 -2.7599531 -2.7599531 3.5476574e-10 5.8509495e-11 7.4087121e-10 2.6491653e-10 -2.7599531 0 474199 -2.7599531 -2.7599531 1.4285006e-11 5.9739302e-11 -1.0133805e-11 -6.7504784e-12 -2.7599531 0 Loop time of 1.95178 on 1 procs for 900 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75994908277 -2.75995307042 -2.75995307042 Force two-norm initial, final = 0.00465006 9.50485e-14 Force max component initial, final = 0.00437617 8.29632e-14 Final line search alpha, max atom move = 1 8.29632e-14 Iterations, force evaluations = 900 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.837 | 1.837 | 1.837 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022029 | 0.022029 | 0.022029 | 0.0 | 1.13 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.05 Other | | 0.09168 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474199 -2.759955 -2.759955 -0.007589409 0.018685191 -0.010848756 -0.030604662 -2.759955 0 474200 -2.759955 -2.759955 0.0061964849 0.0094536315 0.0029882385 0.0061475847 -2.759955 0 474300 -2.759955 -2.759955 0.00068295064 0.00048907798 0.00072064372 0.00083913023 -2.759955 0 474391 -2.759955 -2.759955 -7.722443e-06 7.3286316e-05 4.2265864e-06 -0.00010068023 -2.759955 0 Loop time of 0.434698 on 1 procs for 192 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75995503892 -2.75995503929 -2.75995503929 Force two-norm initial, final = 5.28532e-05 1.89528e-07 Force max component initial, final = 4.25019e-05 1.39819e-07 Final line search alpha, max atom move = 1 1.39819e-07 Iterations, force evaluations = 192 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41556 | 0.41556 | 0.41556 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045254 | 0.0045254 | 0.0045254 | 0.0 | 1.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.04 Other | | 0.01441 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 474391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474391 -2.7601737 -2.7601737 -0.67896657 0.37083755 0.13295653 -2.5406938 -2.7601737 0 474400 -2.7601758 -2.7601758 0.2217078 0.22938101 0.39237101 0.043371375 -2.7601758 0 474500 -2.7601768 -2.7601768 -0.097991983 -0.091436056 -0.23081972 0.028279832 -2.7601768 0 474600 -2.7601769 -2.7601769 0.014607253 0.021903358 -0.021444946 0.043363346 -2.7601769 0 474700 -2.7601769 -2.7601769 -0.0017945133 -0.0062469585 -0.0046689813 0.0055324 -2.7601769 0 474800 -2.7601769 -2.7601769 0.0021423048 0.002454529 0.0016654044 0.002306981 -2.7601769 0 474900 -2.7601769 -2.7601769 0.0001045243 -0.00052705516 0.00018882212 0.00065180594 -2.7601769 0 475000 -2.7601769 -2.7601769 -0.00011657917 -0.00027586821 2.2189576e-05 -9.6058881e-05 -2.7601769 0 475100 -2.7601769 -2.7601769 -7.7378901e-06 -1.8294003e-06 -1.1226044e-05 -1.0158226e-05 -2.7601769 0 475200 -2.7601769 -2.7601769 -1.5124406e-06 -3.1700675e-06 -6.4925316e-07 -7.1800117e-07 -2.7601769 0 475300 -2.7601769 -2.7601769 -2.0818982e-07 7.8345403e-08 -3.6098545e-07 -3.4192941e-07 -2.7601769 0 475400 -2.7601769 -2.7601769 -1.1428925e-07 -2.7044159e-07 -5.1314428e-08 -2.111174e-08 -2.7601769 0 475455 -2.7601769 -2.7601769 6.0375247e-09 4.8156023e-09 -1.3765349e-08 2.7062321e-08 -2.7601769 0 Loop time of 2.43052 on 1 procs for 1064 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76017369148 -2.76017687207 -2.76017687207 Force two-norm initial, final = 0.00368578 6.67525e-11 Force max component initial, final = 0.00352836 3.75826e-11 Final line search alpha, max atom move = 0.5 1.87913e-11 Iterations, force evaluations = 1064 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3147 | 2.3147 | 2.3147 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026973 | 0.026973 | 0.026973 | 0.0 | 1.11 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.04 Other | | 0.08758 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 475455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475455 -2.7606061 -2.7606061 -1.5007863 0.7074677 -0.17732547 -5.032501 -2.7606061 0 475500 -2.7606183 -2.7606183 -0.46910166 -0.40965103 -0.54485377 -0.45280019 -2.7606183 0 475600 -2.7606188 -2.7606188 -0.0050455178 -0.0085415804 -0.01747025 0.010875277 -2.7606188 0 475700 -2.7606188 -2.7606188 0.0052576135 -0.00022117286 0.0051330047 0.010861009 -2.7606188 0 475800 -2.7606188 -2.7606188 0.00015205558 0.00022942751 0.00020609408 2.0645162e-05 -2.7606188 0 475811 -2.7606188 -2.7606188 3.5998522e-07 1.5579349e-06 -1.6351494e-06 1.1571701e-06 -2.7606188 0 Loop time of 0.796819 on 1 procs for 356 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76060612071 -2.76061876168 -2.76061876168 Force two-norm initial, final = 0.00729127 4.66492e-08 Force max component initial, final = 0.00698834 9.26374e-09 Final line search alpha, max atom move = 0.5 4.63187e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74484 | 0.74484 | 0.74484 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089819 | 0.0089819 | 0.0089819 | 0.0 | 1.13 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.014139 | 0.014139 | 0.014139 | 0.0 | 1.77 Other | | 0.02879 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 475811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475811 -2.7612519 -2.7612519 -2.2877005 1.0251339 -0.48393681 -7.4042987 -2.7612519 0 475900 -2.7612793 -2.7612793 0.048527138 -0.29245479 0.3671203 0.070915904 -2.7612793 0 476000 -2.7612797 -2.7612797 -0.021837152 0.015299307 -0.090545548 0.0097347838 -2.7612797 0 476100 -2.7612798 -2.7612798 -0.0026462749 -0.00049423564 0.0051827931 -0.012627382 -2.7612798 0 476200 -2.7612798 -2.7612798 0.0039400235 -0.0011861366 0.0068517577 0.0061544494 -2.7612798 0 476300 -2.7612798 -2.7612798 0.00022057067 0.0003537048 0.00022014429 8.7862925e-05 -2.7612798 0 476308 -2.7612798 -2.7612798 2.9432745e-05 -8.5712506e-05 -6.3842341e-05 0.00023785308 -2.7612798 0 Loop time of 1.06009 on 1 procs for 497 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76125189067 -2.76127977801 -2.76127977801 Force two-norm initial, final = 0.0107408 3.63907e-07 Force max component initial, final = 0.0102805 3.30251e-07 Final line search alpha, max atom move = 1 3.30251e-07 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 94.97 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 1.16 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.05 Other | | 0.03968 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476308 -2.762111 -2.762111 -2.8512521 1.7139158 -1.1001258 -9.1675463 -2.762111 0 476400 -2.7621566 -2.7621566 -0.3460503 -0.20265667 -0.49556007 -0.33993416 -2.7621566 0 476500 -2.7621575 -2.7621575 -0.054557966 -0.08942658 -0.10061761 0.026370293 -2.7621575 0 476600 -2.7621575 -2.7621575 -0.024249126 -0.051636461 -0.064809877 0.04369896 -2.7621575 0 476700 -2.7621575 -2.7621575 0.0024918596 -0.00095196567 0.0095176592 -0.0010901148 -2.7621575 0 476800 -2.7621575 -2.7621575 -0.0023197773 -0.0063042483 -0.0021567372 0.0015016538 -2.7621575 0 476900 -2.7621576 -2.7621576 -0.0037609618 -0.0019783782 -0.0050295631 -0.004274944 -2.7621576 0 477000 -2.7621576 -2.7621576 -0.00043445131 -0.00099916046 0.00036978468 -0.00067397816 -2.7621576 0 477100 -2.7621576 -2.7621576 -0.00024556261 -0.00058138861 2.7731777e-05 -0.00018303099 -2.7621576 0 477200 -2.7621576 -2.7621576 -5.9859662e-07 -1.6463566e-06 -9.1417045e-07 7.647372e-07 -2.7621576 0 477300 -2.7621576 -2.7621576 4.0018788e-09 7.163435e-08 -5.1719473e-08 -7.9092406e-09 -2.7621576 0 477335 -2.7621576 -2.7621576 -2.2224789e-09 -3.2661356e-09 -3.1133761e-09 -2.8792509e-10 -2.7621576 0 Loop time of 2.19288 on 1 procs for 1027 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76211100144 -2.76215755061 -2.76215755061 Force two-norm initial, final = 0.013492 7.87164e-12 Force max component initial, final = 0.0127261 4.53253e-12 Final line search alpha, max atom move = 1 4.53253e-12 Iterations, force evaluations = 1027 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0652 | 2.0652 | 2.0652 | 0.0 | 94.18 Neigh | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.05 Comm | 0.026035 | 0.026035 | 0.026035 | 0.0 | 1.19 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.05 Other | | 0.09936 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477335 -2.7631866 -2.7631866 -3.5296952 1.8749364 -0.98026091 -11.483761 -2.7631866 0 477400 -2.7632531 -2.7632531 0.14562771 0.42029276 0.16641566 -0.14982528 -2.7632531 0 477500 -2.7632563 -2.7632563 -0.061698159 0.11185481 -0.074666045 -0.22228325 -2.7632563 0 477600 -2.7632564 -2.7632564 -0.046441362 -0.0614162 -0.0027914888 -0.075116398 -2.7632564 0 477700 -2.7632564 -2.7632564 -0.0041186779 0.00087403932 -0.0059928337 -0.0072372392 -2.7632564 0 477800 -2.7632564 -2.7632564 -0.0056254814 -0.0013825969 -0.0088437155 -0.0066501318 -2.7632564 0 477900 -2.7632564 -2.7632564 -0.0016767589 0.0016253309 -0.0037485638 -0.0029070437 -2.7632564 0 478000 -2.7632564 -2.7632564 -0.0025902556 -0.0010306235 -0.0036104119 -0.0031297315 -2.7632564 0 478100 -2.7632564 -2.7632564 2.5398965e-05 0.0010507352 -0.0011363788 0.00016184052 -2.7632564 0 478200 -2.7632564 -2.7632564 -0.00018596935 -6.2792262e-05 -0.00035147632 -0.00014363946 -2.7632564 0 478300 -2.7632564 -2.7632564 -0.00050385579 -0.00069075359 -0.00034003544 -0.00048077833 -2.7632564 0 478390 -2.7632564 -2.7632564 1.8647199e-05 3.0385544e-05 8.3570722e-06 1.7198981e-05 -2.7632564 0 Loop time of 2.33909 on 1 procs for 1055 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76318655269 -2.76325640641 -2.76325640641 Force two-norm initial, final = 0.016742 6.58781e-08 Force max component initial, final = 0.0159373 4.21535e-08 Final line search alpha, max atom move = 0.5 2.10768e-08 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2217 | 2.2217 | 2.2217 | 0.0 | 94.98 Neigh | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.03 Comm | 0.02715 | 0.02715 | 0.02715 | 0.0 | 1.16 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.05 Other | | 0.08819 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478390 -2.764431 -2.764431 -4.57078 1.2247104 -1.4176936 -13.519357 -2.764431 0 478400 -2.7645068 -2.7645068 -3.8940939 -7.5565842 -3.9940987 -0.13159889 -2.7645068 0 478500 -2.7645275 -2.7645275 0.011234111 -0.018493944 0.049985345 0.0022109311 -2.7645275 0 478600 -2.7645275 -2.7645275 -0.025213763 -0.078149607 -0.022676617 0.025184933 -2.7645275 0 478700 -2.7645275 -2.7645275 -0.0029765318 -0.012163183 -0.0048649825 0.00809857 -2.7645275 0 478784 -2.7645275 -2.7645275 4.2015772e-06 0.00013415247 -7.9887674e-05 -4.1660069e-05 -2.7645275 0 Loop time of 0.886478 on 1 procs for 394 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76443103621 -2.76452751463 -2.76452751463 Force two-norm initial, final = 0.0195488 2.36054e-07 Force max component initial, final = 0.0187567 1.86034e-07 Final line search alpha, max atom move = 0.5 9.30169e-08 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8444 | 0.8444 | 0.8444 | 0.0 | 95.25 Neigh | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Comm | 0.0097775 | 0.0097775 | 0.0097775 | 0.0 | 1.10 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.04 Other | | 0.03103 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 478784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478784 -2.7658058 -2.7658058 -4.5235905 1.952693 -1.6602629 -13.863202 -2.7658058 0 478800 -2.7658921 -2.7658921 -1.8482246 -0.63347134 -2.747174 -2.1640285 -2.7658921 0 478900 -2.7659102 -2.7659102 0.23014311 -0.02156109 0.18503179 0.52695864 -2.7659102 0 479000 -2.7659109 -2.7659109 0.084947961 0.093294065 0.13119903 0.030350786 -2.7659109 0 479100 -2.7659109 -2.7659109 -0.0045253017 0.0048033562 0.038018072 -0.056397334 -2.7659109 0 479200 -2.765911 -2.765911 0.016001276 0.007830831 0.033956705 0.0062162927 -2.765911 0 479300 -2.765911 -2.765911 8.4279226e-05 1.2498325e-05 0.0003386798 -9.8340446e-05 -2.765911 0 479319 -2.765911 -2.765911 -0.00011901268 -0.00036035851 0.00029071413 -0.00028739366 -2.765911 0 Loop time of 1.24414 on 1 procs for 535 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76580575203 -2.76591096076 -2.76591096076 Force two-norm initial, final = 0.0202223 7.58665e-07 Force max component initial, final = 0.0192261 4.99518e-07 Final line search alpha, max atom move = 1 4.99518e-07 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 94.20 Neigh | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.13 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 2.31 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.04 Other | | 0.04114 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479319 -2.7671687 -2.7671687 -4.570791 1.593431 -1.811995 -13.493809 -2.7671687 0 479400 -2.7672693 -2.7672693 -0.091115294 -0.004022178 -0.1669171 -0.10240661 -2.7672693 0 479500 -2.7672696 -2.7672696 0.045559014 0.020893091 0.063134603 0.052649347 -2.7672696 0 479600 -2.7672696 -2.7672696 0.00073186686 -0.0016761395 0.00095525904 0.002916481 -2.7672696 0 479700 -2.7672696 -2.7672696 2.7180941e-05 -6.607518e-05 -4.8422837e-06 0.00015246029 -2.7672696 0 479800 -2.7672696 -2.7672696 3.399859e-05 -2.0937952e-05 7.4302849e-06 0.00011550344 -2.7672696 0 479900 -2.7672696 -2.7672696 1.6155648e-06 4.5519501e-07 7.3809222e-07 3.6534071e-06 -2.7672696 0 480000 -2.7672696 -2.7672696 1.1197515e-07 1.727215e-07 9.9895161e-08 6.3308792e-08 -2.7672696 0 480025 -2.7672696 -2.7672696 1.3400932e-10 6.9739981e-10 -1.6993583e-10 -1.2543601e-10 -2.7672696 0 Loop time of 1.44711 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 = -2.7671687164 -2.76726958444 -2.76726958444 Force two-norm initial, final = 0.0196714 3.33393e-11 Force max component initial, final = 0.018707 8.32901e-12 Final line search alpha, max atom move = 0.5 4.16451e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 94.73 Neigh | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.12 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 1.21 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.05618 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480025 -2.7683389 -2.7683389 -3.658557 2.08086 -1.8044018 -11.252129 -2.7683389 0 480100 -2.7684081 -2.7684081 -0.80957681 -0.76171103 -1.1726925 -0.49432685 -2.7684081 0 480200 -2.7684092 -2.7684092 0.0030527583 -0.1529198 -0.022589193 0.18466727 -2.7684092 0 480300 -2.7684093 -2.7684093 0.038077352 0.040934486 0.039002626 0.034294944 -2.7684093 0 480400 -2.7684093 -2.7684093 0.0040087604 0.0037304979 0.0035303016 0.0047654816 -2.7684093 0 480500 -2.7684093 -2.7684093 -0.00065089178 -0.00059552491 -0.00073415118 -0.00062299924 -2.7684093 0 480600 -2.7684093 -2.7684093 2.0224188e-05 2.4212833e-05 1.7776313e-05 1.8683417e-05 -2.7684093 0 480669 -2.7684093 -2.7684093 9.6829684e-07 1.1047005e-06 8.5134001e-07 9.4885e-07 -2.7684093 0 Loop time of 1.39508 on 1 procs for 644 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 = -2.76833891769 -2.76840933781 -2.76840933781 Force two-norm initial, final = 0.0166159 2.34051e-09 Force max component initial, final = 0.0155937 1.53029e-09 Final line search alpha, max atom move = 1 1.53029e-09 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3224 | 1.3224 | 1.3224 | 0.0 | 94.79 Neigh | 0.0021186 | 0.0021186 | 0.0021186 | 0.0 | 0.15 Comm | 0.016547 | 0.016547 | 0.016547 | 0.0 | 1.19 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.04 Other | | 0.05334 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480669 -2.7690561 -2.7690561 -2.2964265 1.993013 -2.0235385 -6.8587542 -2.7690561 0 480700 -2.7690818 -2.7690818 0.42271932 0.50509766 0.57399343 0.18906686 -2.7690818 0 480800 -2.7690833 -2.7690833 -0.0016629595 0.0011909628 0.00069809169 -0.0068779329 -2.7690833 0 480900 -2.7690833 -2.7690833 0.007336649 0.0055756652 0.004112231 0.012322051 -2.7690833 0 481000 -2.7690833 -2.7690833 -4.7862215e-05 -4.5995396e-05 -5.1885936e-05 -4.5705313e-05 -2.7690833 0 481034 -2.7690833 -2.7690833 -2.9327879e-06 3.47743e-06 -1.0314849e-05 -1.9609447e-06 -2.7690833 0 Loop time of 0.757169 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 = energy tolerance Energy initial, next-to-last, final = -2.76905607429 -2.7690833253 -2.7690833253 Force two-norm initial, final = 0.0106183 1.87815e-08 Force max component initial, final = 0.00950263 1.42897e-08 Final line search alpha, max atom move = 1 1.42897e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71648 | 0.71648 | 0.71648 | 0.0 | 94.63 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.15 Comm | 0.0092912 | 0.0092912 | 0.0092912 | 0.0 | 1.23 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.04 Other | | 0.02985 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 481034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481034 -2.7691023 -2.7691023 0.34705031 2.3061953 -1.517058 0.25201359 -2.7691023 0 481100 -2.7691025 -2.7691025 0.0051416641 0.025547594 -0.00062258236 -0.0095000195 -2.7691025 0 481200 -2.7691025 -2.7691025 -0.0052572768 -0.0072980835 -0.0060822157 -0.0023915312 -2.7691025 0 481300 -2.7691025 -2.7691025 0.0012997083 0.0011815391 0.0012231191 0.0014944669 -2.7691025 0 481327 -2.7691025 -2.7691025 0.00010919563 0.00028451529 -0.00019452763 0.00023759923 -2.7691025 0 Loop time of 0.580528 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76910227049 -2.76910252429 -2.76910252429 Force two-norm initial, final = 0.00384013 6.14016e-07 Force max component initial, final = 0.0031946 3.94087e-07 Final line search alpha, max atom move = 1 3.94087e-07 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55023 | 0.55023 | 0.55023 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070927 | 0.0070927 | 0.0070927 | 0.0 | 1.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.05 Other | | 0.02286 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481327 -2.7683685 -2.7683685 2.1483819 0.74792891 -1.3712185 7.0684352 -2.7683685 0 481400 -2.7683958 -2.7683958 -0.36416947 -0.050920753 -0.75429181 -0.28729584 -2.7683958 0 481500 -2.7683963 -2.7683963 -0.0016648917 0.011472658 -0.0065183231 -0.0099490102 -2.7683963 0 481600 -2.7683963 -2.7683963 0.012590332 -0.0068216916 0.025658551 0.018934137 -2.7683963 0 481700 -2.7683963 -2.7683963 -0.00038222372 -0.00041503746 -0.00042175362 -0.00030988009 -2.7683963 0 481800 -2.7683963 -2.7683963 -0.00039912285 9.9185168e-05 -0.0013699983 7.3444594e-05 -2.7683963 0 481863 -2.7683963 -2.7683963 1.4574321e-05 9.3019779e-06 -3.9781383e-06 3.8399122e-05 -2.7683963 0 Loop time of 1.21063 on 1 procs for 536 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76836853079 -2.76839628471 -2.76839628471 Force two-norm initial, final = 0.0104316 6.26286e-08 Force max component initial, final = 0.00979156 5.31896e-08 Final line search alpha, max atom move = 1 5.31896e-08 Iterations, force evaluations = 536 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1524 | 1.1524 | 1.1524 | 0.0 | 95.19 Neigh | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.07 Comm | 0.013396 | 0.013396 | 0.013396 | 0.0 | 1.11 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.04 Other | | 0.04339 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 481863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481863 -2.7669885 -2.7669885 4.7289237 0.55738476 -0.6078565 14.237243 -2.7669885 0 481900 -2.7670816 -2.7670816 -0.16607126 -0.31426136 -0.3125619 0.12860947 -2.7670816 0 482000 -2.7670866 -2.7670866 0.20906551 0.21724161 0.18630369 0.22365123 -2.7670866 0 482100 -2.767087 -2.767087 0.092819132 0.010673393 0.029148817 0.23863519 -2.767087 0 482200 -2.7670872 -2.7670872 -0.0029468433 -0.0058365752 -0.014047602 0.011043648 -2.7670872 0 482300 -2.7670872 -2.7670872 0.0064882866 0.0059316573 0.007812077 0.0057211257 -2.7670872 0 482400 -2.7670872 -2.7670872 4.1955558e-05 0.00022687656 0.00044115174 -0.00054216162 -2.7670872 0 482500 -2.7670872 -2.7670872 -0.00041677218 -0.00051621013 -0.00062015622 -0.00011395019 -2.7670872 0 482510 -2.7670872 -2.7670872 0.00012115945 9.5902028e-05 7.6841025e-05 0.0001907353 -2.7670872 0 Loop time of 1.79113 on 1 procs for 647 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76698854488 -2.76708721201 -2.76708721201 Force two-norm initial, final = 0.0205395 3.32256e-07 Force max component initial, final = 0.0197254 2.64237e-07 Final line search alpha, max atom move = 1 2.64237e-07 Iterations, force evaluations = 647 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7032 | 1.7032 | 1.7032 | 0.0 | 95.09 Neigh | 0.003453 | 0.003453 | 0.003453 | 0.0 | 0.19 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 0.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.04 Other | | 0.0672 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 482510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482510 -2.7652512 -2.7652512 6.8328163 0.38873435 0.47888931 19.630825 -2.7652512 0 482600 -2.7654224 -2.7654224 -0.65115881 -0.67868349 -0.27351581 -1.0012771 -2.7654224 0 482700 -2.7654245 -2.7654245 0.14409018 0.25881103 0.26778312 -0.094323591 -2.7654245 0 482800 -2.7654252 -2.7654252 0.0065238717 0.10698105 -0.063504908 -0.023904525 -2.7654252 0 482900 -2.7654255 -2.7654255 0.015636629 -0.047124431 0.039746628 0.054287691 -2.7654255 0 483000 -2.7654255 -2.7654255 -0.019280593 -0.0367566 -0.0033462563 -0.017738922 -2.7654255 0 483100 -2.7654255 -2.7654255 -0.00051754825 -0.004465352 0.0067139873 -0.00380128 -2.7654255 0 483200 -2.7654255 -2.7654255 0.0019741606 0.00098927651 0.0029182608 0.0020149445 -2.7654255 0 483300 -2.7654255 -2.7654255 -3.2737321e-05 0.00026750437 -0.0010453791 0.00067966279 -2.7654255 0 483400 -2.7654255 -2.7654255 8.9729081e-05 0.00014302382 0.00011734992 8.8135071e-06 -2.7654255 0 483500 -2.7654255 -2.7654255 -5.8669165e-06 -8.93723e-06 -4.9630312e-07 -8.1672162e-06 -2.7654255 0 483514 -2.7654255 -2.7654255 -9.8322164e-07 -4.6985445e-07 1.3650914e-05 -1.6130724e-05 -2.7654255 0 Loop time of 2.80347 on 1 procs for 1004 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76525115795 -2.76542553267 -2.76542553267 Force two-norm initial, final = 0.0282252 2.9914e-08 Force max component initial, final = 0.0272063 2.23542e-08 Final line search alpha, max atom move = 1 2.23542e-08 Iterations, force evaluations = 1004 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6416 | 2.6416 | 2.6416 | 0.0 | 94.22 Neigh | 0.01532 | 0.01532 | 0.01532 | 0.0 | 0.55 Comm | 0.043746 | 0.043746 | 0.043746 | 0.0 | 1.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.04 Other | | 0.1015 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 483514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483514 -2.7634423 -2.7634423 7.2492855 -0.61808457 0.75200841 21.613933 -2.7634423 0 483600 -2.763644 -2.763644 0.19777922 0.18633508 0.13677115 0.27023143 -2.763644 0 483700 -2.7636455 -2.7636455 0.028378589 0.049731127 0.088547601 -0.053142959 -2.7636455 0 483800 -2.7636455 -2.7636455 -0.019895256 0.0092614532 -0.007087111 -0.061860111 -2.7636455 0 483900 -2.7636455 -2.7636455 0.00022814012 0.00068198522 -0.0010307592 0.0010331944 -2.7636455 0 484000 -2.7636455 -2.7636455 0.0004297529 7.5925021e-05 0.00023758396 0.00097574972 -2.7636455 0 484100 -2.7636455 -2.7636455 -3.1921388e-05 -4.3857237e-05 -2.9388128e-06 -4.8968115e-05 -2.7636455 0 484200 -2.7636455 -2.7636455 -2.42377e-08 2.0034842e-05 2.1798369e-06 -2.2287392e-05 -2.7636455 0 484220 -2.7636455 -2.7636455 6.4008865e-09 4.9117288e-08 1.1940987e-07 -1.493245e-07 -2.7636455 0 Loop time of 1.87462 on 1 procs for 706 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76344225816 -2.76364553428 -2.76364553428 Force two-norm initial, final = 0.0310771 7.2832e-09 Force max component initial, final = 0.0299684 1.49925e-09 Final line search alpha, max atom move = 0.5 7.49627e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7755 | 1.7755 | 1.7755 | 0.0 | 94.71 Neigh | 0.016607 | 0.016607 | 0.016607 | 0.0 | 0.89 Comm | 0.019329 | 0.019329 | 0.019329 | 0.0 | 1.03 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.06237 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 484220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484220 -2.7617165 -2.7617165 7.3097823 -0.58233764 0.88898842 21.622696 -2.7617165 0 484300 -2.7619135 -2.7619135 -0.079692379 -0.43836368 0.26385821 -0.064571665 -2.7619135 0 484400 -2.7619169 -2.7619169 -0.012612766 -0.10914433 0.1817448 -0.11043878 -2.7619169 0 484500 -2.761917 -2.761917 0.015880278 0.023051853 0.046631102 -0.02204212 -2.761917 0 484600 -2.761917 -2.761917 -0.00318777 0.030652431 -0.012315798 -0.027899943 -2.761917 0 484700 -2.761917 -2.761917 0.0003645991 0.0025649806 -0.0095724836 0.0081013003 -2.761917 0 484800 -2.761917 -2.761917 7.7987297e-05 -6.4775249e-05 0.00025164939 4.7087753e-05 -2.761917 0 484865 -2.761917 -2.761917 -1.3057218e-06 -2.2941361e-06 -5.0475013e-07 -1.1182791e-06 -2.761917 0 Loop time of 2.19845 on 1 procs for 645 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76171652484 -2.76191701767 -2.76191701767 Force two-norm initial, final = 0.0310804 4.43448e-09 Force max component initial, final = 0.029995 3.18433e-09 Final line search alpha, max atom move = 1 3.18433e-09 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0858 | 2.0858 | 2.0858 | 0.0 | 94.88 Neigh | 0.0044436 | 0.0044436 | 0.0044436 | 0.0 | 0.20 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 1.43 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.03 Other | | 0.07579 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 484865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484865 -2.7612554 -2.7612554 2.4914499 0.59398241 -0.6886214 7.5689886 -2.7612554 0 484900 -2.7612807 -2.7612807 -0.054361083 -0.18490808 0.013488109 0.0083367264 -2.7612807 0 485000 -2.7612817 -2.7612817 0.0082735524 -0.009247382 0.035066648 -0.00099860874 -2.7612817 0 485100 -2.7612817 -2.7612817 0.00027816656 -0.00061632506 0.00023369537 0.0012171294 -2.7612817 0 485200 -2.7612817 -2.7612817 1.0135699e-05 5.3148765e-05 -5.3402039e-05 3.0660372e-05 -2.7612817 0 485221 -2.7612817 -2.7612817 -1.7147584e-08 -3.0390898e-07 1.0781846e-07 1.4464776e-07 -2.7612817 0 Loop time of 1.36071 on 1 procs for 356 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7612554343 -2.76128168547 -2.76128168547 Force two-norm initial, final = 0.0109361 1.09173e-08 Force max component initial, final = 0.0105051 2.27074e-09 Final line search alpha, max atom move = 0.5 1.13537e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 95.77 Neigh | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.14 Comm | 0.010249 | 0.010249 | 0.010249 | 0.0 | 0.75 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.03 Other | | 0.04501 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 485221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485221 -2.7595252 -2.7595252 6.4520006 -1.5094915 0.5401265 20.325367 -2.7595252 0 485300 -2.7597016 -2.7597016 -0.094352894 0.23273898 -0.45789078 -0.057906881 -2.7597016 0 485400 -2.7597031 -2.7597031 -0.0018411971 -0.032528224 0.056071914 -0.029067281 -2.7597031 0 485500 -2.7597032 -2.7597032 0.0067003607 0.013992046 -0.030423438 0.036532475 -2.7597032 0 485600 -2.7597032 -2.7597032 -0.00038651543 -0.00075501973 -0.0028337278 0.0024292012 -2.7597032 0 485700 -2.7597032 -2.7597032 -0.0022629565 -0.0033505392 -0.0035203923 8.2061964e-05 -2.7597032 0 485800 -2.7597032 -2.7597032 -4.3743563e-05 2.5336643e-05 -5.0193994e-05 -0.00010637334 -2.7597032 0 485864 -2.7597032 -2.7597032 9.928362e-06 3.7251185e-07 -1.3630182e-06 3.0775592e-05 -2.7597032 0 Loop time of 1.91078 on 1 procs for 643 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75952516441 -2.75970318294 -2.75970318294 Force two-norm initial, final = 0.0292515 4.34672e-08 Force max component initial, final = 0.028215 4.27205e-08 Final line search alpha, max atom move = 1 4.27205e-08 Iterations, force evaluations = 643 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 95.41 Neigh | 0.0042 | 0.0042 | 0.0042 | 0.0 | 0.22 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 1.01 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.06339 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 485864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485864 -2.7582123 -2.7582123 5.7306848 -1.2516677 0.5910493 17.852673 -2.7582123 0 485900 -2.7583383 -2.7583383 -0.66255416 -1.4648378 -0.10485036 -0.41797431 -2.7583383 0 486000 -2.7583467 -2.7583467 -0.40401665 -0.98188862 0.062371025 -0.29253234 -2.7583467 0 486100 -2.7583471 -2.7583471 0.013318016 0.026026554 -0.0072796937 0.021207186 -2.7583471 0 486200 -2.7583472 -2.7583472 0.0042858062 0.076927241 0.018520874 -0.082590696 -2.7583472 0 486300 -2.7583472 -2.7583472 0.00096416364 -0.00514513 0.0017258257 0.0063117952 -2.7583472 0 486400 -2.7583472 -2.7583472 0.00055010745 -0.0015873691 0.003304942 -6.725058e-05 -2.7583472 0 486500 -2.7583472 -2.7583472 -0.00013578982 -0.00039439731 0.00046681517 -0.00047978733 -2.7583472 0 486568 -2.7583472 -2.7583472 -1.344771e-05 1.990668e-05 -7.5865897e-05 1.5616086e-05 -2.7583472 0 Loop time of 1.80766 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 = -2.7582123241 -2.75834718023 -2.75834718023 Force two-norm initial, final = 0.0256834 1.40012e-07 Force max component initial, final = 0.0247946 1.05406e-07 Final line search alpha, max atom move = 0.5 5.27032e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7121 | 1.7121 | 1.7121 | 0.0 | 94.72 Neigh | 0.0034878 | 0.0034878 | 0.0034878 | 0.0 | 0.19 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 1.17 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.06994 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 486568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486568 -2.7571129 -2.7571129 4.8003817 -1.2016873 0.51422202 15.088611 -2.7571129 0 486600 -2.7571993 -2.7571993 0.21779189 0.099269327 1.5784717 -1.0243654 -2.7571993 0 486700 -2.7572092 -2.7572092 0.046210172 -0.029414337 0.10774508 0.060299773 -2.7572092 0 486800 -2.7572098 -2.7572098 0.024919156 0.075407763 0.022473454 -0.023123748 -2.7572098 0 486900 -2.7572099 -2.7572099 0.0099160243 -0.03010742 0.017527431 0.042328062 -2.7572099 0 487000 -2.7572099 -2.7572099 0.0039746373 0.0020965192 0.0064557131 0.0033716795 -2.7572099 0 487100 -2.7572099 -2.7572099 0.00047361458 0.0003145836 0.00015851122 0.00094774892 -2.7572099 0 487200 -2.7572099 -2.7572099 1.8192371e-05 7.6513119e-05 4.3414264e-05 -6.5350271e-05 -2.7572099 0 487273 -2.7572099 -2.7572099 -1.1160221e-07 -4.1724122e-07 5.0186262e-08 3.2248347e-08 -2.7572099 0 Loop time of 1.90824 on 1 procs for 705 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75711287303 -2.7572098737 -2.7572098737 Force two-norm initial, final = 0.0217161 7.97947e-10 Force max component initial, final = 0.0209648 5.79975e-10 Final line search alpha, max atom move = 0.5 2.89987e-10 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8123 | 1.8123 | 1.8123 | 0.0 | 94.97 Neigh | 0.0028327 | 0.0028327 | 0.0028327 | 0.0 | 0.15 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 1.11 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.04 Other | | 0.0709 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 487273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487273 -2.7562308 -2.7562308 3.5029968 -1.3587184 0.17912011 11.688589 -2.7562308 0 487300 -2.7562873 -2.7562873 -1.2437431 -1.8395924 -1.0777524 -0.81388456 -2.7562873 0 487400 -2.756292 -2.756292 0.0030974765 -0.046144826 -0.033294607 0.088731863 -2.756292 0 487500 -2.7562921 -2.7562921 0.0079807619 0.012489964 0.0072344988 0.0042178235 -2.7562921 0 487600 -2.7562921 -2.7562921 -0.00058805923 -4.1902453e-05 -0.00020052584 -0.0015217494 -2.7562921 0 487700 -2.7562921 -2.7562921 4.7128486e-05 9.5431327e-05 4.3085813e-06 4.164555e-05 -2.7562921 0 487763 -2.7562921 -2.7562921 4.0726679e-06 -2.6118956e-06 7.8189771e-06 7.0109223e-06 -2.7562921 0 Loop time of 1.30502 on 1 procs for 490 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 = -2.75623075137 -2.75629207918 -2.75629207918 Force two-norm initial, final = 0.0169026 1.63776e-08 Force max component initial, final = 0.0162467 1.08709e-08 Final line search alpha, max atom move = 1 1.08709e-08 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2384 | 1.2384 | 1.2384 | 0.0 | 94.90 Neigh | 0.0021002 | 0.0021002 | 0.0021002 | 0.0 | 0.16 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 1.13 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.04902 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487763 -2.7555564 -2.7555564 2.9411511 -0.86757203 0.31216842 9.3788569 -2.7555564 0 487800 -2.7555921 -2.7555921 0.40353218 0.24188639 0.28861095 0.68009922 -2.7555921 0 487900 -2.7555946 -2.7555946 -0.18534894 -0.10288225 -0.2176774 -0.23548718 -2.7555946 0 488000 -2.7555947 -2.7555947 0.04529743 0.037605861 0.062572742 0.035713686 -2.7555947 0 488100 -2.7555947 -2.7555947 -0.010290738 -0.01426776 -0.012172395 -0.0044320591 -2.7555947 0 488200 -2.7555947 -2.7555947 -5.1341261e-05 -8.3768523e-05 2.8351424e-05 -9.8606683e-05 -2.7555947 0 Loop time of 1.10501 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 = -2.75555636092 -2.75559471725 -2.75559471725 Force two-norm initial, final = 0.0135084 2.09863e-07 Force max component initial, final = 0.01304 1.37098e-07 Final line search alpha, max atom move = 1 1.37098e-07 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 94.64 Neigh | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.19 Comm | 0.013101 | 0.013101 | 0.013101 | 0.0 | 1.19 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.05 Other | | 0.04338 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488200 -2.7550846 -2.7550846 2.0571369 -0.63050312 0.21509874 6.586815 -2.7550846 0 488300 -2.7551038 -2.7551038 -0.4011931 -0.40690791 -0.60089646 -0.19577494 -2.7551038 0 488400 -2.7551038 -2.7551038 -0.00063480632 0.0038178159 -0.0015720057 -0.0041502291 -2.7551038 0 488500 -2.7551039 -2.7551039 0.0048714583 0.0079745504 0.0038510361 0.0027887882 -2.7551039 0 488555 -2.7551039 -2.7551039 1.4364981e-10 5.5668932e-06 5.7159337e-07 -6.1380556e-06 -2.7551039 0 Loop time of 0.918735 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 = -2.75508464592 -2.75510385111 -2.75510385111 Force two-norm initial, final = 0.00948858 1.13991e-07 Force max component initial, final = 0.00916023 2.98294e-08 Final line search alpha, max atom move = 0.5 1.49147e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87097 | 0.87097 | 0.87097 | 0.0 | 94.80 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.08 Comm | 0.010669 | 0.010669 | 0.010669 | 0.0 | 1.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.04 Other | | 0.03588 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 488555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488555 -2.7548066 -2.7548066 1.2073911 -0.3737303 0.12042394 3.8754797 -2.7548066 0 488600 -2.7548131 -2.7548131 0.32502698 0.67094697 0.42344004 -0.11930606 -2.7548131 0 488700 -2.7548134 -2.7548134 0.0056822992 0.0091046518 0.0064243924 0.0015178533 -2.7548134 0 488800 -2.7548134 -2.7548134 0.033298133 0.047952268 0.033493562 0.01844857 -2.7548134 0 488900 -2.7548134 -2.7548134 9.9680921e-05 0.0001295259 6.3462466e-05 0.0001060544 -2.7548134 0 488915 -2.7548134 -2.7548134 3.526683e-07 -3.1434699e-07 4.0076083e-07 9.7159107e-07 -2.7548134 0 Loop time of 1.03106 on 1 procs for 360 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75480662925 -2.75481338747 -2.75481338747 Force two-norm initial, final = 0.00558258 9.86966e-08 Force max component initial, final = 0.00539053 2.02141e-08 Final line search alpha, max atom move = 0.5 1.01071e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98532 | 0.98532 | 0.98532 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010366 | 0.010366 | 0.010366 | 0.0 | 1.01 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.04 Other | | 0.03487 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488915 -2.7547186 -2.7547186 0.38789795 -0.11081953 0.028808647 1.2457047 -2.7547186 0 489000 -2.7547193 -2.7547193 0.076640129 0.0081772035 0.098053667 0.12368952 -2.7547193 0 489100 -2.7547193 -2.7547193 0.0089288899 0.044161335 -0.0020547303 -0.015319935 -2.7547193 0 489200 -2.7547193 -2.7547193 -0.0047577984 -0.0065115339 -0.00080243407 -0.0069594272 -2.7547193 0 489300 -2.7547193 -2.7547193 0.00078907541 0.002266801 0.004771141 -0.0046707157 -2.7547193 0 489400 -2.7547193 -2.7547193 -6.1071934e-05 -0.00012327989 -8.4745554e-05 2.480964e-05 -2.7547193 0 489500 -2.7547193 -2.7547193 6.9321731e-05 5.5851211e-05 7.4294523e-05 7.7819458e-05 -2.7547193 0 489583 -2.7547193 -2.7547193 -2.039116e-07 -1.5893489e-06 -1.7839163e-06 2.7615304e-06 -2.7547193 0 Loop time of 1.71674 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75471860174 -2.75471931319 -2.75471931319 Force two-norm initial, final = 0.00179298 5.09801e-09 Force max component initial, final = 0.00173287 3.8415e-09 Final line search alpha, max atom move = 1 3.8415e-09 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6308 | 1.6308 | 1.6308 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 1.14 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.04 Other | | 0.06555 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489583 -2.7548194 -2.7548194 -0.40725899 0.1476276 -0.059947031 -1.3094576 -2.7548194 0 489600 -2.7548201 -2.7548201 0.10547075 0.16014582 0.079743004 0.076523423 -2.7548201 0 489700 -2.7548202 -2.7548202 0.026810302 -0.035863126 0.088844493 0.027449538 -2.7548202 0 489800 -2.7548202 -2.7548202 -0.00045127205 0.00034550131 -0.0029532384 0.0012539209 -2.7548202 0 489900 -2.7548202 -2.7548202 -2.2509686e-05 0.0062517743 -0.0057320481 -0.00058725522 -2.7548202 0 489939 -2.7548202 -2.7548202 1.6528261e-07 6.4308336e-07 -2.2074964e-07 7.3514122e-08 -2.7548202 0 Loop time of 0.890597 on 1 procs for 356 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 = -2.7548194423 -2.75482023918 -2.75482023918 Force two-norm initial, final = 0.00188986 4.53863e-08 Force max component initial, final = 0.00182162 9.48775e-09 Final line search alpha, max atom move = 0.5 4.74387e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84516 | 0.84516 | 0.84516 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010443 | 0.010443 | 0.010443 | 0.0 | 1.17 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.03452 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489939 -2.7551107 -2.7551107 -1.1844309 0.39229715 -0.14622207 -3.7993676 -2.7551107 0 490000 -2.7551175 -2.7551175 0.12980349 0.37127557 0.021065019 -0.0029301273 -2.7551175 0 490100 -2.7551176 -2.7551176 0.022247189 0.045128926 0.012459637 0.0091530033 -2.7551176 0 490200 -2.7551176 -2.7551176 0.0018977859 0.0039145296 0.00088486354 0.00089396447 -2.7551176 0 490294 -2.7551176 -2.7551176 -1.3843695e-06 -6.8719236e-07 -1.4890955e-06 -1.9768206e-06 -2.7551176 0 Loop time of 0.887425 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 = -2.75511070629 -2.75511755409 -2.75511755409 Force two-norm initial, final = 0.00547713 1.20492e-07 Force max component initial, final = 0.0052852 2.47489e-08 Final line search alpha, max atom move = 0.5 1.23744e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84201 | 0.84201 | 0.84201 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010316 | 0.010316 | 0.010316 | 0.0 | 1.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.04 Other | | 0.03468 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490294 -2.7555965 -2.7555965 -1.9491161 0.61422434 -0.23019706 -6.2313757 -2.7555965 0 490300 -2.7556092 -2.7556092 -0.33850777 -0.31921642 -0.42006333 -0.27624358 -2.7556092 0 490400 -2.7556152 -2.7556152 0.012044101 0.01553155 -0.022573681 0.043174434 -2.7556152 0 490500 -2.7556153 -2.7556153 0.00020008846 0.001458589 -0.00061954958 -0.00023877401 -2.7556153 0 490600 -2.7556153 -2.7556153 -0.0002094691 -4.5412916e-05 -0.00020281966 -0.00038017473 -2.7556153 0 490700 -2.7556153 -2.7556153 2.8060831e-05 2.7324189e-05 6.1364926e-05 -4.5066225e-06 -2.7556153 0 490800 -2.7556153 -2.7556153 2.7872128e-06 2.7794471e-06 6.9076933e-06 -1.325502e-06 -2.7556153 0 490852 -2.7556153 -2.7556153 7.0536224e-07 3.5640195e-06 1.2514363e-06 -2.6993691e-06 -2.7556153 0 Loop time of 1.47468 on 1 procs for 558 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 = -2.75559646396 -2.75561525715 -2.75561525715 Force two-norm initial, final = 0.00897922 6.47252e-09 Force max component initial, final = 0.00866739 4.95635e-09 Final line search alpha, max atom move = 1 4.95635e-09 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 94.97 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.08 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 1.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.04 Other | | 0.05567 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 490852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490852 -2.7562828 -2.7562828 -2.704648 0.80384863 -0.31137928 -8.6064134 -2.7562828 0 490900 -2.7563178 -2.7563178 0.54573738 -0.58593134 0.97604553 1.247098 -2.7563178 0 491000 -2.7563194 -2.7563194 -0.01082529 0.0039590002 -0.018783408 -0.017651462 -2.7563194 0 491100 -2.7563194 -2.7563194 -0.0013912501 -0.0048702495 -0.0037857389 0.0044822381 -2.7563194 0 491200 -2.7563194 -2.7563194 0.00070893277 0.0011834108 0.0013113195 -0.00036793205 -2.7563194 0 491300 -2.7563194 -2.7563194 2.4471404e-06 -1.5727273e-06 -6.8584255e-05 7.7498404e-05 -2.7563194 0 491400 -2.7563194 -2.7563194 8.1678339e-06 2.422104e-05 -8.3493014e-07 1.1173923e-06 -2.7563194 0 491500 -2.7563194 -2.7563194 -1.8450986e-09 -2.4193252e-09 -1.563988e-09 -1.5519826e-09 -2.7563194 0 491557 -2.7563194 -2.7563194 -2.5847963e-10 2.104411e-09 -1.3144932e-09 -1.5653567e-09 -2.7563194 0 Loop time of 1.79262 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 = -2.75628279905 -2.75631939635 -2.75631939635 Force two-norm initial, final = 0.0123966 4.69017e-12 Force max component initial, final = 0.0119688 2.92579e-12 Final line search alpha, max atom move = 0.5 1.46289e-12 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6999 | 1.6999 | 1.6999 | 0.0 | 94.83 Neigh | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.06 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 1.17 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.06961 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 491557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491557 -2.7571785 -2.7571785 -3.0986851 1.3995242 -0.31040681 -10.385173 -2.7571785 0 491600 -2.7572336 -2.7572336 0.19438683 0.13468549 0.44447564 0.0039993675 -2.7572336 0 491700 -2.7572368 -2.7572368 -0.10674848 0.015482942 -0.19533924 -0.14038915 -2.7572368 0 491800 -2.7572369 -2.7572369 0.0024018487 -0.013408554 0.016286606 0.0043274939 -2.7572369 0 491900 -2.7572369 -2.7572369 0.00094242508 0.0020218737 -8.5811655e-05 0.00089121317 -2.7572369 0 492000 -2.7572369 -2.7572369 -4.704464e-06 -1.3943705e-05 -4.4727351e-06 4.3030477e-06 -2.7572369 0 492083 -2.7572369 -2.7572369 -1.9079188e-06 -2.569868e-06 -1.6984709e-06 -1.4554175e-06 -2.7572369 0 Loop time of 1.3796 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 = -2.75717853079 -2.75723687095 -2.75723687095 Force two-norm initial, final = 0.0150568 5.74997e-09 Force max component initial, final = 0.014439 3.57177e-09 Final line search alpha, max atom move = 1 3.57177e-09 Iterations, force evaluations = 526 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3085 | 1.3085 | 1.3085 | 0.0 | 94.84 Neigh | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.09 Comm | 0.016105 | 0.016105 | 0.016105 | 0.0 | 1.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.05318 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492083 -2.7582965 -2.7582965 -3.8419231 1.4820265 -0.38288709 -12.624909 -2.7582965 0 492100 -2.7583693 -2.7583693 0.35199454 0.025890522 0.56180175 0.46829136 -2.7583693 0 492200 -2.7583819 -2.7583819 0.022531612 0.015914628 -0.015129594 0.066809802 -2.7583819 0 492300 -2.7583819 -2.7583819 0.00247487 0.0023710475 0.0024124743 0.0026410883 -2.7583819 0 492394 -2.7583819 -2.7583819 -2.8429387e-05 -1.6868753e-05 2.5381672e-05 -9.3801081e-05 -2.7583819 0 Loop time of 0.804806 on 1 procs for 311 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 = -2.75829651203 -2.75838188571 -2.75838188571 Force two-norm initial, final = 0.0182613 1.61121e-07 Force max component initial, final = 0.0175475 1.30378e-07 Final line search alpha, max atom move = 1 1.30378e-07 Iterations, force evaluations = 311 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76309 | 0.76309 | 0.76309 | 0.0 | 94.82 Neigh | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.16 Comm | 0.0092759 | 0.0092759 | 0.0092759 | 0.0 | 1.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.04 Other | | 0.03079 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 492394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492394 -2.7596246 -2.7596246 -4.8759873 1.0351632 -0.51192154 -15.151204 -2.7596246 0 492400 -2.7597061 -2.7597061 -0.46750084 -0.59012297 -0.98617556 0.17379602 -2.7597061 0 492500 -2.7597405 -2.7597405 0.43684356 0.43810375 0.95801856 -0.085591634 -2.7597405 0 492600 -2.7597444 -2.7597444 0.18198408 0.02860398 0.0092667875 0.50808148 -2.7597444 0 492700 -2.7597454 -2.7597454 0.052063857 0.18072089 0.040577086 -0.065106401 -2.7597454 0 492800 -2.7597458 -2.7597458 0.015209774 0.036461728 -0.008754758 0.017922353 -2.7597458 0 492900 -2.7597458 -2.7597458 0.00061691907 -0.00051777056 0.0014117428 0.00095678492 -2.7597458 0 493000 -2.7597458 -2.7597458 0.00017847714 0.00049372406 -0.00019247132 0.00023417868 -2.7597458 0 493100 -2.7597458 -2.7597458 -5.6358359e-05 -0.00038553789 -0.00012057938 0.0003370422 -2.7597458 0 493151 -2.7597458 -2.7597458 -1.4863565e-06 6.6691481e-06 -4.006005e-06 -7.1222126e-06 -2.7597458 0 Loop time of 2.02222 on 1 procs for 757 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 = -2.75962458245 -2.75974579915 -2.75974579915 Force two-norm initial, final = 0.0217896 1.6847e-08 Force max component initial, final = 0.0210515 9.89595e-09 Final line search alpha, max atom move = 1 9.89595e-09 Iterations, force evaluations = 757 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9226 | 1.9226 | 1.9226 | 0.0 | 95.07 Neigh | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.05 Comm | 0.022464 | 0.022464 | 0.022464 | 0.0 | 1.11 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.04 Other | | 0.07512 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 493151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493151 -2.7611705 -2.7611705 -5.6831928 0.74618483 -0.44222981 -17.353533 -2.7611705 0 493200 -2.761317 -2.761317 1.0832285 1.2598132 0.76875972 1.2211125 -2.761317 0 493300 -2.7613281 -2.7613281 -0.32967728 -0.094565706 -0.30690129 -0.58756485 -2.7613281 0 493400 -2.7613285 -2.7613285 0.030262037 0.041382465 0.026950393 0.022453254 -2.7613285 0 493500 -2.7613286 -2.7613286 -0.0061272923 -0.010469886 -0.017215396 0.0093034058 -2.7613286 0 493600 -2.7613286 -2.7613286 0.0041812515 0.003496644 0.0041895403 0.0048575702 -2.7613286 0 493700 -2.7613286 -2.7613286 1.2938661e-06 1.6555745e-06 -1.202802e-06 3.4288257e-06 -2.7613286 0 493733 -2.7613286 -2.7613286 9.0971871e-06 4.9830855e-06 5.074476e-06 1.7234e-05 -2.7613286 0 Loop time of 1.48387 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 = -2.76117052267 -2.76132856128 -2.76132856128 Force two-norm initial, final = 0.024891 2.87242e-08 Force max component initial, final = 0.0241011 2.39357e-08 Final line search alpha, max atom move = 1 2.39357e-08 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4082 | 1.4082 | 1.4082 | 0.0 | 94.90 Neigh | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.12 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 1.14 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.04 Other | | 0.05624 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493733 -2.7629121 -2.7629121 -6.0115587 0.61253747 -0.79583547 -17.851378 -2.7629121 0 493800 -2.7630863 -2.7630863 0.25498499 0.1051997 -0.15296883 0.8127241 -2.7630863 0 493900 -2.7630933 -2.7630933 0.28928491 0.29509427 0.044786017 0.52797446 -2.7630933 0 494000 -2.7630948 -2.7630948 0.2096308 0.29229174 0.055890579 0.28071007 -2.7630948 0 494100 -2.7630955 -2.7630955 0.23005854 -0.08717882 0.45777099 0.31958344 -2.7630955 0 494200 -2.7630956 -2.7630956 -0.0031246068 -0.0012021061 -0.0048653589 -0.0033063554 -2.7630956 0 494300 -2.7630956 -2.7630956 0.0001444653 0.0001172012 0.00018454964 0.00013164507 -2.7630956 0 494347 -2.7630956 -2.7630956 7.4210415e-05 0.00019762236 3.4695907e-05 -9.6870233e-06 -2.7630956 0 Loop time of 1.61107 on 1 procs for 614 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 = -2.76291210204 -2.76309558887 -2.76309558887 Force two-norm initial, final = 0.0256898 2.80589e-07 Force max component initial, final = 0.0247803 2.74161e-07 Final line search alpha, max atom move = 1 2.74161e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 94.42 Neigh | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.07 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 1.14 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.04 Other | | 0.06948 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494347 -2.7647781 -2.7647781 -6.2619143 0.37203466 -0.47551979 -18.682258 -2.7647781 0 494400 -2.764967 -2.764967 -0.57735102 -2.2233797 -0.55664031 1.047967 -2.764967 0 494500 -2.764973 -2.764973 0.13642083 0.15739083 0.2488253 0.0030463809 -2.764973 0 494600 -2.7649731 -2.7649731 -0.025568115 -0.029832432 -0.027611138 -0.019260775 -2.7649731 0 494700 -2.7649732 -2.7649732 -0.0023077789 0.0022891039 -0.012019224 0.0028067832 -2.7649732 0 494800 -2.7649732 -2.7649732 0.0012294446 6.5687929e-05 -0.00083823136 0.0044608771 -2.7649732 0 494900 -2.7649732 -2.7649732 3.5512086e-05 2.7520445e-05 -3.4112964e-06 8.2427109e-05 -2.7649732 0 494963 -2.7649732 -2.7649732 5.9238869e-06 3.0747614e-05 3.3724121e-05 -4.6700074e-05 -2.7649732 0 Loop time of 1.64414 on 1 procs for 616 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 = -2.76477808658 -2.76497316664 -2.76497316664 Force two-norm initial, final = 0.0268314 9.18748e-08 Force max component initial, final = 0.02592 6.47962e-08 Final line search alpha, max atom move = 1 6.47962e-08 Iterations, force evaluations = 616 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5591 | 1.5591 | 1.5591 | 0.0 | 94.83 Neigh | 0.0042508 | 0.0042508 | 0.0042508 | 0.0 | 0.26 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 1.13 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.04 Other | | 0.06143 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494963 -2.7666287 -2.7666287 -6.2346774 -0.651128 -0.19997964 -17.852925 -2.7666287 0 495000 -2.766796 -2.766796 0.19450085 0.63483435 -0.59491579 0.54358399 -2.766796 0 495100 -2.7668084 -2.7668084 -0.032065538 -0.049181082 0.064975813 -0.11199134 -2.7668084 0 495200 -2.7668085 -2.7668085 0.042622203 -0.031322228 0.05137469 0.10781415 -2.7668085 0 495300 -2.7668085 -2.7668085 -0.00022156886 -0.00011625294 0.00019601407 -0.0007444677 -2.7668085 0 495400 -2.7668085 -2.7668085 5.2430836e-05 0.00016654661 -6.4293738e-05 5.5039632e-05 -2.7668085 0 495500 -2.7668085 -2.7668085 1.2458271e-06 -7.9789656e-06 7.0793186e-06 4.6371283e-06 -2.7668085 0 495600 -2.7668085 -2.7668085 1.2851151e-06 3.0944408e-06 1.8870222e-06 -1.1261178e-06 -2.7668085 0 495686 -2.7668085 -2.7668085 1.1341347e-08 1.7940811e-07 -1.8516088e-07 3.9776811e-08 -2.7668085 0 Loop time of 2.13687 on 1 procs for 723 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76662871426 -2.76680845598 -2.76680845598 Force two-norm initial, final = 0.0256547 4.28934e-10 Force max component initial, final = 0.0247567 2.56649e-10 Final line search alpha, max atom move = 0.5 1.28324e-10 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0535 | 2.0535 | 2.0535 | 0.0 | 96.10 Neigh | 0.0019674 | 0.0019674 | 0.0019674 | 0.0 | 0.09 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 0.89 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.04 Other | | 0.06155 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495686 -2.7682396 -2.7682396 -5.1788824 -0.88310662 0.29527367 -14.948814 -2.7682396 0 495700 -2.7683484 -2.7683484 -0.5564592 -0.40789674 -0.50814307 -0.75333778 -2.7683484 0 495800 -2.7683623 -2.7683623 -0.45423724 -0.4460485 -0.62286188 -0.29380135 -2.7683623 0 495900 -2.7683644 -2.7683644 -0.18773781 -0.27572643 -0.15245467 -0.13503231 -2.7683644 0 496000 -2.7683652 -2.7683652 -0.15757737 -0.16661399 -0.20566539 -0.10045272 -2.7683652 0 496100 -2.7683654 -2.7683654 -0.00054028019 0.019760623 -0.016319228 -0.0050622352 -2.7683654 0 496200 -2.7683654 -2.7683654 -0.011645445 -0.0066180815 -0.034144491 0.0058262361 -2.7683654 0 496300 -2.7683654 -2.7683654 0.0018014695 3.8257215e-05 0.0033384576 0.0020276937 -2.7683654 0 496400 -2.7683654 -2.7683654 0.00078356172 0.00091766577 0.00025419064 0.0011788288 -2.7683654 0 496500 -2.7683654 -2.7683654 -2.0747977e-05 1.2457154e-05 -5.1853582e-05 -2.2847504e-05 -2.7683654 0 496600 -2.7683654 -2.7683654 5.4713813e-09 -2.4675404e-07 3.1967717e-07 -5.6508981e-08 -2.7683654 0 496676 -2.7683654 -2.7683654 7.6039623e-09 3.3768897e-09 9.832607e-09 9.6023903e-09 -2.7683654 0 Loop time of 2.60485 on 1 procs for 990 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76823957337 -2.76836544706 -2.76836544706 Force two-norm initial, final = 0.0215162 2.49847e-11 Force max component initial, final = 0.0207195 1.36232e-11 Final line search alpha, max atom move = 1 1.36232e-11 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4555 | 2.4555 | 2.4555 | 0.0 | 94.27 Neigh | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.05 Comm | 0.025256 | 0.025256 | 0.025256 | 0.0 | 0.97 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.04 Other | | 0.1217 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496676 -2.7693331 -2.7693331 -3.3035665 -1.1741075 1.0280602 -9.7646522 -2.7693331 0 496700 -2.7693822 -2.7693822 1.0779773 0.42271245 1.1822536 1.6289659 -2.7693822 0 496800 -2.7693858 -2.7693858 -0.044758342 -0.16113757 -0.070765865 0.097628405 -2.7693858 0 496900 -2.7693858 -2.7693858 -0.003353846 -0.0013495652 0.010284619 -0.018996591 -2.7693858 0 497000 -2.7693858 -2.7693858 0.0088281788 0.0088421751 0.0082514915 0.0093908698 -2.7693858 0 497100 -2.7693858 -2.7693858 0.00053701865 0.00086542085 0.0002161096 0.00052952551 -2.7693858 0 497176 -2.7693858 -2.7693858 4.8002133e-06 4.9191225e-06 1.1055398e-05 -1.573881e-06 -2.7693858 0 Loop time of 1.14644 on 1 procs for 500 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 = -2.76933311771 -2.76938581507 -2.76938581507 Force two-norm initial, final = 0.0142009 1.94723e-08 Force max component initial, final = 0.0135289 1.53131e-08 Final line search alpha, max atom move = 1 1.53131e-08 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 95.21 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.10 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 1.10 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.04 Other | | 0.04054 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 497176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497176 -2.7696853 -2.7696853 -1.0897812 -2.2081706 1.7776528 -2.8388259 -2.7696853 0 497200 -2.7696894 -2.7696894 -0.018810172 0.018332099 0.044156253 -0.11891887 -2.7696894 0 497300 -2.7696898 -2.7696898 0.025425219 0.017847254 -0.0011456547 0.059574058 -2.7696898 0 497400 -2.7696898 -2.7696898 -0.0092398403 -0.0063364556 -0.0041174677 -0.017265598 -2.7696898 0 497500 -2.7696898 -2.7696898 0.0063223602 0.0039416428 0.0049390585 0.010086379 -2.7696898 0 497600 -2.7696898 -2.7696898 -0.00082355849 -0.00087338359 -0.00069941686 -0.00089787503 -2.7696898 0 497700 -2.7696898 -2.7696898 -0.0010039623 -0.00023471555 -0.0016333305 -0.0011438408 -2.7696898 0 497800 -2.7696898 -2.7696898 -1.1378116e-05 -3.0092142e-05 8.4857384e-06 -1.2527943e-05 -2.7696898 0 497900 -2.7696898 -2.7696898 -8.6818089e-06 -1.3450029e-05 -3.9892175e-07 -1.2196476e-05 -2.7696898 0 498000 -2.7696898 -2.7696898 -2.9483663e-07 1.198748e-08 -4.6130327e-07 -4.3519411e-07 -2.7696898 0 498100 -2.7696898 -2.7696898 2.7743171e-09 3.9422581e-08 -9.0494894e-09 -2.2050141e-08 -2.7696898 0 498200 -2.7696898 -2.7696898 -7.8471439e-10 -2.0028053e-09 -8.1386481e-11 -2.6995143e-10 -2.7696898 0 498232 -2.7696898 -2.7696898 -2.205376e-11 -2.4751351e-10 1.0291822e-09 -8.4783e-10 -2.7696898 0 Loop time of 2.63702 on 1 procs for 1056 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76968530291 -2.76968977183 -2.76968977183 Force two-norm initial, final = 0.0056633 2.01264e-12 Force max component initial, final = 0.00393228 1.42538e-12 Final line search alpha, max atom move = 0.5 7.12688e-13 Iterations, force evaluations = 1056 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4734 | 2.4734 | 2.4734 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026891 | 0.026891 | 0.026891 | 0.0 | 1.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.04 Other | | 0.1354 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498232 -2.7692617 -2.7692617 1.4865515 -2.6187304 2.5248998 4.5534852 -2.7692617 0 498300 -2.7692726 -2.7692726 -0.030202088 0.054343594 -0.040302446 -0.10464741 -2.7692726 0 498400 -2.7692728 -2.7692728 -0.010706914 -0.010851446 -0.013238416 -0.0080308793 -2.7692728 0 498500 -2.7692728 -2.7692728 -0.0020110318 -0.0053789286 -0.0017872604 0.0011330935 -2.7692728 0 498587 -2.7692728 -2.7692728 3.085754e-08 1.8449127e-05 -1.7360551e-05 -9.960034e-07 -2.7692728 0 Loop time of 0.845665 on 1 procs for 355 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76926168053 -2.76927276622 -2.76927276622 Force two-norm initial, final = 0.00826321 6.09543e-08 Force max component initial, final = 0.00630694 2.55598e-08 Final line search alpha, max atom move = 0.5 1.27799e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80674 | 0.80674 | 0.80674 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089898 | 0.0089898 | 0.0089898 | 0.0 | 1.06 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.04 Other | | 0.0295 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498587 -2.7682584 -2.7682584 3.5778074 -2.7899106 2.9950294 10.528303 -2.7682584 0 498600 -2.7683025 -2.7683025 0.87108227 1.5100416 0.57042572 0.53277952 -2.7683025 0 498700 -2.768312 -2.768312 0.59312637 0.58136199 0.86769048 0.33032666 -2.768312 0 498800 -2.7683127 -2.7683127 -0.03503839 0.054010829 -0.10747082 -0.051655181 -2.7683127 0 498900 -2.7683127 -2.7683127 -0.012911333 -0.040210815 0.0090372249 -0.0075604085 -2.7683127 0 499000 -2.7683128 -2.7683128 -0.0012828291 0.0029476194 -0.012330134 0.0055340275 -2.7683128 0 499100 -2.7683128 -2.7683128 -0.00025584891 -0.00064162796 -3.7012155e-05 -8.8906624e-05 -2.7683128 0 499200 -2.7683128 -2.7683128 -6.1045595e-05 -5.6317271e-05 -7.2339761e-05 -5.4479754e-05 -2.7683128 0 499296 -2.7683128 -2.7683128 7.577464e-09 2.3086012e-07 -2.605538e-07 5.242608e-08 -2.7683128 0 Loop time of 1.70166 on 1 procs for 709 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76825836453 -2.76831275933 -2.76831275933 Force two-norm initial, final = 0.0161661 6.7536e-09 Force max component initial, final = 0.0145839 1.745e-09 Final line search alpha, max atom move = 0.5 8.72498e-10 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 94.64 Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.09 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 1.07 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.04 Other | | 0.07072 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499296 -2.7669662 -2.7669662 4.9791497 -2.2968529 3.1152517 14.11905 -2.7669662 0 499300 -2.7669891 -2.7669891 -9.1463831 -15.644756 -16.955455 5.161062 -2.7669891 0 499400 -2.7670589 -2.7670589 -0.0022159511 -0.086891728 -0.10858895 0.18883283 -2.7670589 0 499500 -2.7670596 -2.7670596 0.15877142 0.13952674 0.20739287 0.12939464 -2.7670596 0 499600 -2.7670597 -2.7670597 -0.01078254 -0.0025136477 0.0012725268 -0.031106499 -2.7670597 0 499700 -2.7670598 -2.7670598 -0.0076020738 -0.024640002 -0.014407845 0.016241627 -2.7670598 0 499800 -2.7670598 -2.7670598 0.0001387562 0.00017808773 0.00025525402 -1.7073141e-05 -2.7670598 0 499900 -2.7670598 -2.7670598 -2.6729633e-05 -3.083072e-05 -3.5629106e-05 -1.3729071e-05 -2.7670598 0 499928 -2.7670598 -2.7670598 -7.8932458e-06 -6.1419158e-06 -9.0712457e-06 -8.466576e-06 -2.7670598 0 Loop time of 1.43592 on 1 procs for 632 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76696617006 -2.76705977034 -2.76705977034 Force two-norm initial, final = 0.0209922 1.92512e-08 Force max component initial, final = 0.0195623 1.25713e-08 Final line search alpha, max atom move = 1 1.25713e-08 Iterations, force evaluations = 632 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 93.94 Neigh | 0.0031478 | 0.0031478 | 0.0031478 | 0.0 | 0.22 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 1.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.04 Other | | 0.06685 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 499928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499928 -2.7656239 -2.7656239 5.1814606 -2.59455 2.9415099 15.197422 -2.7656239 0 500000 -2.7657267 -2.7657267 0.067274901 0.09261025 -0.048204305 0.15741876 -2.7657267 0 500100 -2.7657294 -2.7657294 -0.029047335 0.27666978 -0.10597097 -0.25784081 -2.7657294 0 500200 -2.7657297 -2.7657297 -0.057782274 -0.13266665 -0.10385102 0.063170854 -2.7657297 0 500300 -2.7657298 -2.7657298 -0.070653061 -0.072542286 -0.097246374 -0.042170523 -2.7657298 0 500400 -2.7657298 -2.7657298 0.0022385378 0.00034686641 0.0022194605 0.0041492865 -2.7657298 0 500500 -2.7657298 -2.7657298 1.0743584e-05 -2.0363402e-05 5.4463812e-05 -1.8696576e-06 -2.7657298 0 500513 -2.7657298 -2.7657298 4.8733023e-06 2.1719304e-06 7.3823805e-06 5.0655959e-06 -2.7657298 0 Loop time of 1.22196 on 1 procs for 585 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 = -2.7656239315 -2.7657297754 -2.7657297754 Force two-norm initial, final = 0.0225039 1.40028e-08 Force max component initial, final = 0.0210632 1.02345e-08 Final line search alpha, max atom move = 1 1.02345e-08 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 94.76 Neigh | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.19 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 1.21 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.04622 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 500513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500513 -2.7643658 -2.7643658 4.9670302 -2.3018048 2.5993608 14.603535 -2.7643658 0 500600 -2.7644619 -2.7644619 -0.025086196 -0.3479869 0.024668253 0.24806005 -2.7644619 0 500700 -2.7644622 -2.7644622 0.059675474 0.081244594 0.082537175 0.015244651 -2.7644622 0 500800 -2.7644623 -2.7644623 -0.00099840858 0.00099908261 0.0026181923 -0.0066125006 -2.7644623 0 500900 -2.7644623 -2.7644623 -0.00057964779 -0.0017356127 -0.0012031922 0.0011998615 -2.7644623 0 501000 -2.7644623 -2.7644623 -1.1489072e-06 4.5248554e-06 1.6848521e-05 -2.4820098e-05 -2.7644623 0 501100 -2.7644623 -2.7644623 -4.7948746e-07 -8.3028155e-06 -5.9202921e-06 1.2784645e-05 -2.7644623 0 501200 -2.7644623 -2.7644623 7.0487182e-09 2.8768031e-08 1.781704e-08 -2.5438916e-08 -2.7644623 0 501213 -2.7644623 -2.7644623 2.3250355e-09 -9.074355e-09 -5.8368247e-09 2.1886286e-08 -2.7644623 0 Loop time of 1.60659 on 1 procs for 700 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 = -2.76436575496 -2.76446225741 -2.76446225741 Force two-norm initial, final = 0.0215212 3.45614e-11 Force max component initial, final = 0.020247 3.03428e-11 Final line search alpha, max atom move = 1 3.03428e-11 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.526 | 1.526 | 1.526 | 0.0 | 94.98 Neigh | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.10 Comm | 0.018531 | 0.018531 | 0.018531 | 0.0 | 1.15 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.04 Other | | 0.05968 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 501213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501213 -2.7632706 -2.7632706 4.2018305 -2.2663557 2.0196732 12.852174 -2.7632706 0 501300 -2.763345 -2.763345 -0.12801177 -0.18397268 -0.076798603 -0.12326403 -2.763345 0 501400 -2.7633451 -2.7633451 0.0039406729 0.0045469222 0.0015950317 0.0056800649 -2.7633451 0 501500 -2.7633451 -2.7633451 -6.3783845e-05 5.030362e-05 -4.7578929e-05 -0.00019407623 -2.7633451 0 Loop time of 0.617417 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76327058963 -2.76334510808 -2.76334510808 Force two-norm initial, final = 0.0189279 3.03202e-07 Force max component initial, final = 0.0178248 2.69155e-07 Final line search alpha, max atom move = 1 2.69155e-07 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58397 | 0.58397 | 0.58397 | 0.0 | 94.58 Neigh | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.26 Comm | 0.0075188 | 0.0075188 | 0.0075188 | 0.0 | 1.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.05 Other | | 0.02402 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 501500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501500 -2.7623772 -2.7623772 3.7688743 -1.3562934 1.9568808 10.706035 -2.7623772 0 501600 -2.7624288 -2.7624288 -0.10664613 -0.44994583 0.16312181 -0.033114355 -2.7624288 0 501700 -2.7624291 -2.7624291 0.046360467 0.049213537 0.11309371 -0.023225842 -2.7624291 0 501800 -2.7624291 -2.7624291 -0.042739997 -0.034669238 -0.059112398 -0.034438354 -2.7624291 0 501900 -2.7624291 -2.7624291 -0.0027877416 -0.0014218336 -0.0030082863 -0.0039331049 -2.7624291 0 502000 -2.7624291 -2.7624291 0.0011857344 0.0011933609 0.00039326267 0.0019705795 -2.7624291 0 502100 -2.7624291 -2.7624291 -4.3190985e-05 -6.7532063e-05 2.2245373e-05 -8.4286264e-05 -2.7624291 0 502200 -2.7624291 -2.7624291 4.3659598e-06 5.6943827e-06 -1.1638716e-05 1.9042212e-05 -2.7624291 0 502206 -2.7624291 -2.7624291 -6.2422983e-09 -4.1544707e-07 1.0924575e-06 -6.9573735e-07 -2.7624291 0 Loop time of 1.53713 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 = -2.7623772361 -2.76242908879 -2.76242908879 Force two-norm initial, final = 0.0157183 1.21675e-08 Force max component initial, final = 0.0148527 3.06405e-09 Final line search alpha, max atom move = 0.5 1.53203e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 94.73 Neigh | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.13 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 1.20 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.05969 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502206 -2.7617031 -2.7617031 2.7110282 -1.1796337 1.2584846 8.0542336 -2.7617031 0 502300 -2.7617331 -2.7617331 0.39644503 0.25977603 0.41939979 0.51015927 -2.7617331 0 502400 -2.7617334 -2.7617334 -0.099714225 -0.073848584 -0.0074787783 -0.21781531 -2.7617334 0 502500 -2.7617335 -2.7617335 0.0073992979 0.00081200242 -0.031190155 0.052576046 -2.7617335 0 502600 -2.7617335 -2.7617335 0.00053370026 0.00025784665 0.00010233863 0.0012409155 -2.7617335 0 502700 -2.7617335 -2.7617335 0.0019554366 0.0011745216 0.0046262658 6.5522599e-05 -2.7617335 0 502782 -2.7617335 -2.7617335 2.351264e-06 5.2815858e-06 1.8910395e-06 -1.1883335e-07 -2.7617335 0 Loop time of 1.27691 on 1 procs for 576 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 = -2.76170310271 -2.76173348174 -2.76173348174 Force two-norm initial, final = 0.0118029 7.80179e-09 Force max component initial, final = 0.0111768 7.33101e-09 Final line search alpha, max atom move = 1 7.33101e-09 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 94.90 Neigh | 0.001981 | 0.001981 | 0.001981 | 0.0 | 0.16 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 1.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.04763 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502782 -2.7612613 -2.7612613 1.96317 -0.71932155 1.2162802 5.3925513 -2.7612613 0 502800 -2.761273 -2.761273 -1.0545436 -0.56778196 -1.2498422 -1.3460067 -2.761273 0 502900 -2.7612747 -2.7612747 -0.23196468 -0.19770819 -0.27513217 -0.22305369 -2.7612747 0 503000 -2.7612748 -2.7612748 -0.0044469802 -0.009563334 -0.00011017746 -0.0036674292 -2.7612748 0 503100 -2.7612748 -2.7612748 -0.0038367827 -0.0091307992 -0.0085626868 0.0061831379 -2.7612748 0 503200 -2.7612748 -2.7612748 2.5013612e-05 -0.00070926067 0.00046243734 0.00032186416 -2.7612748 0 503228 -2.7612748 -2.7612748 -3.681269e-06 0.00012493921 -1.8379401e-05 -0.00011760361 -2.7612748 0 Loop time of 0.971206 on 1 procs for 446 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 = -2.76126132255 -2.76127481568 -2.76127481568 Force two-norm initial, final = 0.00798255 2.4788e-07 Force max component initial, final = 0.00748486 1.73444e-07 Final line search alpha, max atom move = 1 1.73444e-07 Iterations, force evaluations = 446 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92138 | 0.92138 | 0.92138 | 0.0 | 94.87 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.08 Comm | 0.011441 | 0.011441 | 0.011441 | 0.0 | 1.18 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.05 Other | | 0.03703 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503228 -2.7610448 -2.7610448 0.52073463 -0.62030379 0.083610062 2.0988976 -2.7610448 0 503300 -2.7610474 -2.7610474 -0.0068689769 -0.0031485249 0.0058887063 -0.023347112 -2.7610474 0 503400 -2.7610474 -2.7610474 7.8001262e-05 0.00010400059 0.0013328288 -0.0012028256 -2.7610474 0 503500 -2.7610474 -2.7610474 8.6664632e-07 -1.0448133e-06 1.1206597e-05 -7.5618448e-06 -2.7610474 0 503581 -2.7610474 -2.7610474 -1.477107e-08 1.4958709e-08 1.6658699e-08 -7.5930618e-08 -2.7610474 0 Loop time of 0.766182 on 1 procs for 353 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 = -2.76104478555 -2.76104738094 -2.76104738094 Force two-norm initial, final = 0.00317097 2.06996e-10 Force max component initial, final = 0.00291369 1.05406e-10 Final line search alpha, max atom move = 0.5 5.27028e-11 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72688 | 0.72688 | 0.72688 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090508 | 0.0090508 | 0.0090508 | 0.0 | 1.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.05 Other | | 0.02984 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503581 -2.7610471 -2.7610471 -0.010223409 0.017929078 -0.0020569637 -0.046542342 -2.7610471 0 503600 -2.7610471 -2.7610471 -0.0018707107 -0.00085947577 -0.0052364912 0.00048383479 -2.7610471 0 503700 -2.7610471 -2.7610471 -2.4447284e-05 -4.1231093e-05 -4.8224156e-05 1.6113396e-05 -2.7610471 0 503800 -2.7610471 -2.7610471 -3.0013368e-05 -4.6230988e-05 -1.798976e-05 -2.5819357e-05 -2.7610471 0 503900 -2.7610471 -2.7610471 -4.9298108e-08 1.2492365e-07 5.3066583e-09 -2.7812463e-07 -2.7610471 0 503936 -2.7610471 -2.7610471 1.631577e-10 3.1366461e-10 -2.4150022e-10 4.1730871e-10 -2.7610471 0 Loop time of 1.19792 on 1 procs for 355 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76104710181 -2.76104710297 -2.76104710297 Force two-norm initial, final = 7.16948e-05 2.29229e-11 Force max component initial, final = 6.4613e-05 4.98962e-12 Final line search alpha, max atom move = 0.5 2.49481e-12 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093982 | 0.0093982 | 0.0093982 | 0.0 | 0.78 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.03 Other | | 0.05952 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 503936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503936 -2.7612691 -2.7612691 -0.51845243 0.46506237 0.10421882 -2.1246385 -2.7612691 0 504000 -2.7612718 -2.7612718 0.054015429 -0.043981246 -0.098134267 0.3041618 -2.7612718 0 504100 -2.7612719 -2.7612719 0.0013038981 0.005255343 -0.0057754474 0.0044317987 -2.7612719 0 504200 -2.7612719 -2.7612719 0.0010734351 0.0036866066 -0.0018818787 0.0014155774 -2.7612719 0 504291 -2.7612719 -2.7612719 4.9580734e-09 -1.2114942e-07 6.077555e-09 1.2994608e-07 -2.7612719 0 Loop time of 1.41563 on 1 procs for 355 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76126911894 -2.76127187753 -2.76127187753 Force two-norm initial, final = 0.00315759 1.03737e-08 Force max component initial, final = 0.00294955 2.2204e-09 Final line search alpha, max atom move = 0.5 1.1102e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049316 | 0.049316 | 0.049316 | 0.0 | 3.48 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.03 Other | | 0.05064 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 504291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504291 -2.7617117 -2.7617117 -1.8841318 0.71133149 -1.1698498 -5.193877 -2.7617117 0 504300 -2.7617218 -2.7617218 -2.5507357 -3.6010779 -0.96643996 -3.0846893 -2.7617218 0 504400 -2.7617251 -2.7617251 -0.02687254 -0.045325687 -0.0045021299 -0.030789804 -2.7617251 0 504500 -2.7617252 -2.7617252 0.010858146 -0.0092025067 0.030990301 0.010786643 -2.7617252 0 504600 -2.7617252 -2.7617252 0.0069400487 0.014985012 -0.0017503435 0.0075854776 -2.7617252 0 504670 -2.7617252 -2.7617252 2.3623144e-07 -1.2030933e-05 1.8250067e-06 1.091462e-05 -2.7617252 0 Loop time of 1.04422 on 1 procs for 379 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76171170171 -2.76172516768 -2.76172516768 Force two-norm initial, final = 0.0076923 2.18151e-07 Force max component initial, final = 0.00721013 4.91179e-08 Final line search alpha, max atom move = 0.5 2.45589e-08 Iterations, force evaluations = 379 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99831 | 0.99831 | 0.99831 | 0.0 | 95.60 Neigh | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Comm | 0.010417 | 0.010417 | 0.010417 | 0.0 | 1.00 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.04 Other | | 0.03422 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 504670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504670 -2.7623736 -2.7623736 -2.4997646 1.1141551 -1.1377029 -7.475746 -2.7623736 0 504700 -2.7623996 -2.7623996 -0.39030106 -1.578025 0.45722797 -0.050106165 -2.7623996 0 504800 -2.762402 -2.762402 0.031172421 0.092397722 -0.11189621 0.11301575 -2.762402 0 504900 -2.762402 -2.762402 -0.0034434553 -0.0057773352 0.015586838 -0.020139869 -2.762402 0 505000 -2.762402 -2.762402 -0.00053683791 -0.00063792164 -0.0012018995 0.00022930738 -2.762402 0 505045 -2.762402 -2.762402 8.8364101e-06 9.9352067e-06 4.555985e-06 1.2018039e-05 -2.762402 0 Loop time of 0.863465 on 1 procs for 375 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 = -2.76237357197 -2.76240202476 -2.76240202476 Force two-norm initial, final = 0.0109552 1.49773e-07 Force max component initial, final = 0.0103763 3.75258e-08 Final line search alpha, max atom move = 0.5 1.87629e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81962 | 0.81962 | 0.81962 | 0.0 | 94.92 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Comm | 0.0099673 | 0.0099673 | 0.0099673 | 0.0 | 1.15 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.05 Other | | 0.0326 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505045 -2.7632511 -2.7632511 -3.0578733 1.6535184 -1.6378304 -9.1893078 -2.7632511 0 505100 -2.7632946 -2.7632946 -0.55401257 -0.10229818 -0.61799584 -0.94174369 -2.7632946 0 505200 -2.7632972 -2.7632972 -0.16788118 -0.16155621 0.0059590304 -0.34804635 -2.7632972 0 505300 -2.7632974 -2.7632974 -0.01928186 -0.02794228 -0.0063501218 -0.023553177 -2.7632974 0 505400 -2.7632974 -2.7632974 0.0076642407 0.0078052723 0.0076302954 0.0075571544 -2.7632974 0 505500 -2.7632974 -2.7632974 -0.0096877565 -0.0073491748 -0.010920529 -0.010793566 -2.7632974 0 505600 -2.7632974 -2.7632974 0.0027115162 0.001948289 0.0036756651 0.0025105945 -2.7632974 0 505700 -2.7632974 -2.7632974 -0.0011709352 -0.0010398915 -0.0014803302 -0.00099258395 -2.7632974 0 505751 -2.7632974 -2.7632974 -1.5639167e-07 -3.4644886e-07 3.015082e-08 -1.5287696e-07 -2.7632974 0 Loop time of 1.92511 on 1 procs for 706 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76325113011 -2.76329740238 -2.76329740238 Force two-norm initial, final = 0.0136157 5.41735e-08 Force max component initial, final = 0.0127522 1.38224e-08 Final line search alpha, max atom move = 0.5 6.9112e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8125 | 1.8125 | 1.8125 | 0.0 | 94.15 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.06 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 1.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.04 Other | | 0.09119 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505751 -2.7643316 -2.7643316 -3.6946769 2.0253384 -1.7314798 -11.377889 -2.7643316 0 505800 -2.7643978 -2.7643978 -0.050083093 -0.29030834 0.053671034 0.08638803 -2.7643978 0 505900 -2.7644003 -2.7644003 0.037118288 0.06119256 -0.0008299736 0.050992277 -2.7644003 0 506000 -2.7644004 -2.7644004 0.017771556 0.00035969694 0.064939087 -0.011984114 -2.7644004 0 506100 -2.7644004 -2.7644004 -0.005431047 0.0011790475 -0.0096751294 -0.0077970592 -2.7644004 0 506200 -2.7644004 -2.7644004 -0.00083632924 -0.00027519477 -0.0010363455 -0.0011974475 -2.7644004 0 506300 -2.7644004 -2.7644004 -0.00093040128 -0.0011477535 -0.0006585042 -0.00098494617 -2.7644004 0 506400 -2.7644004 -2.7644004 -4.0525777e-06 -3.9360583e-06 -6.0544667e-06 -2.167208e-06 -2.7644004 0 506457 -2.7644004 -2.7644004 1.0192158e-09 -1.4925878e-09 9.2344959e-09 -4.6842607e-09 -2.7644004 0 Loop time of 1.70024 on 1 procs for 706 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 = -2.76433158185 -2.76440037085 -2.76440037085 Force two-norm initial, final = 0.016748 1.28113e-09 Force max component initial, final = 0.0157854 3.36368e-10 Final line search alpha, max atom move = 0.5 1.68184e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6166 | 1.6166 | 1.6166 | 0.0 | 95.08 Neigh | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.10 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 1.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.04 Other | | 0.06196 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 506457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506457 -2.7655652 -2.7655652 -4.6720173 1.4192354 -2.2187347 -13.216553 -2.7655652 0 506500 -2.76565 -2.76565 0.96649194 0.081652303 0.50850222 2.3093213 -2.76565 0 506600 -2.7656563 -2.7656563 0.0015796976 -0.042673123 0.028361719 0.019050497 -2.7656563 0 506700 -2.7656564 -2.7656564 -0.042500066 -0.053831014 -0.088336805 0.01466762 -2.7656564 0 506800 -2.7656564 -2.7656564 -0.00019853391 -0.00015415466 -0.00025722785 -0.0001842192 -2.7656564 0 506837 -2.7656564 -2.7656564 6.2057428e-07 -9.0315869e-05 2.8601134e-05 6.3576458e-05 -2.7656564 0 Loop time of 0.877381 on 1 procs for 380 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 = -2.76556517866 -2.76565643767 -2.76565643767 Force two-norm initial, final = 0.0192938 1.86482e-07 Force max component initial, final = 0.0183309 1.2521e-07 Final line search alpha, max atom move = 0.5 6.2605e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83158 | 0.83158 | 0.83158 | 0.0 | 94.78 Neigh | 0.001904 | 0.001904 | 0.001904 | 0.0 | 0.22 Comm | 0.010301 | 0.010301 | 0.010301 | 0.0 | 1.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.04 Other | | 0.03314 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506837 -2.7668848 -2.7668848 -4.4867145 2.2134016 -2.4957706 -13.177775 -2.7668848 0 506900 -2.7669752 -2.7669752 -0.16799116 0.065576972 -0.46246929 -0.10708115 -2.7669752 0 507000 -2.7669788 -2.7669788 -0.094479098 -0.14906312 -0.30571088 0.17133671 -2.7669788 0 507100 -2.7669797 -2.7669797 -0.041964047 0.095874774 -0.15034765 -0.071419268 -2.7669797 0 507200 -2.7669803 -2.7669803 -0.073018943 -0.12727468 -0.082473405 -0.0093087443 -2.7669803 0 507300 -2.7669803 -2.7669803 -0.00018463818 -0.00092599093 -0.010257825 0.010629901 -2.7669803 0 507400 -2.7669803 -2.7669803 0.0021991054 0.0029598188 0.001782964 0.0018545334 -2.7669803 0 507500 -2.7669803 -2.7669803 -7.7847091e-05 0.00024134969 -0.00013903028 -0.00033586068 -2.7669803 0 507543 -2.7669803 -2.7669803 -3.8196086e-08 2.8036102e-07 -6.9227008e-07 2.973208e-07 -2.7669803 0 Loop time of 1.60038 on 1 procs for 706 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 = -2.76688479066 -2.76698034739 -2.76698034739 Force two-norm initial, final = 0.0194859 6.84803e-08 Force max component initial, final = 0.0182706 1.42714e-08 Final line search alpha, max atom move = 0.5 7.13568e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 94.83 Neigh | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.12 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 1.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.05 Other | | 0.06104 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507543 -2.7681363 -2.7681363 -4.3446021 1.9171696 -2.666135 -12.284841 -2.7681363 0 507600 -2.7682162 -2.7682162 -0.024002835 1.1371387 -0.84844105 -0.36070617 -2.7682162 0 507700 -2.7682229 -2.7682229 -0.10597748 0.023056622 -0.18561617 -0.15537287 -2.7682229 0 507800 -2.7682232 -2.7682232 0.020361248 0.028324115 0.01675806 0.016001569 -2.7682232 0 507900 -2.7682232 -2.7682232 0.060688053 0.061700229 0.058355285 0.062008646 -2.7682232 0 508000 -2.7682232 -2.7682232 -0.018872417 -0.01823136 -0.022157962 -0.016227929 -2.7682232 0 508100 -2.7682232 -2.7682232 -0.0019933202 -0.0036933142 -0.0056357016 0.0033490552 -2.7682232 0 508200 -2.7682232 -2.7682232 0.0017841858 0.0011213736 -0.0005123439 0.0047435277 -2.7682232 0 508264 -2.7682232 -2.7682232 1.0488203e-06 -1.1112118e-05 6.2907611e-05 -4.8649032e-05 -2.7682232 0 Loop time of 1.67622 on 1 procs for 721 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 = -2.76813633168 -2.76822323199 -2.76822323199 Force two-norm initial, final = 0.0182309 2.53562e-07 Force max component initial, final = 0.0170268 8.71702e-08 Final line search alpha, max atom move = 0.5 4.35851e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5917 | 1.5917 | 1.5917 | 0.0 | 94.96 Neigh | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.12 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 1.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.0624 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508264 -2.7691146 -2.7691146 -3.1692473 2.4874681 -2.6520365 -9.3431734 -2.7691146 0 508300 -2.7691597 -2.7691597 -0.91282281 -0.31486985 -0.32808915 -2.0955094 -2.7691597 0 508400 -2.7691632 -2.7691632 -0.079153065 -0.035730942 -0.034004047 -0.16772421 -2.7691632 0 508500 -2.7691633 -2.7691633 -0.0024507991 0.027896242 -0.022373714 -0.012874925 -2.7691633 0 508600 -2.7691634 -2.7691634 0.01088368 0.027673246 -0.015729185 0.02070698 -2.7691634 0 508700 -2.7691634 -2.7691634 0.0022231615 0.0079167289 6.238534e-05 -0.0013096298 -2.7691634 0 508800 -2.7691634 -2.7691634 0.0030412257 0.0063448172 -0.00057874779 0.0033576078 -2.7691634 0 508900 -2.7691634 -2.7691634 -0.0037181938 -0.0062869998 -0.0014113558 -0.0034562257 -2.7691634 0 509000 -2.7691634 -2.7691634 -0.00031747808 -0.00017208428 -0.00020496271 -0.00057538726 -2.7691634 0 509100 -2.7691634 -2.7691634 0.00045771917 0.0005699895 0.00011212846 0.00069103956 -2.7691634 0 509200 -2.7691634 -2.7691634 -7.4046697e-06 -3.0435209e-06 -9.8668741e-06 -9.303614e-06 -2.7691634 0 509229 -2.7691634 -2.7691634 -1.5951389e-05 -1.5028947e-05 -1.7336062e-05 -1.5489158e-05 -2.7691634 0 Loop time of 2.32047 on 1 procs for 965 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76911460378 -2.76916336506 -2.76916336506 Force two-norm initial, final = 0.0143457 3.8465e-08 Force max component initial, final = 0.0129452 2.4017e-08 Final line search alpha, max atom move = 1 2.4017e-08 Iterations, force evaluations = 965 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1787 | 2.1787 | 2.1787 | 0.0 | 93.89 Neigh | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.04 Comm | 0.042072 | 0.042072 | 0.042072 | 0.0 | 1.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.04 Other | | 0.0977 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 509229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509229 -2.7695418 -2.7695418 -1.3206413 2.461755 -2.3607545 -4.0629242 -2.7695418 0 509300 -2.7695511 -2.7695511 0.040958118 -0.0040506683 0.038126088 0.088798935 -2.7695511 0 509400 -2.7695512 -2.7695512 0.013903218 0.021857524 0.012928916 0.006923213 -2.7695512 0 509500 -2.7695512 -2.7695512 -0.00012378609 -0.00058189448 0.00099097984 -0.00078044363 -2.7695512 0 509584 -2.7695512 -2.7695512 -1.1398001e-06 -5.6529378e-07 -1.2783611e-06 -1.5757454e-06 -2.7695512 0 Loop time of 0.843064 on 1 procs for 355 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7695417924 -2.76955123327 -2.76955123327 Force two-norm initial, final = 0.0075152 8.18866e-08 Force max component initial, final = 0.00562804 1.68795e-08 Final line search alpha, max atom move = 0.5 8.43973e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80311 | 0.80311 | 0.80311 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093174 | 0.0093174 | 0.0093174 | 0.0 | 1.11 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.04 Other | | 0.03024 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509584 -2.769234 -2.769234 0.84231274 2.2134678 -2.3978143 2.7112847 -2.769234 0 509600 -2.7692382 -2.7692382 0.012777253 -0.0039223515 -0.17578061 0.21803472 -2.7692382 0 509700 -2.7692387 -2.7692387 0.046903559 0.06190193 0.17070829 -0.091899544 -2.7692387 0 509800 -2.7692387 -2.7692387 -0.0032187875 -0.011982703 0.0011085291 0.0012178113 -2.7692387 0 509900 -2.7692387 -2.7692387 0.0037128669 -0.00092481446 0.010058137 0.0020052786 -2.7692387 0 510000 -2.7692387 -2.7692387 -6.5980468e-05 0.00023824861 -0.00041380307 -2.2386947e-05 -2.7692387 0 510100 -2.7692387 -2.7692387 -3.0817006e-05 0.00036072189 -0.00034843125 -0.00010474165 -2.7692387 0 510200 -2.7692387 -2.7692387 8.3058454e-05 0.00030263986 -0.00016691682 0.00011345233 -2.7692387 0 510234 -2.7692387 -2.7692387 4.6504008e-05 3.3213707e-06 -4.9880444e-05 0.0001860711 -2.7692387 0 Loop time of 1.58519 on 1 procs for 650 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76923396488 -2.76923873974 -2.76923873974 Force two-norm initial, final = 0.00599702 2.83385e-07 Force max component initial, final = 0.00375539 2.5772e-07 Final line search alpha, max atom move = 1 2.5772e-07 Iterations, force evaluations = 650 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4983 | 1.4983 | 1.4983 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 1.87 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.04 Other | | 0.05651 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 510234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510234 -2.7681648 -2.7681648 3.7284716 1.2716214 -1.1160785 11.029872 -2.7681648 0 510300 -2.7682202 -2.7682202 0.35662382 0.22401293 0.73534143 0.11051709 -2.7682202 0 510400 -2.7682238 -2.7682238 -0.08202443 0.085161593 -0.064768092 -0.26646679 -2.7682238 0 510500 -2.7682241 -2.7682241 -0.0059405934 0.096209284 -0.051622937 -0.062408127 -2.7682241 0 510600 -2.7682242 -2.7682242 -0.0070106454 -0.01757136 -0.034933454 0.031472878 -2.7682242 0 510700 -2.7682242 -2.7682242 0.00045230297 0.00033698372 0.0060128356 -0.0049929105 -2.7682242 0 510800 -2.7682242 -2.7682242 0.00028623115 0.00039399082 0.0012523882 -0.00078768552 -2.7682242 0 510900 -2.7682242 -2.7682242 3.308985e-05 4.8922279e-05 8.6324635e-05 -3.5977363e-05 -2.7682242 0 511000 -2.7682242 -2.7682242 -5.3985078e-07 -4.2376778e-06 5.05087e-06 -2.4327446e-06 -2.7682242 0 511036 -2.7682242 -2.7682242 -3.814519e-07 -6.1217009e-07 -1.5014648e-07 -3.8203912e-07 -2.7682242 0 Loop time of 2.10163 on 1 procs for 802 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76816482541 -2.76822420004 -2.76822420004 Force two-norm initial, final = 0.0160367 1.03702e-09 Force max component initial, final = 0.0152783 8.48192e-10 Final line search alpha, max atom move = 1 8.48192e-10 Iterations, force evaluations = 802 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0054 | 2.0054 | 2.0054 | 0.0 | 95.42 Neigh | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.09 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 1.04 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.07161 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511036 -2.7665378 -2.7665378 6.4541656 0.97929731 0.24651994 18.136679 -2.7665378 0 511100 -2.7666811 -2.7666811 1.7881953 1.6714853 0.64023513 3.0528654 -2.7666811 0 511200 -2.7666855 -2.7666855 0.066124776 0.0096583067 0.11822033 0.070495693 -2.7666855 0 511300 -2.7666856 -2.7666856 0.00054884603 0.00073716355 0.0055188329 -0.0046094583 -2.7666856 0 511400 -2.7666856 -2.7666856 -0.00063463611 -0.00077456303 -0.00014624708 -0.00098309821 -2.7666856 0 511500 -2.7666856 -2.7666856 -2.2943095e-05 -4.6396101e-05 -3.9477608e-05 1.7044424e-05 -2.7666856 0 511600 -2.7666856 -2.7666856 -5.521029e-06 -7.7848149e-06 -1.5493757e-05 6.7154852e-06 -2.7666856 0 511700 -2.7666856 -2.7666856 -9.4387747e-08 -2.3207292e-07 -3.3072251e-07 2.796322e-07 -2.7666856 0 511749 -2.7666856 -2.7666856 2.0756863e-09 3.5811723e-10 -6.5793389e-09 1.2448281e-08 -2.7666856 0 Loop time of 1.7109 on 1 procs for 713 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76653778871 -2.76668557931 -2.76668557931 Force two-norm initial, final = 0.0260761 2.89174e-11 Force max component initial, final = 0.0251284 1.72459e-11 Final line search alpha, max atom move = 0.5 8.62294e-12 Iterations, force evaluations = 713 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6106 | 1.6106 | 1.6106 | 0.0 | 94.14 Neigh | 0.0038657 | 0.0038657 | 0.0038657 | 0.0 | 0.23 Comm | 0.031782 | 0.031782 | 0.031782 | 0.0 | 1.86 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.05 Other | | 0.06374 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 511749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511749 -2.7646725 -2.7646725 7.4981399 0.63510928 0.2451912 21.614119 -2.7646725 0 511800 -2.7648748 -2.7648748 -0.034771576 0.067359826 0.066961924 -0.23863648 -2.7648748 0 511900 -2.7648788 -2.7648788 -0.12794843 -0.11901076 -0.11252284 -0.15231168 -2.7648788 0 512000 -2.7648788 -2.7648788 0.00097900057 -0.0012351553 -0.0013979155 0.0055700725 -2.7648788 0 512100 -2.7648788 -2.7648788 -2.7344016e-05 -2.8366916e-05 -2.728874e-05 -2.6376392e-05 -2.7648788 0 512175 -2.7648788 -2.7648788 -0.00016140537 2.0589729e-05 -0.00015044267 -0.00035436317 -2.7648788 0 Loop time of 0.989409 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76467252943 -2.7648788383 -2.7648788383 Force two-norm initial, final = 0.0310737 5.36005e-07 Force max component initial, final = 0.0299585 4.91137e-07 Final line search alpha, max atom move = 1 4.91137e-07 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93473 | 0.93473 | 0.93473 | 0.0 | 94.47 Neigh | 0.0038445 | 0.0038445 | 0.0038445 | 0.0 | 0.39 Comm | 0.01192 | 0.01192 | 0.01192 | 0.0 | 1.20 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.05 Other | | 0.03834 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 512175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512175 -2.7627952 -2.7627952 7.6477028 -0.44202727 0.52145116 22.863685 -2.7627952 0 512200 -2.7630017 -2.7630017 0.4471744 0.61476184 0.17835613 0.54840522 -2.7630017 0 512300 -2.763019 -2.763019 -0.26620258 -0.50500936 -0.0066676884 -0.28693068 -2.763019 0 512400 -2.7630195 -2.7630195 -0.043460899 -0.10423386 -0.0036751702 -0.022473667 -2.7630195 0 512500 -2.7630196 -2.7630196 -0.03561607 -0.050551157 -0.028930387 -0.027366666 -2.7630196 0 512600 -2.7630196 -2.7630196 -0.0047496095 -0.003546531 -0.0023972423 -0.0083050552 -2.7630196 0 512700 -2.7630196 -2.7630196 -8.708351e-05 -0.0015651213 -0.004643938 0.0059478088 -2.7630196 0 512800 -2.7630196 -2.7630196 0.00065575778 0.00094255102 0.00064199744 0.0003827249 -2.7630196 0 512881 -2.7630196 -2.7630196 -1.3719753e-08 -1.8433166e-07 8.9990484e-08 5.3181916e-08 -2.7630196 0 Loop time of 1.65685 on 1 procs for 706 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76279519308 -2.76301958737 -2.76301958737 Force two-norm initial, final = 0.0328518 9.77547e-09 Force max component initial, final = 0.0317058 2.43227e-09 Final line search alpha, max atom move = 0.5 1.21614e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5735 | 1.5735 | 1.5735 | 0.0 | 94.97 Neigh | 0.003473 | 0.003473 | 0.003473 | 0.0 | 0.21 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 1.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.04 Other | | 0.06021 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 512881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512881 -2.761052 -2.761052 7.6784646 -0.27981508 0.9434537 22.371755 -2.761052 0 512900 -2.7612398 -2.7612398 0.34949405 0.94954585 -3.0702744 3.1692107 -2.7612398 0 513000 -2.7612632 -2.7612632 -0.08556924 -0.23593245 0.012324664 -0.033099934 -2.7612632 0 513100 -2.7612635 -2.7612635 -0.023041008 0.015814474 -0.05984773 -0.025089766 -2.7612635 0 513200 -2.7612635 -2.7612635 -0.0065230037 -0.004812026 0.0030350029 -0.017791988 -2.7612635 0 513300 -2.7612635 -2.7612635 0.00020796844 0.00034785858 0.00052255804 -0.00024651131 -2.7612635 0 513400 -2.7612635 -2.7612635 -0.00091612729 -0.0009903136 -0.00097648127 -0.00078158699 -2.7612635 0 513500 -2.7612635 -2.7612635 1.8633699e-05 2.9966902e-05 1.0141066e-05 1.579313e-05 -2.7612635 0 513570 -2.7612635 -2.7612635 -6.3135735e-07 5.7443943e-08 -8.472447e-07 -1.1042713e-06 -2.7612635 0 Loop time of 1.48333 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 = -2.76105196627 -2.7612635181 -2.7612635181 Force two-norm initial, final = 0.032145 2.20079e-09 Force max component initial, final = 0.0310395 1.53208e-09 Final line search alpha, max atom move = 1 1.53208e-09 Iterations, force evaluations = 689 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 94.61 Neigh | 0.0042515 | 0.0042515 | 0.0042515 | 0.0 | 0.29 Comm | 0.017907 | 0.017907 | 0.017907 | 0.0 | 1.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.05698 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 513570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513570 -2.760677 -2.760677 2.2132241 0.53434549 -0.65918426 6.764511 -2.760677 0 513600 -2.7606966 -2.7606966 0.55810548 0.26831605 0.081945468 1.3240549 -2.7606966 0 513700 -2.7606979 -2.7606979 0.026393668 0.0054860507 0.046171367 0.027523587 -2.7606979 0 513800 -2.7606979 -2.7606979 0.0025894854 -0.00021354877 -0.017656522 0.025638527 -2.7606979 0 513900 -2.7606979 -2.7606979 -0.0013724796 -0.00083660995 -0.0018008314 -0.0014799973 -2.7606979 0 514000 -2.7606979 -2.7606979 2.7707691e-05 -0.00019197132 9.7692806e-05 0.00017740159 -2.7606979 0 514021 -2.7606979 -2.7606979 0.00016662774 1.1608459e-05 0.00021191101 0.00027636374 -2.7606979 0 Loop time of 1.0838 on 1 procs for 451 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 = -2.76067697267 -2.76069792791 -2.76069792791 Force two-norm initial, final = 0.00977803 5.03042e-07 Force max component initial, final = 0.00939032 3.83637e-07 Final line search alpha, max atom move = 1 3.83637e-07 Iterations, force evaluations = 451 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 95.01 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.07 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 1.13 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.04 Other | | 0.04052 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514021 -2.7589447 -2.7589447 6.8495015 -1.1922729 0.67197534 21.068802 -2.7589447 0 514100 -2.7591254 -2.7591254 0.61063555 0.87084632 0.84054742 0.12051291 -2.7591254 0 514200 -2.7591261 -2.7591261 0.10868795 0.27103677 -0.12036709 0.17539416 -2.7591261 0 514300 -2.7591265 -2.7591265 0.02204911 0.16688431 -0.013876793 -0.086860191 -2.7591265 0 514400 -2.7591265 -2.7591265 0.055720085 0.040499952 0.049859955 0.076800349 -2.7591265 0 514500 -2.7591265 -2.7591265 7.9403886e-05 0.0017731488 -0.00018598268 -0.0013489545 -2.7591265 0 514600 -2.7591265 -2.7591265 -1.1839903e-05 -1.9675515e-05 -1.1300204e-05 -4.5439888e-06 -2.7591265 0 514700 -2.7591265 -2.7591265 7.6898796e-07 3.4764433e-07 8.1409543e-07 1.1452241e-06 -2.7591265 0 514744 -2.7591265 -2.7591265 -1.5346281e-08 -7.8011301e-08 -1.6972671e-08 4.8945131e-08 -2.7591265 0 Loop time of 1.58062 on 1 procs for 723 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 = -2.75894474711 -2.7591265139 -2.7591265139 Force two-norm initial, final = 0.0302565 3.69267e-10 Force max component initial, final = 0.0292521 1.08374e-10 Final line search alpha, max atom move = 0.5 5.41872e-11 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 94.67 Neigh | 0.0035679 | 0.0035679 | 0.0035679 | 0.0 | 0.23 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 1.20 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.06092 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 514744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514744 -2.7576416 -2.7576416 5.73541 -1.1809192 0.44577943 17.94137 -2.7576416 0 514800 -2.7577751 -2.7577751 -0.12437368 -0.44490889 -0.25063557 0.32242341 -2.7577751 0 514900 -2.7577771 -2.7577771 -0.005560227 -0.024132786 0.003303296 0.0041488087 -2.7577771 0 515000 -2.7577772 -2.7577772 -0.01869778 0.0011371969 -0.027617579 -0.029612957 -2.7577772 0 515100 -2.7577772 -2.7577772 -0.00042543875 -0.00061338712 -0.0004842727 -0.00017865644 -2.7577772 0 515200 -2.7577772 -2.7577772 0.0001934848 0.00026133119 -9.5479318e-05 0.00041460252 -2.7577772 0 515300 -2.7577772 -2.7577772 -0.0001010029 7.2534138e-05 -9.7690494e-05 -0.00027785234 -2.7577772 0 515400 -2.7577772 -2.7577772 6.4627257e-06 1.0749536e-06 -2.6412256e-06 2.0954449e-05 -2.7577772 0 515450 -2.7577772 -2.7577772 -3.1471815e-09 2.8428674e-08 -2.9042265e-08 -8.8279531e-09 -2.7577772 0 Loop time of 1.78288 on 1 procs for 706 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75764164047 -2.7577771679 -2.7577771679 Force two-norm initial, final = 0.0257952 3.13271e-09 Force max component initial, final = 0.0249223 7.33433e-10 Final line search alpha, max atom move = 0.5 3.66717e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.686 | 1.686 | 1.686 | 0.0 | 94.57 Neigh | 0.015751 | 0.015751 | 0.015751 | 0.0 | 0.88 Comm | 0.018951 | 0.018951 | 0.018951 | 0.0 | 1.06 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.06138 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 515450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515450 -2.7565548 -2.7565548 4.4245398 -1.4520298 0.1638755 14.561774 -2.7565548 0 515500 -2.7566456 -2.7566456 0.0046835991 -0.82006619 -0.0986994 0.93281639 -2.7566456 0 515600 -2.7566505 -2.7566505 0.18393072 0.16640995 0.10936787 0.27601433 -2.7566505 0 515700 -2.7566508 -2.7566508 0.036222575 0.033621838 0.072993067 0.0020528211 -2.7566508 0 515800 -2.7566508 -2.7566508 0.0024895969 0.077132559 0.02992788 -0.099591648 -2.7566508 0 515900 -2.7566509 -2.7566509 -0.010389145 0.0032896341 -0.0081614606 -0.026295608 -2.7566509 0 515996 -2.7566509 -2.7566509 -3.8665577e-05 -4.2523376e-05 2.8934816e-05 -0.00010240817 -2.7566509 0 Loop time of 1.25788 on 1 procs for 546 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7565547859 -2.75665085995 -2.75665085995 Force two-norm initial, final = 0.0210148 2.06994e-07 Force max component initial, final = 0.0202365 1.42316e-07 Final line search alpha, max atom move = 1 1.42316e-07 Iterations, force evaluations = 546 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1942 | 1.1942 | 1.1942 | 0.0 | 94.94 Neigh | 0.0026219 | 0.0026219 | 0.0026219 | 0.0 | 0.21 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 1.13 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.04615 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 515996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515996 -2.7556882 -2.7556882 3.4672501 -1.3204036 0.087287523 11.634866 -2.7556882 0 516000 -2.7557067 -2.7557067 -9.2783759 -14.389066 -15.803971 2.357909 -2.7557067 0 516100 -2.7557488 -2.7557488 0.025078759 0.039818343 -0.0023002344 0.037718167 -2.7557488 0 516200 -2.7557489 -2.7557489 0.0017680662 -0.0056940094 0.0033332596 0.0076649482 -2.7557489 0 516300 -2.7557489 -2.7557489 2.3440889e-05 -9.4426414e-07 6.2608857e-05 8.6580744e-06 -2.7557489 0 Loop time of 1.38183 on 1 procs for 304 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75568823878 -2.75574887661 -2.75574887661 Force two-norm initial, final = 0.0168177 1.06012e-07 Force max component initial, final = 0.016175 8.70627e-08 Final line search alpha, max atom move = 1 8.70627e-08 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3276 | 1.3276 | 1.3276 | 0.0 | 96.07 Neigh | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.16 Comm | 0.0083809 | 0.0083809 | 0.0083809 | 0.0 | 0.61 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.00 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.02 Other | | 0.04324 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516300 -2.7550245 -2.7550245 2.9107101 -0.83392053 0.24028844 9.3257625 -2.7550245 0 516400 -2.7550616 -2.7550616 -0.19137437 -0.38075478 -0.16590927 -0.027459059 -2.7550616 0 516500 -2.7550623 -2.7550623 0.04656872 0.03976035 0.03881922 0.06112659 -2.7550623 0 516600 -2.7550624 -2.7550624 -0.010395814 0.01182336 -0.014408704 -0.028602099 -2.7550624 0 516700 -2.7550624 -2.7550624 -0.00057403934 0.010134627 -0.014174727 0.0023179821 -2.7550624 0 516800 -2.7550624 -2.7550624 -0.00083718349 -0.0016669096 0.00040520902 -0.0012498499 -2.7550624 0 516900 -2.7550624 -2.7550624 -4.682474e-05 -0.00021116665 0.00027887477 -0.00020818233 -2.7550624 0 517000 -2.7550624 -2.7550624 5.9629604e-05 2.3926378e-05 0.00026594011 -0.00011097767 -2.7550624 0 517004 -2.7550624 -2.7550624 -2.5468857e-05 -0.00014011726 -8.8516809e-05 0.00015222749 -2.7550624 0 Loop time of 1.83415 on 1 procs for 704 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75502454833 -2.75506236093 -2.75506236093 Force two-norm initial, final = 0.0134244 3.57412e-07 Force max component initial, final = 0.0129686 2.11691e-07 Final line search alpha, max atom move = 0.5 1.05845e-07 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7348 | 1.7348 | 1.7348 | 0.0 | 94.58 Neigh | 0.0022793 | 0.0022793 | 0.0022793 | 0.0 | 0.12 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 1.03 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.04 Other | | 0.07727 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517004 -2.7545614 -2.7545614 2.0309692 -0.60667934 0.16499132 6.5345956 -2.7545614 0 517100 -2.75458 -2.75458 0.0044334774 0.12476766 -0.097950588 -0.013516636 -2.75458 0 517200 -2.7545802 -2.7545802 -0.042083098 -0.032011262 -0.044477359 -0.049760672 -2.7545802 0 517300 -2.7545802 -2.7545802 0.00099315807 -0.0024953853 0.0044055929 0.0010692666 -2.7545802 0 517400 -2.7545802 -2.7545802 0.00029426346 0.00066386951 0.00086596262 -0.00064704177 -2.7545802 0 517500 -2.7545802 -2.7545802 -0.00015808217 -0.00038106921 0.00078331303 -0.00087649033 -2.7545802 0 517600 -2.7545802 -2.7545802 -0.0004588475 -0.00037204034 -0.00079850479 -0.00020599737 -2.7545802 0 517686 -2.7545802 -2.7545802 2.708844e-06 0.00020094661 0.00018331328 -0.00037613336 -2.7545802 0 Loop time of 1.61233 on 1 procs for 682 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75456137642 -2.75458022635 -2.75458022635 Force two-norm initial, final = 0.00940825 7.10232e-07 Force max component initial, final = 0.00908931 5.23185e-07 Final line search alpha, max atom move = 1 5.23185e-07 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 94.10 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.07 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 1.12 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.04 Other | | 0.07515 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 517686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517686 -2.7542893 -2.7542893 1.1878247 -0.35864386 0.091196925 3.8309211 -2.7542893 0 517700 -2.7542948 -2.7542948 -0.017081907 0.0025703475 -0.053703163 -0.00011290437 -2.7542948 0 517800 -2.7542959 -2.7542959 -0.0039799337 -0.0037097416 -0.0040700089 -0.0041600507 -2.7542959 0 517900 -2.7542959 -2.7542959 -0.00017957918 -0.00022559618 -0.00032442394 1.1282597e-05 -2.7542959 0 518000 -2.7542959 -2.7542959 -6.3327983e-06 -1.2291782e-05 -1.1572997e-05 4.866384e-06 -2.7542959 0 518026 -2.7542959 -2.7542959 5.6195704e-08 1.2245808e-07 1.1639507e-07 -7.026604e-08 -2.7542959 0 Loop time of 0.955072 on 1 procs for 340 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75428929602 -2.75429588601 -2.75429588601 Force two-norm initial, final = 0.00551555 4.51036e-10 Force max component initial, final = 0.00532955 1.70381e-10 Final line search alpha, max atom move = 1 1.70381e-10 Iterations, force evaluations = 340 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91616 | 0.91616 | 0.91616 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090158 | 0.0090158 | 0.0090158 | 0.0 | 0.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.04 Other | | 0.02944 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518026 -2.7542044 -2.7542044 0.37589874 -0.10438451 0.018877707 1.213203 -2.7542044 0 518100 -2.7542051 -2.7542051 0.042216224 0.046023151 0.015989021 0.064636501 -2.7542051 0 518200 -2.7542051 -2.7542051 -0.0056177066 -0.012433348 0.01935885 -0.023778621 -2.7542051 0 518300 -2.7542051 -2.7542051 -0.0030946428 -0.0053507486 -0.0059718207 0.0020386409 -2.7542051 0 518400 -2.7542051 -2.7542051 -0.00028223888 -0.002420325 0.00051940835 0.0010542 -2.7542051 0 518500 -2.7542051 -2.7542051 5.7308273e-05 7.7430464e-05 0.00089995429 -0.00080545994 -2.7542051 0 518600 -2.7542051 -2.7542051 7.4296792e-06 2.996544e-05 5.2442502e-05 -6.0118904e-05 -2.7542051 0 518700 -2.7542051 -2.7542051 2.3024727e-07 2.7617795e-06 -4.9456211e-07 -1.5764756e-06 -2.7542051 0 518800 -2.7542051 -2.7542051 -2.5774746e-08 9.7770513e-08 -8.1921604e-08 -9.3173146e-08 -2.7542051 0 518900 -2.7542051 -2.7542051 2.0154741e-08 3.305533e-08 9.3334504e-09 1.8075442e-08 -2.7542051 0 518902 -2.7542051 -2.7542051 -4.1930346e-08 -6.8276571e-08 -1.8008306e-08 -3.9506161e-08 -2.7542051 0 Loop time of 2.48595 on 1 procs for 876 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75420444461 -2.75420511772 -2.75420511772 Force two-norm initial, final = 0.00174537 1.12721e-10 Force max component initial, final = 0.00168797 9.49989e-11 Final line search alpha, max atom move = 1 9.49989e-11 Iterations, force evaluations = 876 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3873 | 2.3873 | 2.3873 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 0.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.04 Other | | 0.07477 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518902 -2.7543057 -2.7543057 -0.41160269 0.14586354 -0.051184452 -1.3294872 -2.7543057 0 519000 -2.7543065 -2.7543065 0.031365816 0.029797661 0.033484494 0.030815293 -2.7543065 0 519100 -2.7543065 -2.7543065 0.010232304 0.0021144493 0.016102086 0.012480378 -2.7543065 0 519200 -2.7543065 -2.7543065 0.0013137975 -0.00026157838 0.0021371838 0.0020657872 -2.7543065 0 519257 -2.7543065 -2.7543065 -4.1931257e-07 -4.4630411e-07 -1.9562882e-07 -6.1600479e-07 -2.7543065 0 Loop time of 0.933189 on 1 procs for 355 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75430567517 -2.75430649532 -2.75430649532 Force two-norm initial, final = 0.00191754 4.17388e-08 Force max component initial, final = 0.00184982 8.07262e-09 Final line search alpha, max atom move = 0.5 4.03631e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8914 | 0.8914 | 0.8914 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009649 | 0.009649 | 0.009649 | 0.0 | 1.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.04 Other | | 0.03173 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519257 -2.7545946 -2.7545946 -1.1817237 0.38230583 -0.11923999 -3.808237 -2.7545946 0 519300 -2.7546012 -2.7546012 -0.098741535 -0.073809472 -0.066514832 -0.1559003 -2.7546012 0 519400 -2.7546015 -2.7546015 0.046390299 0.055034703 0.058650477 0.025485719 -2.7546015 0 519500 -2.7546015 -2.7546015 -0.001138248 0.0044321584 -0.012335189 0.0044882867 -2.7546015 0 519600 -2.7546015 -2.7546015 -0.0051766944 -0.0064623835 0.0041303154 -0.013198015 -2.7546015 0 519700 -2.7546015 -2.7546015 -0.001001785 0.0015894819 -0.0015908012 -0.0030040356 -2.7546015 0 519779 -2.7546015 -2.7546015 8.3983499e-05 0.00012763716 -1.3911258e-05 0.00013822459 -2.7546015 0 Loop time of 1.69969 on 1 procs for 522 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75459464156 -2.75460150758 -2.75460150758 Force two-norm initial, final = 0.0054868 2.70789e-07 Force max component initial, final = 0.00529852 1.92316e-07 Final line search alpha, max atom move = 1 1.92316e-07 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6028 | 1.6028 | 1.6028 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 0.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.03 Other | | 0.08212 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519779 -2.7550757 -2.7550757 -1.940594 0.59580923 -0.18517742 -6.2324139 -2.7550757 0 519800 -2.7550926 -2.7550926 0.58714584 0.68509809 1.7281574 -0.65181794 -2.7550926 0 519900 -2.7550944 -2.7550944 0.0010371711 0.0045317209 -0.003409377 0.0019891695 -2.7550944 0 520000 -2.7550944 -2.7550944 0.0004425988 -0.0016574448 -0.000212167 0.0031974082 -2.7550944 0 520100 -2.7550944 -2.7550944 1.3489759e-05 9.5451127e-06 9.6905315e-05 -6.598115e-05 -2.7550944 0 520135 -2.7550944 -2.7550944 1.8145315e-08 2.8321422e-08 -1.463574e-08 4.0750263e-08 -2.7550944 0 Loop time of 1.31552 on 1 procs for 356 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75507565995 -2.7550944221 -2.7550944221 Force two-norm initial, final = 0.00897567 4.41019e-09 Force max component initial, final = 0.00867043 8.89533e-10 Final line search alpha, max atom move = 0.5 4.44766e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 96.79 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Comm | 0.0095303 | 0.0095303 | 0.0095303 | 0.0 | 0.72 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.03 Other | | 0.03151 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 520135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520135 -2.7557553 -2.7557553 -2.6928109 0.77609206 -0.24821628 -8.6063085 -2.7557553 0 520200 -2.7557911 -2.7557911 -0.53860387 -1.2438157 -0.24006994 -0.13192598 -2.7557911 0 520300 -2.7557918 -2.7557918 -0.042397302 -0.0085114129 -0.084087797 -0.034592697 -2.7557918 0 520400 -2.7557918 -2.7557918 -0.0028095845 -0.011550941 0.018488019 -0.015365832 -2.7557918 0 520500 -2.7557918 -2.7557918 -0.00014715021 -1.6937529e-05 -7.6288158e-06 -0.0004168843 -2.7557918 0 520600 -2.7557918 -2.7557918 8.203511e-06 2.137822e-06 -2.2115852e-05 4.4588563e-05 -2.7557918 0 520700 -2.7557918 -2.7557918 2.5358731e-06 5.0076974e-06 2.0277462e-06 5.7217567e-07 -2.7557918 0 520727 -2.7557918 -2.7557918 -1.9317457e-08 -1.5389616e-07 -8.8797846e-09 1.0482358e-07 -2.7557918 0 Loop time of 1.50888 on 1 procs for 592 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7557553117 -2.75579183018 -2.75579183018 Force two-norm initial, final = 0.0123893 3.46672e-10 Force max component initial, final = 0.0119708 2.14003e-10 Final line search alpha, max atom move = 1 2.14003e-10 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 93.89 Neigh | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.08 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 1.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.04 Other | | 0.07516 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 520727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520727 -2.7566421 -2.7566421 -3.0855686 1.3648042 -0.23299972 -10.38851 -2.7566421 0 520800 -2.7567006 -2.7567006 0.28837338 -0.1831096 0.57099769 0.47723204 -2.7567006 0 520900 -2.7567016 -2.7567016 0.0015299203 -0.0013108861 0.012144793 -0.006244146 -2.7567016 0 521000 -2.7567017 -2.7567017 -0.0055269581 0.0001141223 -0.013012484 -0.0036825126 -2.7567017 0 521093 -2.7567017 -2.7567017 -0.00011824944 -0.00015169457 -8.9121085e-05 -0.00011393266 -2.7567017 0 Loop time of 0.869641 on 1 procs for 366 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75664206966 -2.75670166562 -2.75670166562 Force two-norm initial, final = 0.0150516 3.53279e-07 Force max component initial, final = 0.0144462 2.10873e-07 Final line search alpha, max atom move = 1 2.10873e-07 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82752 | 0.82752 | 0.82752 | 0.0 | 95.16 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Comm | 0.0096772 | 0.0096772 | 0.0096772 | 0.0 | 1.11 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.05 Other | | 0.03118 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521093 -2.7577531 -2.7577531 -3.8360009 1.4353583 -0.28668914 -12.656672 -2.7577531 0 521100 -2.7578115 -2.7578115 0.88782306 1.5873616 -0.36471948 1.440827 -2.7578115 0 521200 -2.7578385 -2.7578385 0.076372021 0.14600219 0.039396829 0.04371704 -2.7578385 0 521300 -2.7578388 -2.7578388 -0.036264038 -0.066888215 0.024186677 -0.066090575 -2.7578388 0 521400 -2.7578388 -2.7578388 -0.010433908 -0.014357169 -0.009987043 -0.0069575126 -2.7578388 0 521500 -2.7578388 -2.7578388 -0.0049753222 -0.0082175955 -0.002254285 -0.0044540862 -2.7578388 0 521600 -2.7578388 -2.7578388 -2.9935168e-05 -1.3713621e-05 -4.6345942e-05 -2.9745941e-05 -2.7578388 0 521700 -2.7578388 -2.7578388 -1.6240668e-07 -1.0423589e-07 -1.8562528e-07 -1.9735887e-07 -2.7578388 0 521752 -2.7578388 -2.7578388 1.3257837e-08 1.9035884e-08 5.7546984e-09 1.4982929e-08 -2.7578388 0 Loop time of 1.59411 on 1 procs for 659 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7577531479 -2.75783877836 -2.75783877836 Force two-norm initial, final = 0.0182944 3.79649e-11 Force max component initial, final = 0.0175948 2.64521e-11 Final line search alpha, max atom move = 1 2.64521e-11 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 94.52 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.05 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 1.86 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.04 Other | | 0.05606 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521752 -2.7590781 -2.7590781 -4.8892584 0.97154293 -0.39322443 -15.246094 -2.7590781 0 521800 -2.7591945 -2.7591945 -0.29565862 -0.31948967 -0.75857336 0.19108716 -2.7591945 0 521900 -2.7592004 -2.7592004 0.27753195 0.11913939 0.34381398 0.36964248 -2.7592004 0 522000 -2.7592005 -2.7592005 -0.040656143 -0.083652737 0.0035105839 -0.041826277 -2.7592005 0 522100 -2.7592006 -2.7592006 0.0074693422 0.020326155 0.020761482 -0.01867961 -2.7592006 0 522200 -2.7592006 -2.7592006 -0.00011978917 -5.5335275e-05 -3.9285076e-05 -0.00026474715 -2.7592006 0 522300 -2.7592006 -2.7592006 -3.7042159e-05 -0.00019826849 -0.00025902108 0.00034616309 -2.7592006 0 522367 -2.7592006 -2.7592006 5.7185694e-06 6.5021041e-06 5.9033944e-06 4.7502098e-06 -2.7592006 0 Loop time of 1.52555 on 1 procs for 615 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75907808497 -2.75920056629 -2.75920056629 Force two-norm initial, final = 0.0219128 1.38865e-08 Force max component initial, final = 0.0211871 9.0313e-09 Final line search alpha, max atom move = 1 9.0313e-09 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 94.51 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.05 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 1.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.04 Other | | 0.06566 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 522367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522367 -2.7606249 -2.7606249 -5.7242274 0.68341921 -0.30893458 -17.547167 -2.7606249 0 522400 -2.7607767 -2.7607767 -0.29787024 0.068078026 -0.69658715 -0.26510161 -2.7607767 0 522500 -2.7607862 -2.7607862 -0.047531135 -0.10570693 -0.07606965 0.039183177 -2.7607862 0 522600 -2.7607863 -2.7607863 -0.031078183 -0.024325219 0.015592889 -0.084502221 -2.7607863 0 522700 -2.7607863 -2.7607863 -0.00039264237 -0.00029519901 -0.0010144275 0.00013169934 -2.7607863 0 522800 -2.7607863 -2.7607863 9.8614719e-06 -7.1424182e-05 -0.00015778072 0.00025878932 -2.7607863 0 522870 -2.7607863 -2.7607863 0.00014485665 0.00014364687 0.00016032248 0.00013060061 -2.7607863 0 Loop time of 1.16445 on 1 procs for 503 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 = -2.76062486072 -2.7607862657 -2.7607862657 Force two-norm initial, final = 0.0251592 3.52532e-07 Force max component initial, final = 0.0243742 2.22598e-07 Final line search alpha, max atom move = 1 2.22598e-07 Iterations, force evaluations = 503 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 94.72 Neigh | 0.0032601 | 0.0032601 | 0.0032601 | 0.0 | 0.28 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 1.17 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.04 Other | | 0.04402 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 522870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522870 -2.762393 -2.762393 -5.9496152 0.68057699 -0.35248729 -18.176935 -2.762393 0 522900 -2.7625656 -2.7625656 0.30950551 0.65805823 0.12880307 0.14165523 -2.7625656 0 523000 -2.7625793 -2.7625793 0.42411134 0.53564253 0.2649255 0.47176601 -2.7625793 0 523100 -2.7625794 -2.7625794 -0.0083408268 -0.011128438 -0.0091499316 -0.0047441105 -2.7625794 0 523200 -2.7625794 -2.7625794 -0.0058747252 -0.047689996 0.003331331 0.026734489 -2.7625794 0 523300 -2.7625794 -2.7625794 -0.00056557792 0.0014838845 -0.0042115792 0.0010309609 -2.7625794 0 523400 -2.7625794 -2.7625794 0.00042068766 9.9144833e-05 0.00042416966 0.00073874849 -2.7625794 0 523500 -2.7625794 -2.7625794 9.8424323e-06 -9.8611306e-06 -1.5405106e-06 4.0928938e-05 -2.7625794 0 523593 -2.7625794 -2.7625794 -1.8765262e-06 -3.7259105e-06 -4.5765107e-06 2.6728424e-06 -2.7625794 0 Loop time of 2.03696 on 1 procs for 723 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76239304691 -2.762579427 -2.762579427 Force two-norm initial, final = 0.026137 1.01027e-08 Force max component initial, final = 0.0252363 6.35103e-09 Final line search alpha, max atom move = 0.5 3.17551e-09 Iterations, force evaluations = 723 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9262 | 1.9262 | 1.9262 | 0.0 | 94.56 Neigh | 0.0029037 | 0.0029037 | 0.0029037 | 0.0 | 0.14 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.92 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.04 Other | | 0.08829 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523593 -2.7643082 -2.7643082 -6.9971682 -0.47836335 -0.61123048 -19.901911 -2.7643082 0 523600 -2.7644535 -2.7644535 -3.7793084 -2.0857878 -5.7597239 -3.4924135 -2.7644535 0 523700 -2.7645229 -2.7645229 -0.95379046 -1.338758 -1.172754 -0.34985941 -2.7645229 0 523800 -2.7645245 -2.7645245 -0.034090893 0.060436472 -0.13027517 -0.032433981 -2.7645245 0 523900 -2.7645246 -2.7645246 -0.010697161 0.026171821 -0.032435081 -0.025828223 -2.7645246 0 524000 -2.7645247 -2.7645247 0.0020276993 0.0036052613 -0.0098714611 0.012349298 -2.7645247 0 524100 -2.7645247 -2.7645247 0.00026480497 -0.00023059031 0.00025381204 0.00077119318 -2.7645247 0 524200 -2.7645247 -2.7645247 6.1747782e-06 2.2093833e-06 -2.631883e-05 4.2633781e-05 -2.7645247 0 524300 -2.7645247 -2.7645247 -8.1966419e-08 -8.2556789e-08 -8.2526309e-08 -8.081616e-08 -2.7645247 0 524374 -2.7645247 -2.7645247 7.1120619e-08 9.1391147e-08 1.4653653e-07 -2.4565816e-08 -2.7645247 0 Loop time of 3.22204 on 1 procs for 781 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76430820832 -2.7645246652 -2.7645246652 Force two-norm initial, final = 0.0285509 2.45682e-10 Force max component initial, final = 0.0276171 2.0324e-10 Final line search alpha, max atom move = 1 2.0324e-10 Iterations, force evaluations = 781 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0436 | 3.0436 | 3.0436 | 0.0 | 94.46 Neigh | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.06 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 0.64 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.03 Other | | 0.155 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524374 -2.7662801 -2.7662801 -6.6283207 -0.82819437 -0.029926344 -19.026841 -2.7662801 0 524400 -2.7664651 -2.7664651 -0.50359874 -0.31092654 -1.2967788 0.096909135 -2.7664651 0 524500 -2.7664844 -2.7664844 -0.090627411 -1.0206538 0.36361677 0.3851548 -2.7664844 0 524600 -2.766485 -2.766485 -0.026539793 0.018633636 -0.059632441 -0.038620572 -2.766485 0 524700 -2.766485 -2.766485 0.00064297825 -0.018775624 0.0092554836 0.011449075 -2.766485 0 524800 -2.766485 -2.766485 -0.0041392406 -0.0038722094 -0.004684596 -0.0038609163 -2.766485 0 524863 -2.766485 -2.766485 0.00038328542 0.00073939548 0.00055233416 -0.00014187338 -2.766485 0 Loop time of 1.12971 on 1 procs for 489 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 = -2.76628014472 -2.76648504762 -2.76648504762 Force two-norm initial, final = 0.0273442 1.40232e-06 Force max component initial, final = 0.0263878 1.02481e-06 Final line search alpha, max atom move = 1 1.02481e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 94.79 Neigh | 0.0022392 | 0.0022392 | 0.0022392 | 0.0 | 0.20 Comm | 0.01319 | 0.01319 | 0.01319 | 0.0 | 1.17 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.05 Other | | 0.04277 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524863 -2.768083 -2.768083 -5.8059857 -1.1124805 0.46274975 -16.768226 -2.768083 0 524900 -2.7682272 -2.7682272 -1.7337987 -0.23266565 -1.4285879 -3.5401427 -2.7682272 0 525000 -2.7682426 -2.7682426 0.020894296 0.0012019177 0.041586548 0.019894422 -2.7682426 0 525100 -2.7682428 -2.7682428 0.040430848 0.076103565 -0.015177807 0.060366787 -2.7682428 0 525200 -2.7682428 -2.7682428 0.010239842 0.018216406 0.0089239956 0.0035791243 -2.7682428 0 525300 -2.7682428 -2.7682428 0.0019981831 0.0047166536 0.0024990526 -0.0012211568 -2.7682428 0 525400 -2.7682428 -2.7682428 0.0004096979 0.00052623115 0.0011218107 -0.00041894812 -2.7682428 0 525465 -2.7682428 -2.7682428 -0.00016291789 -0.00015122665 -0.00051083508 0.00017330807 -2.7682428 0 Loop time of 1.42822 on 1 procs for 602 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76808300391 -2.76824277937 -2.76824277937 Force two-norm initial, final = 0.0241473 7.80224e-07 Force max component initial, final = 0.0232432 7.07788e-07 Final line search alpha, max atom move = 1 7.07788e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 93.81 Neigh | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.08 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 1.10 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.04 Other | | 0.07074 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525465 -2.7694563 -2.7694563 -4.1948263 -1.4918514 1.2006659 -12.293294 -2.7694563 0 525500 -2.7695368 -2.7695368 0.0077522762 0.25793849 0.31975791 -0.55443958 -2.7695368 0 525600 -2.769541 -2.769541 0.16328994 0.15375615 0.11852171 0.21759197 -2.769541 0 525700 -2.7695411 -2.7695411 -0.030386875 -0.040586673 -0.036614015 -0.013959938 -2.7695411 0 525800 -2.7695412 -2.7695412 0.0040980979 0.035725855 0.027378836 -0.050810397 -2.7695412 0 525900 -2.7695412 -2.7695412 0.00037140471 3.6030787e-05 -2.4740497e-05 0.0011029238 -2.7695412 0 526000 -2.7695412 -2.7695412 5.1971082e-05 1.4425456e-05 0.00018355767 -4.2069882e-05 -2.7695412 0 526049 -2.7695412 -2.7695412 8.5021589e-06 1.8676464e-05 1.4141614e-05 -7.3116013e-06 -2.7695412 0 Loop time of 1.31537 on 1 procs for 584 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 = -2.76945631489 -2.76954118849 -2.76954118849 Force two-norm initial, final = 0.0178677 4.19424e-08 Force max component initial, final = 0.0170329 2.58682e-08 Final line search alpha, max atom move = 1 2.58682e-08 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2498 | 1.2498 | 1.2498 | 0.0 | 95.02 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.09 Comm | 0.01513 | 0.01513 | 0.01513 | 0.0 | 1.15 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.04 Other | | 0.04856 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526049 -2.770138 -2.770138 -2.1563804 -2.5981285 1.984362 -5.8553748 -2.770138 0 526100 -2.7701558 -2.7701558 0.086451375 0.015987817 0.011983289 0.23138302 -2.7701558 0 526200 -2.7701563 -2.7701563 0.052059675 0.052063449 -0.02040311 0.12451869 -2.7701563 0 526300 -2.7701565 -2.7701565 0.047067648 -0.025601731 0.057318764 0.10948591 -2.7701565 0 526400 -2.7701566 -2.7701566 0.036045789 0.041998984 0.031897109 0.034241274 -2.7701566 0 526500 -2.7701568 -2.7701568 -0.0075803447 -0.031386601 0.014420161 -0.005774594 -2.7701568 0 526600 -2.7701568 -2.7701568 -0.0011948449 0.0013075522 -0.0032699545 -0.0016221325 -2.7701568 0 526700 -2.7701568 -2.7701568 -0.00084103398 -0.00026721187 2.1353559e-05 -0.0022772436 -2.7701568 0 526800 -2.7701568 -2.7701568 0.0001153102 2.3244663e-07 5.9179709e-05 0.00028651845 -2.7701568 0 526851 -2.7701568 -2.7701568 5.3101192e-05 0.00010320132 4.2334627e-05 1.3767634e-05 -2.7701568 0 Loop time of 2.70693 on 1 procs for 802 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77013797267 -2.77015681837 -2.77015681837 Force two-norm initial, final = 0.00955965 1.86874e-07 Force max component initial, final = 0.00811043 1.42936e-07 Final line search alpha, max atom move = 1 1.42936e-07 Iterations, force evaluations = 802 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5807 | 2.5807 | 2.5807 | 0.0 | 95.34 Neigh | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.04 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 1.40 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.03 Other | | 0.08616 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 526851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526851 -2.7700222 -2.7700222 0.080482081 -3.0626904 2.806232 0.49790461 -2.7700222 0 526900 -2.770024 -2.770024 -0.031245795 -0.060098517 -0.028448571 -0.0051902959 -2.770024 0 527000 -2.7700241 -2.7700241 -0.0013412734 -0.00054557213 -0.0021977227 -0.0012805254 -2.7700241 0 527100 -2.7700241 -2.7700241 -0.00065477599 0.0018328544 -0.0034862235 -0.0003109588 -2.7700241 0 527200 -2.7700241 -2.7700241 0.00030571356 0.00036375539 0.00037662109 0.00017676418 -2.7700241 0 527206 -2.7700241 -2.7700241 -1.2035799e-07 -3.6039609e-06 3.5674464e-07 2.8861423e-06 -2.7700241 0 Loop time of 0.925172 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 = -2.77002220733 -2.77002407897 -2.77002407897 Force two-norm initial, final = 0.00581948 2.39535e-07 Force max component initial, final = 0.0042416 6.41576e-08 Final line search alpha, max atom move = 0.5 3.20788e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87836 | 0.87836 | 0.87836 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010553 | 0.010553 | 0.010553 | 0.0 | 1.14 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.04 Other | | 0.03579 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 527206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527206 -2.7692421 -2.7692421 2.7367469 -3.233179 3.3748502 8.0685696 -2.7692421 0 527300 -2.7692733 -2.7692733 0.35617663 0.44033625 0.47052123 0.15767241 -2.7692733 0 527400 -2.7692745 -2.7692745 0.11403066 0.15309875 0.070188265 0.11880496 -2.7692745 0 527500 -2.7692749 -2.7692749 0.054604098 0.049158208 0.081693312 0.032960774 -2.7692749 0 527600 -2.7692752 -2.7692752 -0.0076369548 0.034963634 -0.0079471261 -0.049927372 -2.7692752 0 527700 -2.7692752 -2.7692752 0.0053473198 0.010627977 -0.0003613804 0.0057753626 -2.7692752 0 527800 -2.7692752 -2.7692752 -0.0036665343 -0.0053708459 -0.0023524182 -0.0032763389 -2.7692752 0 527900 -2.7692752 -2.7692752 7.1708001e-05 -0.00083004374 0.0010605187 -1.5350916e-05 -2.7692752 0 528000 -2.7692752 -2.7692752 0.00014995221 2.3760463e-05 0.00034343662 8.2659546e-05 -2.7692752 0 528100 -2.7692752 -2.7692752 4.6490679e-06 1.8969023e-06 7.1271037e-06 4.9231978e-06 -2.7692752 0 528200 -2.7692752 -2.7692752 1.25528e-07 4.3019372e-07 -8.1404681e-08 2.7794957e-08 -2.7692752 0 528235 -2.7692752 -2.7692752 -1.5162631e-07 5.3311001e-08 -3.1048444e-07 -1.9770548e-07 -2.7692752 0 Loop time of 2.67878 on 1 procs for 1029 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 = -2.76924205222 -2.76927521251 -2.76927521251 Force two-norm initial, final = 0.0132881 6.03941e-10 Force max component initial, final = 0.0111747 4.30027e-10 Final line search alpha, max atom move = 1 4.30027e-10 Iterations, force evaluations = 1029 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5455 | 2.5455 | 2.5455 | 0.0 | 95.03 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.05 Comm | 0.030028 | 0.030028 | 0.030028 | 0.0 | 1.12 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.04 Other | | 0.1007 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528235 -2.7680781 -2.7680781 4.4213086 -2.6879285 3.5576218 12.394232 -2.7680781 0 528300 -2.7681515 -2.7681515 -0.086016927 -0.12256349 -0.12818357 -0.007303721 -2.7681515 0 528400 -2.7681521 -2.7681521 0.016278325 0.013966213 0.021625079 0.013243683 -2.7681521 0 528500 -2.7681521 -2.7681521 -0.0051133735 -0.0062878379 -0.0024182707 -0.0066340121 -2.7681521 0 528590 -2.7681521 -2.7681521 -3.418758e-06 -2.7271577e-06 -4.4038198e-06 -3.1252966e-06 -2.7681521 0 Loop time of 0.945122 on 1 procs for 355 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76807812985 -2.76815209315 -2.76815209315 Force two-norm initial, final = 0.0188614 1.11872e-07 Force max component initial, final = 0.0171686 2.87358e-08 Final line search alpha, max atom move = 0.5 1.43679e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89772 | 0.89772 | 0.89772 | 0.0 | 94.98 Neigh | 0.0022867 | 0.0022867 | 0.0022867 | 0.0 | 0.24 Comm | 0.0105 | 0.0105 | 0.0105 | 0.0 | 1.11 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.04 Other | | 0.03414 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528590 -2.7667971 -2.7667971 4.8653405 -2.9214786 3.3943483 14.123152 -2.7667971 0 528600 -2.766872 -2.766872 1.3246562 2.532502 2.7653255 -1.3238589 -2.766872 0 528700 -2.7668902 -2.7668902 -0.32745569 -0.40564828 -0.37337819 -0.2033406 -2.7668902 0 528800 -2.7668903 -2.7668903 -0.025464092 -0.077724698 0.041523478 -0.040191057 -2.7668903 0 528900 -2.7668903 -2.7668903 -0.017932046 9.1455201e-05 -0.03103289 -0.022854704 -2.7668903 0 529000 -2.7668904 -2.7668904 -0.0017912294 -0.0035727029 -0.0028880342 0.0010870489 -2.7668904 0 529100 -2.7668904 -2.7668904 -0.00020301392 0.0002082086 0.00081268836 -0.0016299387 -2.7668904 0 529200 -2.7668904 -2.7668904 0.00036591185 0.00040150156 0.00015045692 0.00054577708 -2.7668904 0 529296 -2.7668904 -2.7668904 5.2867072e-09 -1.432227e-06 2.077155e-07 1.2403716e-06 -2.7668904 0 Loop time of 1.57717 on 1 procs for 706 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76679707555 -2.76689035072 -2.76689035072 Force two-norm initial, final = 0.0212273 2.41196e-08 Force max component initial, final = 0.019569 5.20821e-09 Final line search alpha, max atom move = 0.5 2.60411e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 94.16 Neigh | 0.0023019 | 0.0023019 | 0.0023019 | 0.0 | 0.15 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 1.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.04 Other | | 0.05834 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529296 -2.765561 -2.765561 4.8158693 -2.5578941 3.017908 13.987594 -2.765561 0 529300 -2.7655832 -2.7655832 -9.2874262 -15.659141 -16.771864 4.5687266 -2.7655832 0 529400 -2.7656498 -2.7656498 -0.022499187 0.021861076 -0.19141418 0.10205554 -2.7656498 0 529500 -2.7656508 -2.7656508 -0.010478049 -0.038030102 0.068380656 -0.061784702 -2.7656508 0 529600 -2.765651 -2.765651 0.054892739 0.028065706 0.1236646 0.01294791 -2.765651 0 529700 -2.7656511 -2.7656511 -0.013484493 -0.013736843 -0.015887603 -0.010829034 -2.7656511 0 529800 -2.7656511 -2.7656511 0.0015626047 -7.1955439e-05 0.00037226202 0.0043875074 -2.7656511 0 529855 -2.7656511 -2.7656511 0.00011999304 0.00040174788 0.0003188078 -0.00036057656 -2.7656511 0 Loop time of 1.18703 on 1 procs for 559 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76556104414 -2.76565105291 -2.76565105291 Force two-norm initial, final = 0.020832 9.35227e-07 Force max component initial, final = 0.0193872 5.57075e-07 Final line search alpha, max atom move = 1 5.57075e-07 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 94.69 Neigh | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.14 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 1.22 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.05 Other | | 0.04625 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529855 -2.764466 -2.764466 4.1497989 -2.450692 2.3771461 12.522943 -2.764466 0 529900 -2.7645354 -2.7645354 0.20879855 -0.24371087 0.062984316 0.80712221 -2.7645354 0 530000 -2.7645381 -2.7645381 -0.049248966 0.0017810766 -0.0966094 -0.052918575 -2.7645381 0 530100 -2.7645381 -2.7645381 0.0092071192 0.0020403403 0.018555519 0.0070254982 -2.7645381 0 530200 -2.7645381 -2.7645381 -0.0023729977 -0.00010031565 -0.0041526399 -0.0028660376 -2.7645381 0 530300 -2.7645381 -2.7645381 -5.1400042e-05 6.1408091e-05 -9.8003808e-05 -0.00011760441 -2.7645381 0 530333 -2.7645381 -2.7645381 -2.8628196e-05 -3.9303896e-05 -3.0867846e-05 -1.5712846e-05 -2.7645381 0 Loop time of 1.00057 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 = -2.76446600207 -2.76453813329 -2.76453813329 Force two-norm initial, final = 0.0185989 8.88114e-08 Force max component initial, final = 0.0173627 5.45142e-08 Final line search alpha, max atom move = 1 5.45142e-08 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94707 | 0.94707 | 0.94707 | 0.0 | 94.65 Neigh | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.16 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 1.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.03904 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530333 -2.7635661 -2.7635661 3.406295 -2.0225731 1.8459609 10.395497 -2.7635661 0 530400 -2.7636141 -2.7636141 0.23161129 0.016501441 0.68609973 -0.0077673062 -2.7636141 0 530500 -2.7636154 -2.7636154 0.11488753 0.06767967 0.17159514 0.10538778 -2.7636154 0 530600 -2.7636156 -2.7636156 0.066262307 0.07561647 0.021317343 0.10185311 -2.7636156 0 530700 -2.7636156 -2.7636156 0.015441656 0.013224933 0.018138152 0.014961883 -2.7636156 0 530800 -2.7636156 -2.7636156 -0.00063049995 -0.00079034853 -0.00053316639 -0.00056798494 -2.7636156 0 530900 -2.7636156 -2.7636156 7.0881923e-06 1.1210892e-05 9.8975866e-06 1.5609797e-07 -2.7636156 0 531000 -2.7636156 -2.7636156 -1.2631431e-06 -1.1948514e-06 -2.0281409e-06 -5.6643712e-07 -2.7636156 0 531036 -2.7636156 -2.7636156 2.0071927e-08 2.1461355e-08 1.8345545e-08 2.0408881e-08 -2.7636156 0 Loop time of 1.49602 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76356608718 -2.76361561023 -2.76361561023 Force two-norm initial, final = 0.0154015 7.59869e-11 Force max component initial, final = 0.0144173 2.97734e-11 Final line search alpha, max atom move = 0.5 1.48867e-11 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.417 | 1.417 | 1.417 | 0.0 | 94.72 Neigh | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.11 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 1.21 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.05 Other | | 0.05843 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531036 -2.76288 -2.76288 2.9038936 -1.0445902 1.713818 8.0424529 -2.76288 0 531100 -2.7629094 -2.7629094 0.024570777 -0.020946364 -0.007304391 0.10196309 -2.7629094 0 531200 -2.7629098 -2.7629098 0.0061711288 0.015503443 0.0098005775 -0.0067906336 -2.7629098 0 531300 -2.7629098 -2.7629098 -0.0051095095 -0.0047126385 -0.0033267217 -0.0072891682 -2.7629098 0 531391 -2.7629098 -2.7629098 1.1992025e-08 6.7332511e-07 -4.4558943e-07 -1.9175961e-07 -2.7629098 0 Loop time of 0.734439 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 = -2.76287997316 -2.76290977936 -2.76290977936 Force two-norm initial, final = 0.0118748 2.98817e-08 Force max component initial, final = 0.0111566 7.54839e-09 Final line search alpha, max atom move = 0.5 3.77419e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69429 | 0.69429 | 0.69429 | 0.0 | 94.53 Neigh | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.28 Comm | 0.0090973 | 0.0090973 | 0.0090973 | 0.0 | 1.24 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.04 Other | | 0.02861 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531391 -2.7624205 -2.7624205 2.1707706 -0.5025322 1.1977379 5.8171061 -2.7624205 0 531400 -2.7624309 -2.7624309 -0.70472277 1.722017 -3.0334792 -0.80270601 -2.7624309 0 531500 -2.7624346 -2.7624346 0.025701501 -0.12512806 -0.081238261 0.28347082 -2.7624346 0 531600 -2.762435 -2.762435 0.053756852 0.14014209 0.010857023 0.010271443 -2.762435 0 531700 -2.762435 -2.762435 -0.019114837 -0.022447625 -0.0091022985 -0.025794587 -2.762435 0 531800 -2.762435 -2.762435 -0.011396111 -0.010285748 0.0022297895 -0.026132374 -2.762435 0 531900 -2.762435 -2.762435 -0.00095630019 -0.0018892798 -0.0023679646 0.0013883438 -2.762435 0 532000 -2.762435 -2.762435 0.0043294992 0.0023211427 0.0038956807 0.0067716743 -2.762435 0 532100 -2.762435 -2.762435 0.0023843087 0.0070344552 -0.0011346845 0.0012531554 -2.762435 0 532198 -2.762435 -2.762435 0.00024842589 0.0001719201 0.00031546639 0.00025789118 -2.762435 0 Loop time of 1.68641 on 1 procs for 807 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 = -2.76242046561 -2.76243498546 -2.76243498546 Force two-norm initial, final = 0.00850706 6.14633e-07 Force max component initial, final = 0.00807124 4.37772e-07 Final line search alpha, max atom move = 1 4.37772e-07 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 94.79 Neigh | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.05 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 1.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.05 Other | | 0.06576 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532198 -2.7621972 -2.7621972 0.70929022 -0.58183555 0.55864757 2.1510586 -2.7621972 0 532200 -2.7621973 -2.7621973 0.1960637 0.49942878 0.29231012 -0.2035478 -2.7621973 0 532300 -2.7621999 -2.7621999 0.030366495 0.014971013 0.026244189 0.049884283 -2.7621999 0 532400 -2.7621999 -2.7621999 0.00059719457 0.0018157769 0.00095601373 -0.00098020692 -2.7621999 0 532500 -2.7621999 -2.7621999 -0.0018759643 -0.0014517504 -0.001421864 -0.0027542784 -2.7621999 0 532562 -2.7621999 -2.7621999 -4.0016308e-05 -3.1768012e-05 -3.2360499e-05 -5.5920412e-05 -2.7621999 0 Loop time of 0.774599 on 1 procs for 364 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 = -2.76219715384 -2.76219988271 -2.76219988271 Force two-norm initial, final = 0.00331934 1.36204e-07 Force max component initial, final = 0.00298506 7.76016e-08 Final line search alpha, max atom move = 0.5 3.88008e-08 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73512 | 0.73512 | 0.73512 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091753 | 0.0091753 | 0.0091753 | 0.0 | 1.18 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.05 Other | | 0.02986 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 532562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532562 -2.7622023 -2.7622023 -0.020120305 0.023249011 -0.0075135418 -0.076096384 -2.7622023 0 532600 -2.7622023 -2.7622023 -0.0004577904 -0.0035767988 0.0013483592 0.0008550684 -2.7622023 0 532700 -2.7622023 -2.7622023 0.00014208485 -6.062008e-05 0.00025206225 0.00023481239 -2.7622023 0 532800 -2.7622023 -2.7622023 -2.699384e-07 -5.9097102e-06 2.1301066e-05 -1.6201171e-05 -2.7622023 0 532900 -2.7622023 -2.7622023 -1.8977855e-07 -3.0018272e-07 -3.2184964e-08 -2.3696797e-07 -2.7622023 0 532955 -2.7622023 -2.7622023 -3.6592815e-09 5.0608717e-09 5.9182657e-09 -2.1956982e-08 -2.7622023 0 Loop time of 1.11356 on 1 procs for 393 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76220225948 -2.76220226244 -2.76220226244 Force two-norm initial, final = 0.000114643 3.35947e-11 Force max component initial, final = 0.000105606 3.04718e-11 Final line search alpha, max atom move = 1 3.04718e-11 Iterations, force evaluations = 393 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042545 | 0.042545 | 0.042545 | 0.0 | 3.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.03 Other | | 0.03606 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532955 -2.7624332 -2.7624332 -1.0746922 0.37224752 -0.8661719 -2.7301523 -2.7624332 0 533000 -2.7624368 -2.7624368 0.14153156 0.22489694 0.27855102 -0.078853279 -2.7624368 0 533100 -2.7624368 -2.7624368 0.019312248 0.017309249 0.021737817 0.018889679 -2.7624368 0 533200 -2.7624368 -2.7624368 8.2234438e-05 -1.8594498e-06 -2.0714879e-06 0.00025063425 -2.7624368 0 533297 -2.7624368 -2.7624368 2.8706112e-05 1.7450829e-05 2.4113082e-05 4.4554425e-05 -2.7624368 0 Loop time of 0.891701 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76243315124 -2.76243684172 -2.76243684172 Force two-norm initial, final = 0.00413206 7.44631e-08 Force max component initial, final = 0.00378888 6.18318e-08 Final line search alpha, max atom move = 1 6.18318e-08 Iterations, force evaluations = 342 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84614 | 0.84614 | 0.84614 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010393 | 0.010393 | 0.010393 | 0.0 | 1.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.04 Other | | 0.03471 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533297 -2.7628856 -2.7628856 -1.7370649 0.8297644 -0.90089222 -5.140067 -2.7628856 0 533300 -2.7628878 -2.7628878 1.9675763 -2.7272597 3.0976139 5.5323747 -2.7628878 0 533400 -2.7628988 -2.7628988 -0.09145137 -0.17087206 0.02757356 -0.13105561 -2.7628988 0 533500 -2.7628989 -2.7628989 -0.0039064524 0.0011264035 -0.026883656 0.014037896 -2.7628989 0 533600 -2.7628989 -2.7628989 0.013562997 0.023629263 0.0067517917 0.010307936 -2.7628989 0 533700 -2.7628989 -2.7628989 0.00045364456 0.00069803913 0.00081734586 -0.0001544513 -2.7628989 0 533800 -2.7628989 -2.7628989 0.00019162147 0.00047287745 0.00068959999 -0.00058761304 -2.7628989 0 533900 -2.7628989 -2.7628989 -6.7707327e-05 -3.0100997e-05 1.50782e-05 -0.00018809918 -2.7628989 0 534000 -2.7628989 -2.7628989 -2.028408e-06 -1.7108566e-06 -2.5289592e-06 -1.8454083e-06 -2.7628989 0 Loop time of 2.11964 on 1 procs for 703 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76288563987 -2.76289894167 -2.76289894167 Force two-norm initial, final = 0.00757256 1.11968e-08 Force max component initial, final = 0.00713277 3.50896e-09 Final line search alpha, max atom move = 0.5 1.75448e-09 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0051 | 2.0051 | 2.0051 | 0.0 | 94.60 Neigh | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.05 Comm | 0.02026 | 0.02026 | 0.02026 | 0.0 | 0.96 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.04 Other | | 0.09236 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 534000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534000 -2.7635573 -2.7635573 -2.7068868 0.98177651 -1.5746259 -7.5278109 -2.7635573 0 534100 -2.763586 -2.763586 0.03014175 -0.053066643 0.1280268 0.01546509 -2.763586 0 534200 -2.7635863 -2.7635863 0.01562767 0.03730935 -0.016175956 0.025749617 -2.7635863 0 534300 -2.7635864 -2.7635864 0.0079225131 -0.0061228323 0.01889075 0.010999621 -2.7635864 0 534400 -2.7635864 -2.7635864 -0.00038268616 -0.0007990424 -0.00025480925 -9.4206833e-05 -2.7635864 0 534500 -2.7635864 -2.7635864 -1.1740657e-06 -2.4683808e-07 -2.9546551e-06 -3.2070388e-07 -2.7635864 0 534600 -2.7635864 -2.7635864 -1.3872387e-08 -4.9947306e-09 -8.3689236e-09 -2.8253505e-08 -2.7635864 0 534700 -2.7635864 -2.7635864 -1.2310335e-09 3.0586359e-11 -7.427256e-10 -2.9809611e-09 -2.7635864 0 534730 -2.7635864 -2.7635864 7.2369973e-11 7.1535752e-11 -7.561525e-11 2.2118942e-10 -2.7635864 0 Loop time of 1.80633 on 1 procs for 730 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 = -2.76355725032 -2.76358635317 -2.76358635317 Force two-norm initial, final = 0.0111109 3.58474e-13 Force max component initial, final = 0.0104448 3.069e-13 Final line search alpha, max atom move = 1 3.069e-13 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7167 | 1.7167 | 1.7167 | 0.0 | 95.04 Neigh | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 1.13 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.04 Other | | 0.06723 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 534730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534730 -2.7644477 -2.7644477 -2.3713583 2.4087082 -1.0332758 -8.4895074 -2.7644477 0 534800 -2.7644885 -2.7644885 -0.32775748 -0.074717194 -0.53985583 -0.36869943 -2.7644885 0 534900 -2.7644899 -2.7644899 0.24289327 0.20137786 0.44410505 0.083196887 -2.7644899 0 535000 -2.76449 -2.76449 -0.020060365 -0.010125601 -0.067934737 0.017879243 -2.76449 0 535100 -2.76449 -2.76449 0.0058889821 0.0016284433 0.012068401 0.0039701024 -2.76449 0 535200 -2.76449 -2.76449 -0.00042029601 -0.00032076841 -0.00014644788 -0.00079367172 -2.76449 0 535300 -2.76449 -2.76449 -0.00013238338 -0.00039378723 7.1821104e-05 -7.5184018e-05 -2.76449 0 535400 -2.76449 -2.76449 4.3498513e-06 2.2555499e-06 3.6045575e-06 7.1894465e-06 -2.76449 0 535434 -2.76449 -2.76449 -1.1056962e-06 3.6761842e-06 -4.992348e-06 -2.0009249e-06 -2.76449 0 Loop time of 2.36222 on 1 procs for 704 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76444772245 -2.76448998994 -2.76448998994 Force two-norm initial, final = 0.0127922 1.1344e-08 Force max component initial, final = 0.0117767 6.9242e-09 Final line search alpha, max atom move = 0.5 3.4621e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2487 | 2.2487 | 2.2487 | 0.0 | 95.20 Neigh | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.07 Comm | 0.035056 | 0.035056 | 0.035056 | 0.0 | 1.48 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.07598 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535434 -2.7655236 -2.7655236 -3.8432611 1.896704 -2.2145003 -11.211987 -2.7655236 0 535500 -2.7655889 -2.7655889 -0.30475177 -0.24340616 -0.42560481 -0.24524433 -2.7655889 0 535600 -2.7655907 -2.7655907 0.047928657 0.048705426 -0.023289446 0.11836999 -2.7655907 0 535700 -2.7655909 -2.7655909 0.016320413 0.032525819 0.035050778 -0.018615358 -2.7655909 0 535800 -2.765591 -2.765591 0.029384794 -0.0044816288 0.053245651 0.039390359 -2.765591 0 535900 -2.765591 -2.765591 0.0055785306 0.011618317 0.00015772737 0.0049595481 -2.765591 0 536000 -2.765591 -2.765591 0.00064941287 7.2683435e-05 0.0013309298 0.00054462541 -2.765591 0 536047 -2.765591 -2.765591 -1.291158e-05 1.8846057e-05 -3.9472921e-05 -1.8107877e-05 -2.765591 0 Loop time of 1.68087 on 1 procs for 613 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76552357822 -2.76559099846 -2.76559099846 Force two-norm initial, final = 0.0166016 1.02848e-07 Force max component initial, final = 0.0155503 5.47328e-08 Final line search alpha, max atom move = 1 5.47328e-08 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5892 | 1.5892 | 1.5892 | 0.0 | 94.55 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.13 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 1.02 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.04 Other | | 0.07161 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536047 -2.766738 -2.766738 -4.5701879 1.6529252 -2.6010051 -12.762484 -2.766738 0 536100 -2.7668213 -2.7668213 0.20782334 0.1289366 0.23896733 0.25556608 -2.7668213 0 536200 -2.7668236 -2.7668236 -0.01601323 0.011496669 -0.051553273 -0.0079830847 -2.7668236 0 536300 -2.7668237 -2.7668237 -0.045436383 0.012250043 -0.091634464 -0.056924727 -2.7668237 0 536400 -2.7668237 -2.7668237 0.00037820007 0.00037031661 0.0036133091 -0.0028490255 -2.7668237 0 536500 -2.7668237 -2.7668237 0.00046431902 0.0010117778 -6.5301527e-05 0.0004464808 -2.7668237 0 536544 -2.7668237 -2.7668237 8.0699946e-06 -7.1897547e-05 0.00011818041 -2.2072884e-05 -2.7668237 0 Loop time of 1.61244 on 1 procs for 497 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76673802965 -2.76682368381 -2.76682368381 Force two-norm initial, final = 0.0187895 2.08646e-07 Force max component initial, final = 0.0176955 1.63814e-07 Final line search alpha, max atom move = 1 1.63814e-07 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5497 | 1.5497 | 1.5497 | 0.0 | 96.11 Neigh | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.11 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 0.88 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Other | | 0.04608 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536544 -2.7679921 -2.7679921 -4.2396682 2.5314365 -2.9192496 -12.331192 -2.7679921 0 536600 -2.7680728 -2.7680728 -0.61999085 -0.31440367 -0.17870254 -1.3668663 -2.7680728 0 536700 -2.7680764 -2.7680764 0.004423372 -0.010238467 0.012356599 0.011151983 -2.7680764 0 536800 -2.7680764 -2.7680764 0.0045815341 -0.0016119117 -0.0048954888 0.020252003 -2.7680764 0 536900 -2.7680764 -2.7680764 -1.6968707e-06 -3.6527759e-05 -5.5006401e-05 8.6443548e-05 -2.7680764 0 536909 -2.7680764 -2.7680764 -2.6413233e-07 1.5176518e-06 2.5298538e-06 -4.8399026e-06 -2.7680764 0 Loop time of 1.26078 on 1 procs for 365 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76799207124 -2.7680763786 -2.7680763786 Force two-norm initial, final = 0.0185102 2.58884e-08 Force max component initial, final = 0.0170917 6.70876e-09 Final line search alpha, max atom move = 0.5 3.35438e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 96.57 Neigh | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.14 Comm | 0.0097308 | 0.0097308 | 0.0097308 | 0.0 | 0.77 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.03 Other | | 0.03126 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536909 -2.7691127 -2.7691127 -3.8833351 2.3075842 -3.1012241 -10.856365 -2.7691127 0 537000 -2.7691753 -2.7691753 0.31552055 0.22349149 -0.095685545 0.81875571 -2.7691753 0 537100 -2.7691782 -2.7691782 -0.24816236 -0.16108442 -0.48991796 -0.093484705 -2.7691782 0 537200 -2.7691786 -2.7691786 -0.026676992 0.062020279 -0.047144755 -0.094906501 -2.7691786 0 537300 -2.7691786 -2.7691786 0.036505371 0.042634966 0.04811579 0.018765355 -2.7691786 0 537400 -2.7691787 -2.7691787 0.0020306565 0.0042169398 -0.00032855786 0.0022035877 -2.7691787 0 537500 -2.7691787 -2.7691787 1.1145183e-05 5.0107537e-06 1.9368643e-05 9.0561511e-06 -2.7691787 0 537600 -2.7691787 -2.7691787 1.0087921e-07 3.3295236e-07 -9.6965243e-08 6.6650499e-08 -2.7691787 0 537613 -2.7691787 -2.7691787 2.0596938e-08 6.9741226e-08 -3.3812231e-08 2.5861817e-08 -2.7691787 0 Loop time of 1.5401 on 1 procs for 704 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 = -2.76911268306 -2.76917865496 -2.76917865496 Force two-norm initial, final = 0.0164993 2.61353e-10 Force max component initial, final = 0.0150428 9.65922e-11 Final line search alpha, max atom move = 0.5 4.82961e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 94.98 Neigh | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.07 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 1.15 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.05749 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 537613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537613 -2.7698631 -2.7698631 -2.4080228 2.9511364 -3.0538147 -7.1213901 -2.7698631 0 537700 -2.7698916 -2.7698916 0.057936003 0.12949353 0.029065651 0.015248828 -2.7698916 0 537800 -2.7698917 -2.7698917 0.0043311163 -0.017651806 0.0029372956 0.027707859 -2.7698917 0 537900 -2.7698917 -2.7698917 -0.023204396 -0.015088118 -0.023373491 -0.031151579 -2.7698917 0 538000 -2.7698917 -2.7698917 -0.00044812064 -0.00096172171 -0.00024385482 -0.0001387854 -2.7698917 0 538011 -2.7698917 -2.7698917 3.3722273e-06 3.2542458e-08 5.8389511e-06 4.2451884e-06 -2.7698917 0 Loop time of 0.865287 on 1 procs for 398 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76986305791 -2.76989174123 -2.76989174123 Force two-norm initial, final = 0.0118105 1.49837e-07 Force max component initial, final = 0.00986481 3.02146e-08 Final line search alpha, max atom move = 0.5 1.51073e-08 Iterations, force evaluations = 398 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82028 | 0.82028 | 0.82028 | 0.0 | 94.80 Neigh | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.25 Comm | 0.010203 | 0.010203 | 0.010203 | 0.0 | 1.18 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.04 Other | | 0.03219 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538011 -2.7699837 -2.7699837 -0.63056491 2.8544188 -3.1879255 -1.5581881 -2.7699837 0 538100 -2.7699853 -2.7699853 -0.010371522 -0.0034692172 -0.0063260295 -0.021319319 -2.7699853 0 538200 -2.7699853 -2.7699853 0.0022740664 0.0037521755 -0.0008749261 0.0039449499 -2.7699853 0 538300 -2.7699853 -2.7699853 -0.0016539718 0.0031584884 -0.0026455665 -0.0054748371 -2.7699853 0 538400 -2.7699853 -2.7699853 -5.5112186e-05 -0.00018573938 3.1648428e-05 -1.1245608e-05 -2.7699853 0 538500 -2.7699853 -2.7699853 2.0485628e-05 -3.0249315e-05 3.9944174e-05 5.1762024e-05 -2.7699853 0 538586 -2.7699853 -2.7699853 -7.9562095e-06 2.3905602e-05 -3.2336852e-05 -1.5437379e-05 -2.7699853 0 Loop time of 1.27189 on 1 procs for 575 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 = -2.76998365842 -2.76998525399 -2.76998525399 Force two-norm initial, final = 0.00632479 6.06245e-08 Force max component initial, final = 0.0044153 4.47914e-08 Final line search alpha, max atom move = 1 4.47914e-08 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2078 | 1.2078 | 1.2078 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014873 | 0.014873 | 0.014873 | 0.0 | 1.17 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.04 Other | | 0.04853 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538586 -2.7693229 -2.7693229 2.425843 2.8166394 -2.1907882 6.6516778 -2.7693229 0 538600 -2.7693423 -2.7693423 -1.9799448 -2.6340951 -1.0374606 -2.2682788 -2.7693423 0 538700 -2.7693455 -2.7693455 -0.027881232 -0.10769395 -0.26682163 0.29087188 -2.7693455 0 538800 -2.7693456 -2.7693456 -0.0043485939 -0.028069033 -0.028241868 0.04326512 -2.7693456 0 538900 -2.7693456 -2.7693456 -0.0012294758 -0.011059864 -0.0056049565 0.012976393 -2.7693456 0 539000 -2.7693456 -2.7693456 -0.00010806117 -6.428152e-05 -0.00013596793 -0.00012393406 -2.7693456 0 539100 -2.7693456 -2.7693456 -4.4547894e-05 -7.5057891e-05 -1.2245611e-05 -4.6340179e-05 -2.7693456 0 539165 -2.7693456 -2.7693456 9.2471538e-06 1.8271724e-05 1.3075579e-06 8.1621797e-06 -2.7693456 0 Loop time of 1.97428 on 1 procs for 579 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76932293988 -2.76934560769 -2.76934560769 Force two-norm initial, final = 0.0107701 3.5292e-08 Force max component initial, final = 0.00921225 2.53077e-08 Final line search alpha, max atom move = 1 2.53077e-08 Iterations, force evaluations = 579 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8706 | 1.8706 | 1.8706 | 0.0 | 94.75 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.06 Comm | 0.04199 | 0.04199 | 0.04199 | 0.0 | 2.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.03 Other | | 0.05984 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 539165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539165 -2.7679499 -2.7679499 4.878849 1.6721206 -1.33069 14.295116 -2.7679499 0 539200 -2.7680423 -2.7680423 -0.0087112653 1.0019785 -1.4842436 0.45613126 -2.7680423 0 539300 -2.7680476 -2.7680476 0.16036093 0.31958314 0.053710898 0.10778874 -2.7680476 0 539400 -2.7680477 -2.7680477 -0.04918246 -0.10249278 -0.047647328 0.0025927305 -2.7680477 0 539500 -2.7680477 -2.7680477 -0.005134669 0.003086501 -0.0066969569 -0.011793551 -2.7680477 0 539600 -2.7680477 -2.7680477 0.016693833 0.001704728 0.026901094 0.021475678 -2.7680477 0 539700 -2.7680477 -2.7680477 3.023319e-05 -1.1935051e-05 0.00043729348 -0.00033465886 -2.7680477 0 539800 -2.7680477 -2.7680477 -1.146891e-05 -1.8303046e-05 -2.715612e-05 1.1052436e-05 -2.7680477 0 539806 -2.7680477 -2.7680477 1.791943e-05 9.0301703e-06 1.9164201e-05 2.5563919e-05 -2.7680477 0 Loop time of 1.71912 on 1 procs for 641 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76794990632 -2.76804773154 -2.76804773154 Force two-norm initial, final = 0.020773 5.54634e-08 Force max component initial, final = 0.0198011 3.54072e-08 Final line search alpha, max atom move = 1 3.54072e-08 Iterations, force evaluations = 641 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 94.78 Neigh | 0.003247 | 0.003247 | 0.003247 | 0.0 | 0.19 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 1.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.04 Other | | 0.06848 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 539806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539806 -2.7661207 -2.7661207 6.9772886 1.2595545 -0.53208524 20.204396 -2.7661207 0 539900 -2.7663052 -2.7663052 0.085426592 0.096880358 0.02503517 0.13436425 -2.7663052 0 540000 -2.7663056 -2.7663056 0.01064786 0.02897534 0.01452274 -0.011554501 -2.7663056 0 540100 -2.7663056 -2.7663056 -0.00032602744 -0.00083387004 -0.00087389809 0.00072968581 -2.7663056 0 540161 -2.7663056 -2.7663056 1.9887047e-07 -2.7127686e-06 1.7555866e-06 1.5537934e-06 -2.7663056 0 Loop time of 0.777689 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76612073366 -2.76630559114 -2.76630559114 Force two-norm initial, final = 0.0291078 1.23681e-07 Force max component initial, final = 0.0279949 2.35853e-08 Final line search alpha, max atom move = 0.5 1.17926e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73477 | 0.73477 | 0.73477 | 0.0 | 94.48 Neigh | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 0.31 Comm | 0.0095563 | 0.0095563 | 0.0095563 | 0.0 | 1.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.04 Other | | 0.03057 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 540161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540161 -2.7641378 -2.7641378 8.0800654 0.84162263 0.039535195 23.359038 -2.7641378 0 540200 -2.7643679 -2.7643679 -1.8315948 -1.9395357 0.77281559 -4.3280645 -2.7643679 0 540300 -2.7643749 -2.7643749 -0.10925486 0.14691779 -0.25375916 -0.2209232 -2.7643749 0 540400 -2.764375 -2.764375 -0.0082769575 -0.020848609 0.056607449 -0.060589712 -2.764375 0 540500 -2.764375 -2.764375 -0.0013182389 -0.0031626557 0.012024316 -0.012816377 -2.764375 0 540600 -2.764375 -2.764375 0.00021747068 -0.00027357752 -0.0012794362 0.0022054258 -2.764375 0 540700 -2.764375 -2.764375 -0.0021585898 -0.0013898921 -0.0018093176 -0.0032765597 -2.764375 0 540800 -2.764375 -2.764375 0.00061478216 0.0010691092 0.00078596008 -1.0722768e-05 -2.764375 0 540867 -2.764375 -2.764375 -5.1403988e-07 -1.543257e-06 1.0511289e-06 -1.0499915e-06 -2.764375 0 Loop time of 1.68052 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 = -2.76413775491 -2.76437502671 -2.76437502671 Force two-norm initial, final = 0.0335832 2.02456e-07 Force max component initial, final = 0.0323802 3.3859e-08 Final line search alpha, max atom move = 0.5 1.69295e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.59 | 1.59 | 1.59 | 0.0 | 94.61 Neigh | 0.0041704 | 0.0041704 | 0.0041704 | 0.0 | 0.25 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 1.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.05 Other | | 0.06538 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 540867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540867 -2.7622135 -2.7622135 8.1468968 -0.12782321 0.60721315 23.9613 -2.7622135 0 540900 -2.7624442 -2.7624442 -0.87046721 -0.59659605 -0.55761291 -1.4571927 -2.7624442 0 541000 -2.7624555 -2.7624555 0.86882469 0.84110917 0.84410872 0.92125618 -2.7624555 0 541100 -2.762457 -2.762457 -0.14436055 -0.14318458 -0.14550127 -0.14439581 -2.762457 0 541200 -2.7624571 -2.7624571 0.042847793 0.045089631 0.046338682 0.037115065 -2.7624571 0 541300 -2.7624571 -2.7624571 0.0089963353 0.0058303645 0.013322208 0.0078364332 -2.7624571 0 541400 -2.7624571 -2.7624571 0.0046925301 0.0044641383 0.0059680272 0.0036454249 -2.7624571 0 541500 -2.7624571 -2.7624571 -1.4912344e-05 -9.0463606e-05 -5.3265286e-05 9.8991859e-05 -2.7624571 0 541573 -2.7624571 -2.7624571 1.2295657e-08 -4.0253808e-06 3.5517628e-06 5.10505e-07 -2.7624571 0 Loop time of 2.32669 on 1 procs for 706 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76221346701 -2.7624571333 -2.7624571333 Force two-norm initial, final = 0.0344207 2.6301e-08 Force max component initial, final = 0.0332324 5.58654e-09 Final line search alpha, max atom move = 0.5 2.79327e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2319 | 2.2319 | 2.2319 | 0.0 | 95.93 Neigh | 0.0027368 | 0.0027368 | 0.0027368 | 0.0 | 0.12 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 1.47 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.03 Other | | 0.05694 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 541573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541573 -2.7604608 -2.7604608 7.6473852 -0.35086353 0.45997629 22.833043 -2.7604608 0 541600 -2.7606627 -2.7606627 0.2359252 0.23569931 0.32566337 0.1464129 -2.7606627 0 541700 -2.7606786 -2.7606786 0.041010728 -0.0053948226 0.023028568 0.10539844 -2.7606786 0 541800 -2.7606792 -2.7606792 0.028774518 0.046141106 -0.01094329 0.051125737 -2.7606792 0 541900 -2.7606794 -2.7606794 0.027252584 0.042143403 -0.0064601385 0.046074488 -2.7606794 0 542000 -2.7606794 -2.7606794 0.00086384808 0.00081235886 0.00060563064 0.0011735547 -2.7606794 0 542100 -2.7606794 -2.7606794 -2.5747388e-05 5.3394571e-06 5.9270628e-05 -0.00014185225 -2.7606794 0 542200 -2.7606794 -2.7606794 -2.7131218e-05 -2.3788134e-05 -3.1792539e-05 -2.5812981e-05 -2.7606794 0 542270 -2.7606794 -2.7606794 2.457081e-07 4.2071924e-07 4.9502407e-07 -1.78619e-07 -2.7606794 0 Loop time of 2.13391 on 1 procs for 697 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76046077753 -2.76067938579 -2.76067938579 Force two-norm initial, final = 0.0327839 1.19443e-09 Force max component initial, final = 0.0316849 6.87262e-10 Final line search alpha, max atom move = 1 6.87262e-10 Iterations, force evaluations = 697 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9956 | 1.9956 | 1.9956 | 0.0 | 93.52 Neigh | 0.0031867 | 0.0031867 | 0.0031867 | 0.0 | 0.15 Comm | 0.041753 | 0.041753 | 0.041753 | 0.0 | 1.96 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.03 Other | | 0.09255 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 542270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542270 -2.7601723 -2.7601723 2.2810747 0.70055552 -0.29618601 6.4388547 -2.7601723 0 542300 -2.7601884 -2.7601884 -0.27128531 -0.24740659 -0.15975347 -0.40669587 -2.7601884 0 542400 -2.7601898 -2.7601898 0.18777168 0.46137787 0.12891604 -0.026978873 -2.7601898 0 542500 -2.7601899 -2.7601899 0.0032905473 -0.00092568693 -0.0024141309 0.01321146 -2.7601899 0 542600 -2.7601899 -2.7601899 -0.016704037 -0.028263921 -0.012212429 -0.0096357605 -2.7601899 0 542700 -2.7601899 -2.7601899 -0.0069360694 -0.0052490596 -0.0094040309 -0.0061551178 -2.7601899 0 542800 -2.7601899 -2.7601899 0.00078455452 0.00092198732 0.00017314001 0.0012585362 -2.7601899 0 542900 -2.7601899 -2.7601899 -2.909237e-05 -8.920672e-06 -3.9005308e-05 -3.935113e-05 -2.7601899 0 542966 -2.7601899 -2.7601899 -4.1418874e-05 -4.0048653e-05 -4.8282218e-05 -3.5925752e-05 -2.7601899 0 Loop time of 1.6238 on 1 procs for 696 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76017227835 -2.76018993905 -2.76018993905 Force two-norm initial, final = 0.00926581 1.00532e-07 Force max component initial, final = 0.0089398 6.70478e-08 Final line search alpha, max atom move = 1 6.70478e-08 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5461 | 1.5461 | 1.5461 | 0.0 | 95.21 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 1.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.04 Other | | 0.05783 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 542966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542966 -2.7584439 -2.7584439 6.5086518 -1.3629528 0.21076951 20.678139 -2.7584439 0 543000 -2.758612 -2.758612 -0.19933269 -1.5286411 -1.1056807 2.0363236 -2.758612 0 543100 -2.7586222 -2.7586222 -0.18729723 -0.35914416 -0.098261112 -0.10448641 -2.7586222 0 543200 -2.7586224 -2.7586224 0.10550536 0.091824456 0.10684806 0.11784357 -2.7586224 0 543300 -2.7586225 -2.7586225 -0.02420392 0.0028632357 -0.044913075 -0.03056192 -2.7586225 0 543400 -2.7586225 -2.7586225 -0.0021685716 -0.014698144 -0.002139345 0.010331775 -2.7586225 0 543500 -2.7586225 -2.7586225 -0.004146499 -0.01165858 -0.0119959 0.011214984 -2.7586225 0 543600 -2.7586225 -2.7586225 -0.0041906572 -0.0026412295 -0.0074857399 -0.0024450021 -2.7586225 0 543700 -2.7586225 -2.7586225 -0.00020654302 -0.00028628841 -0.0033694072 0.0030360666 -2.7586225 0 543800 -2.7586225 -2.7586225 0.00048454831 -0.00088480029 0.0016289105 0.00070953468 -2.7586225 0 543900 -2.7586225 -2.7586225 -0.00025041641 -0.00040080978 -2.9506051e-05 -0.00032093342 -2.7586225 0 543919 -2.7586225 -2.7586225 3.9797921e-05 5.3924269e-05 -3.019073e-05 9.5660223e-05 -2.7586225 0 Loop time of 2.67584 on 1 procs for 953 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75844392669 -2.75862250515 -2.75862250515 Force two-norm initial, final = 0.0297298 1.64192e-07 Force max component initial, final = 0.0287148 1.32835e-07 Final line search alpha, max atom move = 1 1.32835e-07 Iterations, force evaluations = 953 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.518 | 2.518 | 2.518 | 0.0 | 94.10 Neigh | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 0.10 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 0.96 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.04 Other | | 0.1283 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 543919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543919 -2.7571449 -2.7571449 5.7326765 -1.1230027 0.32403318 17.996999 -2.7571449 0 544000 -2.7572763 -2.7572763 0.49736683 -0.49928428 0.35633717 1.6350476 -2.7572763 0 544100 -2.7572804 -2.7572804 0.16931961 0.040072419 0.15621392 0.3116725 -2.7572804 0 544200 -2.7572806 -2.7572806 0.071990094 0.074580249 0.06524101 0.076149023 -2.7572806 0 544300 -2.7572806 -2.7572806 0.016501268 0.010944242 0.023697914 0.014861649 -2.7572806 0 544400 -2.7572807 -2.7572807 -0.00070041989 -0.016151615 0.0043189703 0.0097313851 -2.7572807 0 544500 -2.7572807 -2.7572807 -0.0031574927 -0.0021931039 -0.0038899938 -0.0033893803 -2.7572807 0 544600 -2.7572807 -2.7572807 9.1711626e-05 0.00051018197 -0.00010430114 -0.00013074595 -2.7572807 0 544640 -2.7572807 -2.7572807 7.9507357e-06 -9.6982798e-06 3.0823197e-05 2.7272899e-06 -2.7572807 0 Loop time of 2.03302 on 1 procs for 721 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75714485324 -2.75728066605 -2.75728066605 Force two-norm initial, final = 0.0258637 7.26047e-08 Force max component initial, final = 0.0250036 4.284e-08 Final line search alpha, max atom move = 0.5 2.142e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9156 | 1.9156 | 1.9156 | 0.0 | 94.22 Neigh | 0.0027509 | 0.0027509 | 0.0027509 | 0.0 | 0.14 Comm | 0.036393 | 0.036393 | 0.036393 | 0.0 | 1.79 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.04 Other | | 0.07745 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 544640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544640 -2.7560736 -2.7560736 4.3963446 -1.4118737 0.066931598 14.533976 -2.7560736 0 544700 -2.7561609 -2.7561609 -0.89198599 -1.2262469 -1.0425603 -0.40715077 -2.7561609 0 544800 -2.7561657 -2.7561657 -0.036817884 0.055871121 0.029449669 -0.19577444 -2.7561657 0 544900 -2.756166 -2.756166 0.0047846393 0.019557215 0.011682861 -0.016886158 -2.756166 0 545000 -2.756166 -2.756166 -0.0066936185 0.00606439 -0.0084675336 -0.017677712 -2.756166 0 545100 -2.756166 -2.756166 -0.0005809963 -0.0010212305 0.00035364743 -0.0010754058 -2.756166 0 545172 -2.756166 -2.756166 5.8655238e-06 5.2803201e-07 1.5213216e-05 1.8553237e-06 -2.756166 0 Loop time of 1.46213 on 1 procs for 532 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75607356676 -2.75616598124 -2.75616598124 Force two-norm initial, final = 0.0209675 2.98694e-08 Force max component initial, final = 0.0202012 2.1152e-08 Final line search alpha, max atom move = 1 2.1152e-08 Iterations, force evaluations = 532 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 94.37 Neigh | 0.0032072 | 0.0032072 | 0.0032072 | 0.0 | 0.22 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 1.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.06332 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 545172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545172 -2.7552151 -2.7552151 3.7992734 -0.98644958 0.23470199 12.149568 -2.7552151 0 545200 -2.7552727 -2.7552727 -0.10397498 0.59122383 0.36334032 -1.2664891 -2.7552727 0 545300 -2.7552777 -2.7552777 -0.11054789 0.094118812 0.057525345 -0.48328782 -2.7552777 0 545400 -2.7552782 -2.7552782 -0.015822372 -0.010628896 -0.00012749717 -0.036710724 -2.7552782 0 545500 -2.7552782 -2.7552782 -0.013481776 -0.0050078541 -0.013086763 -0.022350712 -2.7552782 0 545600 -2.7552782 -2.7552782 0.0014992601 0.0021873096 0.0018250365 0.0004854344 -2.7552782 0 545700 -2.7552782 -2.7552782 3.4994143e-05 2.7125079e-05 2.3880176e-05 5.3977174e-05 -2.7552782 0 545800 -2.7552782 -2.7552782 -1.1926837e-06 -6.9931949e-06 -1.9459258e-06 5.3610694e-06 -2.7552782 0 545878 -2.7552782 -2.7552782 -3.3059129e-11 -1.6909014e-10 1.3997785e-09 -1.3298657e-09 -2.7552782 0 Loop time of 1.72786 on 1 procs for 706 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75521506098 -2.75527820421 -2.75527820421 Force two-norm initial, final = 0.0174765 4.23907e-11 Force max component initial, final = 0.016893 1.02685e-11 Final line search alpha, max atom move = 0.5 5.13426e-12 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6442 | 1.6442 | 1.6442 | 0.0 | 95.16 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.09 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 1.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.04 Other | | 0.0619 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545878 -2.7545643 -2.7545643 2.8821704 -0.80572603 0.18040551 9.2718317 -2.7545643 0 545900 -2.7545971 -2.7545971 0.6086838 0.51248642 0.5507711 0.76279388 -2.7545971 0 546000 -2.7546012 -2.7546012 -0.27941994 -0.39468481 -0.16053236 -0.28304265 -2.7546012 0 546100 -2.7546016 -2.7546016 0.074031456 0.085588591 0.089604608 0.046901169 -2.7546016 0 546200 -2.7546016 -2.7546016 -0.017559235 -0.011074048 -0.034896821 -0.0067068359 -2.7546016 0 546300 -2.7546016 -2.7546016 0.0010313452 -0.0050994184 0.0059733533 0.0022201008 -2.7546016 0 546400 -2.7546016 -2.7546016 2.1324217e-05 0.00014267032 -0.00012782122 4.9123558e-05 -2.7546016 0 546500 -2.7546016 -2.7546016 1.8240982e-06 1.4684833e-06 2.0803375e-06 1.9234738e-06 -2.7546016 0 546600 -2.7546016 -2.7546016 1.8436794e-07 1.0642553e-07 1.0797628e-07 3.3870202e-07 -2.7546016 0 546700 -2.7546016 -2.7546016 -5.3239734e-09 -1.3239463e-08 -6.0034299e-09 3.2709725e-09 -2.7546016 0 546735 -2.7546016 -2.7546016 -2.778944e-09 8.8076789e-10 -4.9662516e-09 -4.2513484e-09 -2.7546016 0 Loop time of 2.17132 on 1 procs for 857 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75456434112 -2.7546016303 -2.7546016303 Force two-norm initial, final = 0.0133412 9.79638e-12 Force max component initial, final = 0.0128957 6.9088e-12 Final line search alpha, max atom move = 1 6.9088e-12 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0641 | 2.0641 | 2.0641 | 0.0 | 95.06 Neigh | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.09 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 1.09 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.04 Other | | 0.08046 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546735 -2.754109 -2.754109 2.0066683 -0.58635143 0.12358779 6.4827686 -2.754109 0 546800 -2.754127 -2.754127 0.081317657 -0.28840468 0.33840757 0.19395009 -2.754127 0 546900 -2.7541275 -2.7541275 0.011107342 0.015894084 0.010521022 0.0069069199 -2.7541275 0 547000 -2.7541275 -2.7541275 0.011645657 0.0094208462 0.0095139167 0.016002209 -2.7541275 0 547090 -2.7541275 -2.7541275 1.7869297e-07 2.4396893e-07 1.750121e-09 2.9035986e-07 -2.7541275 0 Loop time of 1.37709 on 1 procs for 355 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75410895706 -2.75412747016 -2.75412747016 Force two-norm initial, final = 0.00932987 4.77362e-08 Force max component initial, final = 0.00901871 8.83906e-09 Final line search alpha, max atom move = 0.5 4.41953e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.293 | 1.293 | 1.293 | 0.0 | 93.89 Neigh | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.08 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 0.73 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.03 Other | | 0.0725 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 547090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547090 -2.7538423 -2.7538423 1.1695075 -0.34608714 0.066689308 3.7879202 -2.7538423 0 547100 -2.7538474 -2.7538474 -0.0015370027 0.051023948 0.0021730906 -0.057808047 -2.7538474 0 547200 -2.7538488 -2.7538488 -0.028886255 -0.013166516 -0.047737016 -0.025755233 -2.7538488 0 547300 -2.7538488 -2.7538488 -0.002163493 -0.0019188237 0.0001115288 -0.0046831841 -2.7538488 0 547400 -2.7538488 -2.7538488 -4.9482999e-07 -3.7463012e-06 -3.6303604e-06 5.8921717e-06 -2.7538488 0 547443 -2.7538488 -2.7538488 6.0499958e-07 1.2158009e-06 -1.8773225e-07 7.8693013e-07 -2.7538488 0 Loop time of 0.996119 on 1 procs for 353 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7538423357 -2.75384876214 -2.75384876214 Force two-norm initial, final = 0.0054515 5.73184e-09 Force max component initial, final = 0.00527059 1.69187e-09 Final line search alpha, max atom move = 0.5 8.45937e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93465 | 0.93465 | 0.93465 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010564 | 0.010564 | 0.010564 | 0.0 | 1.06 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.04 Other | | 0.05041 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547443 -2.7537605 -2.7537605 0.36432588 -0.098674677 0.010796475 1.1808559 -2.7537605 0 547500 -2.7537611 -2.7537611 -0.064904297 -0.090185163 -0.051875281 -0.052652448 -2.7537611 0 547600 -2.7537611 -2.7537611 0.031295677 0.020076833 0.021563293 0.052246905 -2.7537611 0 547700 -2.7537611 -2.7537611 -0.0024213024 0.0060139196 -0.0047349571 -0.0085428695 -2.7537611 0 547800 -2.7537611 -2.7537611 -0.0017950662 -0.0012392902 -0.00019705898 -0.0039488495 -2.7537611 0 547900 -2.7537611 -2.7537611 -0.00020609114 -0.00030855166 -0.00046824279 0.00015852103 -2.7537611 0 548000 -2.7537611 -2.7537611 -8.9218051e-07 -6.4687596e-07 -7.0023965e-08 -1.9596416e-06 -2.7537611 0 548100 -2.7537611 -2.7537611 -3.0114281e-09 -2.8386024e-09 -5.1256068e-09 -1.0700752e-09 -2.7537611 0 548145 -2.7537611 -2.7537611 3.4211359e-10 2.0942668e-10 8.177982e-10 -8.841061e-13 -2.7537611 0 Loop time of 2.61116 on 1 procs for 702 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75376049611 -2.75376113231 -2.75376113231 Force two-norm initial, final = 0.00169823 1.32515e-12 Force max component initial, final = 0.00164324 1.13805e-12 Final line search alpha, max atom move = 1 1.13805e-12 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4802 | 2.4802 | 2.4802 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 0.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.03 Other | | 0.1108 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 548145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548145 -2.7538623 -2.7538623 -0.41642582 0.14471196 -0.043681888 -1.3503075 -2.7538623 0 548200 -2.7538631 -2.7538631 -0.13881524 -0.23496194 -0.070181519 -0.11130225 -2.7538631 0 548300 -2.7538631 -2.7538631 -0.0018371533 0.0030006061 0.0085738824 -0.017085949 -2.7538631 0 548400 -2.7538631 -2.7538631 0.0013139158 0.0020499376 0.00029299312 0.0015988166 -2.7538631 0 548498 -2.7538631 -2.7538631 6.6152008e-06 3.3101611e-05 7.8530532e-05 -9.178654e-05 -2.7538631 0 Loop time of 1.39116 on 1 procs for 353 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75386229091 -2.75386313587 -2.75386313587 Force two-norm initial, final = 0.0019466 2.43251e-07 Force max component initial, final = 0.0018791 1.27731e-07 Final line search alpha, max atom move = 0.5 6.38654e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3125 | 1.3125 | 1.3125 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046421 | 0.046421 | 0.046421 | 0.0 | 3.34 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.03 Other | | 0.03177 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548498 -2.7541495 -2.7541495 -1.1803154 0.37429411 -0.096466614 -3.8187737 -2.7541495 0 548500 -2.7541499 -2.7541499 -0.37637212 -0.59509026 -0.56591933 0.031893233 -2.7541499 0 548600 -2.7541562 -2.7541562 -0.037952402 0.16738152 -0.10631645 -0.17492227 -2.7541562 0 548700 -2.7541563 -2.7541563 0.0083787068 0.028029307 -0.030438194 0.027545008 -2.7541563 0 548800 -2.7541563 -2.7541563 -0.0024979723 0.0056960565 -0.0057228877 -0.0074670858 -2.7541563 0 548900 -2.7541563 -2.7541563 -0.002531759 -0.0034091862 0.0019683148 -0.0061544055 -2.7541563 0 549000 -2.7541563 -2.7541563 -0.00083340849 -0.00044250171 0.00030156123 -0.002359285 -2.7541563 0 549072 -2.7541563 -2.7541563 -0.00030623017 -0.00042895345 0.00018150773 -0.00067124478 -2.7541563 0 Loop time of 1.28869 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 = -2.75414945525 -2.75415634853 -2.75415634853 Force two-norm initial, final = 0.0054996 1.40655e-06 Force max component initial, final = 0.00531404 9.34073e-07 Final line search alpha, max atom move = 1 9.34073e-07 Iterations, force evaluations = 574 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015939 | 0.015939 | 0.015939 | 0.0 | 1.24 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.05218 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 549072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549072 -2.7546265 -2.7546265 -1.9345015 0.58006061 -0.14723796 -6.2363273 -2.7546265 0 549100 -2.7546439 -2.7546439 0.18803254 0.68389872 0.035760501 -0.1555616 -2.7546439 0 549200 -2.7546452 -2.7546452 0.00068813601 0.0052581284 -0.0018726787 -0.0013210417 -2.7546452 0 549300 -2.7546453 -2.7546453 0.00066439815 0.0012289657 0.0033469398 -0.0025827111 -2.7546453 0 549400 -2.7546453 -2.7546453 1.8578293e-06 -6.7726853e-06 2.2114116e-06 1.0134761e-05 -2.7546453 0 549427 -2.7546453 -2.7546453 1.9888819e-11 9.1323159e-09 -1.5484442e-09 -7.5242052e-09 -2.7546453 0 Loop time of 0.821384 on 1 procs for 355 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75462651703 -2.75464525611 -2.75464525611 Force two-norm initial, final = 0.00897728 2.4222e-09 Force max component initial, final = 0.00867727 5.02152e-10 Final line search alpha, max atom move = 0.5 2.51076e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76393 | 0.76393 | 0.76393 | 0.0 | 93.00 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.10 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 3.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.04 Other | | 0.03088 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 549427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549427 -2.7553004 -2.7553004 -2.6830849 0.75319935 -0.19533986 -8.6071142 -2.7553004 0 549500 -2.7553362 -2.7553362 -0.50351245 -0.88983638 -0.15473474 -0.46596624 -2.7553362 0 549600 -2.7553369 -2.7553369 -0.047874501 -0.044570274 -0.033930603 -0.065122627 -2.7553369 0 549700 -2.7553369 -2.7553369 -0.0005481203 0.00058541651 -0.0012308388 -0.00099893855 -2.7553369 0 549786 -2.7553369 -2.7553369 -1.2192862e-06 1.8346156e-06 -1.2350409e-05 6.8579345e-06 -2.7553369 0 Loop time of 0.910332 on 1 procs for 359 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75530042401 -2.75533688588 -2.75533688588 Force two-norm initial, final = 0.0123851 1.21789e-07 Force max component initial, final = 0.0119739 2.33156e-08 Final line search alpha, max atom move = 0.5 1.16578e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86575 | 0.86575 | 0.86575 | 0.0 | 95.10 Neigh | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.11 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 1.12 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.04 Other | | 0.03298 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 549786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549786 -2.7561799 -2.7561799 -3.4292878 0.88060097 -0.23824576 -10.930218 -2.7561799 0 549800 -2.7562319 -2.7562319 -1.4384014 -3.6838898 -0.70386462 0.072550181 -2.7562319 0 549900 -2.7562399 -2.7562399 0.087734727 0.1018098 0.14549721 0.015897173 -2.7562399 0 550000 -2.75624 -2.75624 -0.0066235496 -0.006433179 -0.00021621032 -0.01322126 -2.75624 0 550100 -2.75624 -2.75624 -0.0014972714 -0.0011097405 0.0028745053 -0.0062565791 -2.75624 0 550185 -2.75624 -2.75624 2.254631e-05 -5.8319505e-05 5.2290591e-05 7.3667844e-05 -2.75624 0 Loop time of 0.916621 on 1 procs for 399 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 = -2.75617993375 -2.75624000124 -2.75624000124 Force two-norm initial, final = 0.0157208 2.98121e-07 Force max component initial, final = 0.015202 1.02459e-07 Final line search alpha, max atom move = 0.5 5.12293e-08 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86852 | 0.86852 | 0.86852 | 0.0 | 94.75 Neigh | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.13 Comm | 0.01111 | 0.01111 | 0.01111 | 0.0 | 1.21 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.03535 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550185 -2.7572838 -2.7572838 -3.8294737 1.3979178 -0.20646499 -12.679874 -2.7572838 0 550200 -2.7573539 -2.7573539 -0.69371863 -0.65302304 -1.2105536 -0.21757928 -2.7573539 0 550300 -2.7573688 -2.7573688 0.076708642 -0.080148693 -0.089616251 0.39989087 -2.7573688 0 550400 -2.7573695 -2.7573695 0.0049227344 -0.070218328 -0.012581588 0.09756812 -2.7573695 0 550500 -2.7573696 -2.7573696 -0.0016565809 -0.00868578 -0.020299561 0.024015599 -2.7573696 0 550600 -2.7573696 -2.7573696 -0.0018397525 0.01617135 -0.028556568 0.0068659599 -2.7573696 0 550700 -2.7573696 -2.7573696 -1.2809796e-05 -0.0001580562 7.8695323e-05 4.0931484e-05 -2.7573696 0 550719 -2.7573696 -2.7573696 -1.2720646e-05 4.3974148e-05 -4.7547599e-05 -3.4588485e-05 -2.7573696 0 Loop time of 1.2144 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75728377725 -2.75736959668 -2.75736959668 Force two-norm initial, final = 0.0183186 1.52514e-07 Force max component initial, final = 0.0176299 6.60886e-08 Final line search alpha, max atom move = 1 6.60886e-08 Iterations, force evaluations = 534 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 94.66 Neigh | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 1.23 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.04845 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550719 -2.7586052 -2.7586052 -4.8987282 0.91905472 -0.2937603 -15.321479 -2.7586052 0 550800 -2.7587283 -2.7587283 0.044953964 0.1230431 0.10880898 -0.096990186 -2.7587283 0 550900 -2.7587287 -2.7587287 -0.00030861966 -0.0004897485 0.016773816 -0.017209926 -2.7587287 0 551000 -2.7587287 -2.7587287 -0.002217117 0.0032945474 -0.0068069094 -0.0031389891 -2.7587287 0 551083 -2.7587287 -2.7587287 6.2801442e-05 0.00042647691 -0.00020522001 -3.2852573e-05 -2.7587287 0 Loop time of 0.976572 on 1 procs for 364 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75860523054 -2.75872871285 -2.75872871285 Force two-norm initial, final = 0.0220115 7.45546e-07 Force max component initial, final = 0.0212951 5.92458e-07 Final line search alpha, max atom move = 1 5.92458e-07 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93068 | 0.93068 | 0.93068 | 0.0 | 95.30 Neigh | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.12 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 1.06 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.04 Other | | 0.03387 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 551083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551083 -2.7601532 -2.7601532 -5.403764 1.1495785 -0.17476456 -17.186106 -2.7601532 0 551100 -2.7602822 -2.7602822 -3.0421279 -3.4440202 -6.1888871 0.50652373 -2.7602822 0 551200 -2.7603077 -2.7603077 0.12689469 -0.3879406 -0.22679658 0.99542124 -2.7603077 0 551300 -2.7603134 -2.7603134 0.19122662 0.25190733 -0.061946365 0.3837189 -2.7603134 0 551400 -2.7603143 -2.7603143 0.10655595 0.16921047 0.16578175 -0.015324371 -2.7603143 0 551500 -2.7603147 -2.7603147 0.019988389 -0.017681096 0.041337102 0.036309161 -2.7603147 0 551600 -2.7603147 -2.7603147 0.003974476 0.013530806 0.026629129 -0.028236507 -2.7603147 0 551700 -2.7603147 -2.7603147 -0.00067013925 -0.00084848191 -0.00056798349 -0.00059395234 -2.7603147 0 551789 -2.7603147 -2.7603147 -1.3344067e-07 -1.4903246e-07 -2.2740435e-07 -2.3885216e-08 -2.7603147 0 Loop time of 1.71837 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76015317533 -2.7603147255 -2.7603147255 Force two-norm initial, final = 0.0247041 2.27158e-08 Force max component initial, final = 0.0238762 5.66397e-09 Final line search alpha, max atom move = 0.5 2.83199e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.634 | 1.634 | 1.634 | 0.0 | 95.09 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.10 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 1.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.04 Other | | 0.06319 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551789 -2.7619398 -2.7619398 -5.8658536 1.0420205 -0.21153541 -18.428046 -2.7619398 0 551800 -2.7620895 -2.7620895 1.0246813 0.85903908 -2.0660844 4.2810894 -2.7620895 0 551900 -2.7621313 -2.7621313 0.11582923 -0.28578302 0.21513184 0.41813887 -2.7621313 0 552000 -2.7621324 -2.7621324 0.016830496 0.13284848 -0.034575965 -0.047781029 -2.7621324 0 552100 -2.7621324 -2.7621324 -0.029000913 -0.054798382 -0.01430952 -0.017894836 -2.7621324 0 552200 -2.7621324 -2.7621324 -0.0027237338 0.0003715759 -0.0067208825 -0.0018218947 -2.7621324 0 552300 -2.7621324 -2.7621324 0.0025897122 -0.00089178714 0.0052515393 0.0034093845 -2.7621324 0 552400 -2.7621324 -2.7621324 0.0020625384 0.0025876055 0.0046634976 -0.0010634877 -2.7621324 0 552498 -2.7621324 -2.7621324 3.0077875e-05 8.15086e-05 -3.3555959e-05 4.2280984e-05 -2.7621324 0 Loop time of 1.50656 on 1 procs for 709 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76193982931 -2.76213243325 -2.76213243325 Force two-norm initial, final = 0.0265134 1.65211e-07 Force max component initial, final = 0.0255886 1.1311e-07 Final line search alpha, max atom move = 0.5 5.6555e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 93.72 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.12 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 1.22 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.07362 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552498 -2.7639002 -2.7639002 -6.9978297 -0.41993481 -0.16475065 -20.408804 -2.7639002 0 552500 -2.7639117 -2.7639117 -2.6025365 -3.8401723 -3.9285047 -0.038932583 -2.7639117 0 552600 -2.7641231 -2.7641231 0.63371065 -0.18937311 1.0435835 1.0469216 -2.7641231 0 552700 -2.7641276 -2.7641276 -0.10391986 -0.13153773 -0.1631272 -0.017094667 -2.7641276 0 552800 -2.764128 -2.764128 -0.024738342 -0.11831249 0.015551179 0.028546284 -2.764128 0 552900 -2.7641281 -2.7641281 0.0034802578 0.002414281 0.0037690781 0.0042574143 -2.7641281 0 553000 -2.7641281 -2.7641281 -0.00086490936 0.00034268905 -0.0010512528 -0.0018861643 -2.7641281 0 553100 -2.7641281 -2.7641281 1.4748482e-05 9.0527383e-06 -6.2611744e-06 4.1453883e-05 -2.7641281 0 553111 -2.7641281 -2.7641281 -5.8456789e-07 -4.3723538e-06 4.5439249e-06 -1.9252747e-06 -2.7641281 0 Loop time of 1.44242 on 1 procs for 613 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76390022879 -2.7641280645 -2.7641280645 Force two-norm initial, final = 0.0292616 1.00603e-08 Force max component initial, final = 0.0283241 6.30291e-09 Final line search alpha, max atom move = 0.5 3.15146e-09 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3553 | 1.3553 | 1.3553 | 0.0 | 93.96 Neigh | 0.0024476 | 0.0024476 | 0.0024476 | 0.0 | 0.17 Comm | 0.03224 | 0.03224 | 0.03224 | 0.0 | 2.24 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.04 Other | | 0.05173 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 553111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553111 -2.7659635 -2.7659635 -7.1267523 -1.1392561 -0.18370258 -20.057298 -2.7659635 0 553200 -2.7661913 -2.7661913 -0.17687903 0.27550448 0.052083489 -0.85822504 -2.7661913 0 553300 -2.7661919 -2.7661919 0.092156918 0.14451126 0.0013829611 0.13057653 -2.7661919 0 553400 -2.7661919 -2.7661919 -0.028136186 -0.046178743 -0.0049320306 -0.033297786 -2.7661919 0 553500 -2.7661919 -2.7661919 2.7612672e-05 -4.4337724e-05 -0.00038781554 0.00051499128 -2.7661919 0 553600 -2.7661919 -2.7661919 0.0008561967 0.00073569872 0.00092050699 0.00091238438 -2.7661919 0 553700 -2.7661919 -2.7661919 1.1920304e-05 1.5581312e-05 2.9504549e-05 -9.32495e-06 -2.7661919 0 553757 -2.7661919 -2.7661919 -1.0168009e-06 -7.8894474e-07 5.8779221e-07 -2.8492501e-06 -2.7661919 0 Loop time of 1.83956 on 1 procs for 646 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76596350141 -2.76619194945 -2.76619194945 Force two-norm initial, final = 0.0288416 4.27321e-09 Force max component initial, final = 0.0278202 3.95221e-09 Final line search alpha, max atom move = 1 3.95221e-09 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.742 | 1.742 | 1.742 | 0.0 | 94.69 Neigh | 0.0037045 | 0.0037045 | 0.0037045 | 0.0 | 0.20 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 1.00 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.06 Other | | 0.07427 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553757 -2.767931 -2.767931 -6.1619214 -0.90736249 0.67277641 -18.251178 -2.767931 0 553800 -2.7681171 -2.7681171 0.03721927 -0.14831579 -0.081886285 0.34185988 -2.7681171 0 553900 -2.768122 -2.768122 -0.33768991 -0.44103731 -0.44953441 -0.12249801 -2.768122 0 554000 -2.7681223 -2.7681223 -0.025111813 0.0067252597 0.013954187 -0.096014887 -2.7681223 0 554100 -2.7681223 -2.7681223 0.010347485 0.010188978 0.012156989 0.0086964878 -2.7681223 0 554200 -2.7681223 -2.7681223 -0.00011605527 0.00094810206 -0.0018034246 0.00050715673 -2.7681223 0 554300 -2.7681223 -2.7681223 0.00034083638 0.00025966052 0.00064710023 0.00011574838 -2.7681223 0 554385 -2.7681223 -2.7681223 2.6281035e-06 4.7637265e-06 4.8936441e-06 -1.7730601e-06 -2.7681223 0 Loop time of 2.84705 on 1 procs for 628 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76793100371 -2.76812233019 -2.76812233019 Force two-norm initial, final = 0.0262646 1.09992e-08 Force max component initial, final = 0.0253007 6.78059e-09 Final line search alpha, max atom move = 1 6.78059e-09 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6645 | 2.6645 | 2.6645 | 0.0 | 93.59 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.06 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.82 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.016372 | 0.016372 | 0.016372 | 0.0 | 0.58 Other | | 0.141 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554385 -2.7695518 -2.7695518 -4.9791476 -1.7723246 1.3545243 -14.519643 -2.7695518 0 554400 -2.7696546 -2.7696546 0.7426216 0.71377011 0.57108917 0.94300552 -2.7696546 0 554500 -2.7696716 -2.7696716 0.092728647 0.10115055 0.12411868 0.05291672 -2.7696716 0 554600 -2.7696718 -2.7696718 -0.052129298 -0.050189369 -0.074117536 -0.032080988 -2.7696718 0 554700 -2.7696718 -2.7696718 0.010648062 0.013944761 0.015956157 0.0020432672 -2.7696718 0 554800 -2.7696718 -2.7696718 -0.00056868461 0.0094419052 -0.0018483134 -0.0092996457 -2.7696718 0 554900 -2.7696718 -2.7696718 -0.00077374764 -0.00029418347 -0.00082891354 -0.0011981459 -2.7696718 0 555000 -2.7696718 -2.7696718 -9.4880661e-05 -6.6784401e-05 -0.0001702323 -4.7625281e-05 -2.7696718 0 555091 -2.7696718 -2.7696718 -5.4741243e-08 1.4350531e-08 -7.1029172e-08 -1.0754509e-07 -2.7696718 0 Loop time of 2.10679 on 1 procs for 706 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7695517621 -2.76967179604 -2.76967179604 Force two-norm initial, final = 0.0210966 1.34235e-08 Force max component initial, final = 0.0201181 2.87625e-09 Final line search alpha, max atom move = 0.5 1.43813e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9928 | 1.9928 | 1.9928 | 0.0 | 94.59 Neigh | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.06 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 0.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.04 Other | | 0.09135 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555091 -2.770544 -2.770544 -3.1438192 -2.9611012 2.1698696 -8.6402258 -2.770544 0 555100 -2.7705729 -2.7705729 -2.1338019 -1.0652531 -1.7394113 -3.5967412 -2.7705729 0 555200 -2.7705871 -2.7705871 -0.60535679 -0.9102472 -0.31639894 -0.58942423 -2.7705871 0 555300 -2.7705884 -2.7705884 -0.02433703 -0.090961805 -0.052112923 0.070063639 -2.7705884 0 555400 -2.7705885 -2.7705885 0.026725245 0.035872642 -0.0042562639 0.048559356 -2.7705885 0 555500 -2.7705885 -2.7705885 0.0026393942 -0.0035618686 0.0094626355 0.0020174157 -2.7705885 0 555600 -2.7705885 -2.7705885 -0.0010600379 -0.00067832294 1.0829661e-05 -0.0025126204 -2.7705885 0 555700 -2.7705885 -2.7705885 4.6616154e-06 2.6772455e-05 -5.4067329e-05 4.127972e-05 -2.7705885 0 555795 -2.7705885 -2.7705885 -3.6035491e-06 -2.089572e-06 -6.015618e-06 -2.7054573e-06 -2.7705885 0 Loop time of 2.22951 on 1 procs for 704 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77054399497 -2.77058851679 -2.77058851679 Force two-norm initial, final = 0.0134245 1.72291e-08 Force max component initial, final = 0.0119674 8.32914e-09 Final line search alpha, max atom move = 0.5 4.16457e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1191 | 2.1191 | 2.1191 | 0.0 | 95.05 Neigh | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.05 Comm | 0.020046 | 0.020046 | 0.020046 | 0.0 | 0.90 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.03 Other | | 0.0883 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 555795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555795 -2.7707454 -2.7707454 -0.60046828 -3.5222174 3.0941777 -1.3733652 -2.7707454 0 555800 -2.7707467 -2.7707467 -0.2010727 -0.78394362 0.10914489 0.071580627 -2.7707467 0 555900 -2.7707471 -2.7707471 -0.0028006104 0.0058867051 -0.017318418 0.0030298813 -2.7707471 0 556000 -2.7707471 -2.7707471 -0.00026974168 -0.00042815201 -0.0013277764 0.00094670338 -2.7707471 0 556100 -2.7707471 -2.7707471 -6.5175476e-07 -6.9519602e-06 2.8515897e-06 2.1451063e-06 -2.7707471 0 556200 -2.7707471 -2.7707471 2.1071576e-07 -4.3673087e-07 -1.2727634e-08 1.0816058e-06 -2.7707471 0 556300 -2.7707471 -2.7707471 8.7031002e-07 1.0970425e-06 -3.0299845e-07 1.816886e-06 -2.7707471 0 556303 -2.7707471 -2.7707471 -1.0461322e-07 -1.1033638e-07 -3.8710683e-07 1.8360356e-07 -2.7707471 0 Loop time of 2.07054 on 1 procs for 508 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77074540363 -2.7707470666 -2.7707470666 Force two-norm initial, final = 0.00678564 7.18906e-10 Force max component initial, final = 0.00487736 5.35942e-10 Final line search alpha, max atom move = 1 5.35942e-10 Iterations, force evaluations = 508 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.995 | 1.995 | 1.995 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 0.68 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.03 Other | | 0.06074 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 556303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556303 -2.7702068 -2.7702068 1.8703394 -3.7191358 3.7693066 5.5608475 -2.7702068 0 556400 -2.7702231 -2.7702231 -0.098095247 -0.080318414 -0.22493951 0.010972182 -2.7702231 0 556500 -2.7702235 -2.7702235 0.0030839172 -0.0047362124 0.0032302515 0.010757712 -2.7702235 0 556600 -2.7702235 -2.7702235 0.0057929614 0.0099872228 0.0044811176 0.0029105437 -2.7702235 0 556700 -2.7702235 -2.7702235 -3.9388037e-05 4.7778425e-06 0.00010542053 -0.00022836248 -2.7702235 0 556800 -2.7702235 -2.7702235 -9.9309646e-05 -4.8898032e-05 -0.00044180974 0.00019277883 -2.7702235 0 556900 -2.7702235 -2.7702235 2.3360317e-05 1.6705165e-05 6.0251737e-05 -6.8759504e-06 -2.7702235 0 556989 -2.7702235 -2.7702235 -1.5879164e-07 -1.2788561e-07 -2.7025194e-07 -7.8237355e-08 -2.7702235 0 Loop time of 2.3718 on 1 procs for 686 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77020677226 -2.77022346437 -2.77022346437 Force two-norm initial, final = 0.010852 4.55187e-10 Force max component initial, final = 0.00770005 3.742e-10 Final line search alpha, max atom move = 1 3.742e-10 Iterations, force evaluations = 686 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2246 | 2.2246 | 2.2246 | 0.0 | 93.80 Neigh | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.03 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 0.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.126 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556989 -2.7691871 -2.7691871 3.8301698 -3.1355261 4.0354783 10.590557 -2.7691871 0 557000 -2.7692327 -2.7692327 1.4901403 -2.4717774 4.0085266 2.9336718 -2.7692327 0 557100 -2.7692449 -2.7692449 0.19373057 0.6994957 0.32433284 -0.44263683 -2.7692449 0 557200 -2.7692466 -2.7692466 -0.037271267 -0.21253232 0.084352234 0.016366286 -2.7692466 0 557300 -2.7692467 -2.7692467 0.0025870021 0.04191669 0.010459308 -0.044614991 -2.7692467 0 557400 -2.7692467 -2.7692467 0.0039844846 0.0041052273 0.0053156114 0.0025326153 -2.7692467 0 557500 -2.7692467 -2.7692467 0.00032376648 0.00035937134 -0.00056500869 0.0011769368 -2.7692467 0 557585 -2.7692467 -2.7692467 1.9551185e-05 9.71872e-06 -1.988032e-06 5.0922866e-05 -2.7692467 0 Loop time of 2.24246 on 1 procs for 596 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7691870636 -2.7692467322 -2.7692467322 Force two-norm initial, final = 0.0167961 7.52979e-08 Force max component initial, final = 0.0146664 7.05159e-08 Final line search alpha, max atom move = 1 7.05159e-08 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1264 | 2.1264 | 2.1264 | 0.0 | 94.82 Neigh | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.10 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 0.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.03 Other | | 0.09673 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557585 -2.7679872 -2.7679872 4.5034392 -3.2850818 3.8741152 12.921284 -2.7679872 0 557600 -2.7680567 -2.7680567 1.3476844 0.46242104 5.6532052 -2.0725731 -2.7680567 0 557700 -2.768067 -2.768067 0.093934755 0.1575616 0.16951496 -0.045272291 -2.768067 0 557800 -2.7680671 -2.7680671 0.010898184 0.00057641532 0.015773096 0.016345041 -2.7680671 0 557900 -2.7680671 -2.7680671 0.00082060155 0.0022342971 -0.00012288976 0.00035039733 -2.7680671 0 558000 -2.7680671 -2.7680671 -0.00016704394 -0.00021826402 -0.00019446206 -8.8405732e-05 -2.7680671 0 558100 -2.7680671 -2.7680671 0.00015389742 0.00017845112 0.00014144638 0.00014179476 -2.7680671 0 558148 -2.7680671 -2.7680671 2.0315462e-05 -2.8122835e-05 -6.8040431e-06 9.5873263e-05 -2.7680671 0 Loop time of 1.42785 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 = -2.76798719734 -2.76806708186 -2.76806708186 Force two-norm initial, final = 0.0198663 1.457e-07 Force max component initial, final = 0.0178989 1.32798e-07 Final line search alpha, max atom move = 1 1.32798e-07 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 94.59 Neigh | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.15 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 1.22 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.05683 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558148 -2.7667824 -2.7667824 4.634107 -2.8452961 3.4708798 13.276737 -2.7667824 0 558200 -2.7668625 -2.7668625 0.09221364 0.083579796 -0.13122715 0.32428828 -2.7668625 0 558300 -2.7668649 -2.7668649 -0.038969244 -0.027544409 -0.036486914 -0.052876409 -2.7668649 0 558400 -2.766865 -2.766865 0.026543655 0.02362164 0.036589284 0.019420041 -2.766865 0 558500 -2.766865 -2.766865 0.0021209492 -0.0012938665 0.001007818 0.0066488962 -2.766865 0 558600 -2.766865 -2.766865 0.0040771618 0.0087471133 0.0056619718 -0.0021775997 -2.766865 0 558700 -2.766865 -2.766865 0.0038237924 0.0058810288 0.0014152709 0.0041750774 -2.766865 0 558800 -2.766865 -2.766865 0.002012963 0.00074176608 0.0025301205 0.0027670023 -2.766865 0 558900 -2.766865 -2.766865 5.7756783e-05 8.2821925e-06 -0.00020430473 0.00036929289 -2.766865 0 559000 -2.766865 -2.766865 0.00010056039 0.00015744507 7.7077559e-05 6.7158533e-05 -2.766865 0 559100 -2.766865 -2.766865 -8.4799366e-05 -0.00012579448 -6.7730941e-05 -6.0872676e-05 -2.766865 0 559109 -2.766865 -2.766865 2.2505908e-05 2.9863147e-05 2.8210559e-05 9.4440189e-06 -2.766865 0 Loop time of 3.82319 on 1 procs for 961 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76678235402 -2.76686497952 -2.76686497952 Force two-norm initial, final = 0.0200701 5.92893e-08 Force max component initial, final = 0.0183965 4.13967e-08 Final line search alpha, max atom move = 1 4.13967e-08 Iterations, force evaluations = 961 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5773 | 3.5773 | 3.5773 | 0.0 | 93.57 Neigh | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.05 Comm | 0.042772 | 0.042772 | 0.042772 | 0.0 | 1.12 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.03 Other | | 0.2002 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559109 -2.7656944 -2.7656944 4.2545287 -2.3572868 2.927179 12.193694 -2.7656944 0 559200 -2.7657617 -2.7657617 0.30624668 0.79592422 0.68940654 -0.56659072 -2.7657617 0 559300 -2.7657635 -2.7657635 0.10648251 0.0082676835 0.032112425 0.27906741 -2.7657635 0 559400 -2.7657635 -2.7657635 -0.021663669 -0.02967037 -0.025747204 -0.0095734318 -2.7657635 0 559500 -2.7657635 -2.7657635 -0.022157465 -0.022011245 -0.038562009 -0.0058991423 -2.7657635 0 559600 -2.7657636 -2.7657636 0.0033164217 0.0024881629 0.003119445 0.0043416571 -2.7657636 0 559700 -2.7657636 -2.7657636 0.0005211958 0.00015327434 -0.00034511937 0.0017554324 -2.7657636 0 559800 -2.7657636 -2.7657636 -0.00030603763 -0.00076061212 -0.0008725716 0.00071507083 -2.7657636 0 559819 -2.7657636 -2.7657636 6.901023e-07 2.6823379e-06 -2.5872153e-06 1.9751844e-06 -2.7657636 0 Loop time of 2.23266 on 1 procs for 710 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.765694443 -2.7657635512 -2.7657635512 Force two-norm initial, final = 0.0182772 2.10301e-07 Force max component initial, final = 0.0169009 4.17716e-08 Final line search alpha, max atom move = 0.5 2.08858e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0747 | 2.0747 | 2.0747 | 0.0 | 92.93 Neigh | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.08 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 1.46 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.03 Other | | 0.1226 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559819 -2.7647893 -2.7647893 3.3924693 -2.1706802 2.1607819 10.187306 -2.7647893 0 559900 -2.7648358 -2.7648358 -0.40426421 -0.30296307 -0.65787202 -0.25195754 -2.7648358 0 560000 -2.7648374 -2.7648374 0.21856808 0.11950217 0.41447677 0.12172529 -2.7648374 0 560100 -2.7648375 -2.7648375 -0.027258067 -0.039435968 -0.014268982 -0.02806925 -2.7648375 0 560200 -2.7648376 -2.7648376 0.0073842021 0.015568275 -0.00094893518 0.0075332661 -2.7648376 0 560300 -2.7648376 -2.7648376 -0.00027265346 -0.00041014451 -0.0012362258 0.00082840991 -2.7648376 0 560400 -2.7648376 -2.7648376 5.5840494e-05 1.3240381e-05 0.0001586651 -4.3839962e-06 -2.7648376 0 560469 -2.7648376 -2.7648376 -4.557112e-06 0.00017000668 -0.00025873259 7.505458e-05 -2.7648376 0 Loop time of 1.56761 on 1 procs for 650 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76478932767 -2.7648375621 -2.7648375621 Force two-norm initial, final = 0.0152353 4.4918e-07 Force max component initial, final = 0.014124 3.58787e-07 Final line search alpha, max atom move = 1 3.58787e-07 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 92.29 Neigh | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.13 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 1.08 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.04 Other | | 0.1011 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560469 -2.7640929 -2.7640929 2.7375002 -1.3741328 1.7205921 7.8660412 -2.7640929 0 560500 -2.7641203 -2.7641203 -0.2463311 -0.19700063 -0.19117136 -0.35082132 -2.7641203 0 560600 -2.7641218 -2.7641218 -0.014854629 -0.0039263662 -0.0056899475 -0.034947573 -2.7641218 0 560700 -2.7641218 -2.7641218 -0.0005089227 -6.2526134e-05 2.8280667e-05 -0.0014925226 -2.7641218 0 560800 -2.7641218 -2.7641218 3.289133e-07 3.3232518e-05 2.3693734e-05 -5.5939513e-05 -2.7641218 0 560813 -2.7641218 -2.7641218 3.3991866e-05 3.0048302e-05 3.0265391e-05 4.1661905e-05 -2.7641218 0 Loop time of 0.891525 on 1 procs for 344 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76409294575 -2.76412182092 -2.76412182092 Force two-norm initial, final = 0.0116995 9.20974e-08 Force max component initial, final = 0.0109083 5.77739e-08 Final line search alpha, max atom move = 1 5.77739e-08 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81344 | 0.81344 | 0.81344 | 0.0 | 91.24 Neigh | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.19 Comm | 0.033612 | 0.033612 | 0.033612 | 0.0 | 3.77 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.04 Other | | 0.04235 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560813 -2.7636241 -2.7636241 2.0078627 -0.66141095 1.3548365 5.3301626 -2.7636241 0 560900 -2.7636373 -2.7636373 0.080194821 0.060570459 0.051841117 0.12817289 -2.7636373 0 561000 -2.7636375 -2.7636375 -0.018506041 0.0015635649 -0.007977664 -0.049104025 -2.7636375 0 561100 -2.7636375 -2.7636375 0.0098322165 4.8996631e-05 0.0061238426 0.02332381 -2.7636375 0 561200 -2.7636375 -2.7636375 -8.3994336e-05 -0.0007402441 0.00010877404 0.00037948706 -2.7636375 0 561300 -2.7636375 -2.7636375 0.0003378189 0.00041585227 0.00076033365 -0.00016272921 -2.7636375 0 561400 -2.7636375 -2.7636375 -6.1868572e-06 -5.2824174e-06 -2.6902018e-06 -1.0587952e-05 -2.7636375 0 561500 -2.7636375 -2.7636375 -5.4271477e-07 -9.2484358e-07 -7.282954e-07 2.4994685e-08 -2.7636375 0 561600 -2.7636375 -2.7636375 8.3438568e-08 -8.8319465e-08 1.2226839e-06 -8.8404868e-07 -2.7636375 0 561637 -2.7636375 -2.7636375 1.1587227e-08 8.2216792e-08 5.3530898e-08 -1.0098601e-07 -2.7636375 0 Loop time of 2.36588 on 1 procs for 824 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76362412182 -2.76363747978 -2.76363747978 Force two-norm initial, final = 0.00793099 2.04398e-10 Force max component initial, final = 0.00739305 1.4007e-10 Final line search alpha, max atom move = 1 1.4007e-10 Iterations, force evaluations = 824 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2533 | 2.2533 | 2.2533 | 0.0 | 95.24 Neigh | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.03 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 0.98 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.04 Other | | 0.0876 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561637 -2.7633926 -2.7633926 0.71942739 -0.3952562 0.048891405 2.504647 -2.7633926 0 561700 -2.7633954 -2.7633954 0.0918762 0.10033229 0.12747446 0.04782185 -2.7633954 0 561800 -2.7633956 -2.7633956 0.025632009 0.051441502 0.074221374 -0.04876685 -2.7633956 0 561900 -2.7633956 -2.7633956 -0.00014753595 0.0041824882 -0.0020112777 -0.0026138183 -2.7633956 0 562000 -2.7633956 -2.7633956 -0.00051025205 -0.00084676584 0.0012684531 -0.0019524435 -2.7633956 0 562100 -2.7633956 -2.7633956 -0.00072266096 -0.00044480738 -0.00055704377 -0.0011661317 -2.7633956 0 562200 -2.7633956 -2.7633956 -1.9736395e-06 -1.5904189e-06 -3.1915274e-06 -1.1389723e-06 -2.7633956 0 562300 -2.7633956 -2.7633956 -3.251912e-07 -1.0712603e-06 -5.5106167e-07 6.4674837e-07 -2.7633956 0 562343 -2.7633956 -2.7633956 1.097992e-11 1.0375676e-09 -1.4886867e-09 4.8405892e-10 -2.7633956 0 Loop time of 1.72375 on 1 procs for 706 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76339260425 -2.76339558952 -2.76339558952 Force two-norm initial, final = 0.00363628 7.88578e-11 Force max component initial, final = 0.00347449 1.91493e-11 Final line search alpha, max atom move = 0.5 9.57466e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6386 | 1.6386 | 1.6386 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019671 | 0.019671 | 0.019671 | 0.0 | 1.14 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.04 Other | | 0.06456 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562343 -2.7634008 -2.7634008 -0.030391827 0.029541694 -0.014779441 -0.10593773 -2.7634008 0 562400 -2.7634008 -2.7634008 -0.002087527 -0.0027664319 0.00040469647 -0.0039008457 -2.7634008 0 562500 -2.7634008 -2.7634008 -0.00040333845 -0.0010082935 0.0001517118 -0.00035343364 -2.7634008 0 562546 -2.7634008 -2.7634008 -1.0325023e-05 -0.00012728534 0.00019269246 -9.6382191e-05 -2.7634008 0 Loop time of 0.479791 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76340076801 -2.76340077363 -2.76340077363 Force two-norm initial, final = 0.000159038 3.77419e-07 Force max component initial, final = 0.000146967 2.67321e-07 Final line search alpha, max atom move = 1 2.67321e-07 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45424 | 0.45424 | 0.45424 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058537 | 0.0058537 | 0.0058537 | 0.0 | 1.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.05 Other | | 0.01941 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562546 -2.7636371 -2.7636371 -0.73960643 0.54328818 -0.14715547 -2.614952 -2.7636371 0 562600 -2.7636404 -2.7636404 0.062987516 0.061982597 0.12147299 0.0055069627 -2.7636404 0 562700 -2.7636405 -2.7636405 -0.00063711143 0.001774824 -0.0060562529 0.0023700947 -2.7636405 0 562800 -2.7636405 -2.7636405 -0.0007950113 -0.00059180935 0.00076523811 -0.0025584627 -2.7636405 0 562900 -2.7636405 -2.7636405 -9.8503331e-07 -1.2739657e-06 -2.540329e-07 -1.4271014e-06 -2.7636405 0 563000 -2.7636405 -2.7636405 -1.0125713e-05 -1.2463033e-05 -1.0003581e-05 -7.9105263e-06 -2.7636405 0 563100 -2.7636405 -2.7636405 7.5367828e-07 1.2170714e-06 9.6711707e-07 7.6846397e-08 -2.7636405 0 563151 -2.7636405 -2.7636405 -6.0490552e-09 -2.4056779e-08 -4.9300124e-09 1.0839626e-08 -2.7636405 0 Loop time of 1.55487 on 1 procs for 605 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76363712664 -2.76364054185 -2.76364054185 Force two-norm initial, final = 0.00383537 4.05351e-11 Force max component initial, final = 0.0036277 3.33715e-11 Final line search alpha, max atom move = 1 3.33715e-11 Iterations, force evaluations = 605 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 1.12 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.04 Other | | 0.06924 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563151 -2.7640991 -2.7640991 -1.9420823 0.66936286 -1.2898989 -5.2057109 -2.7640991 0 563200 -2.7641121 -2.7641121 -0.34931483 -0.7048213 -0.094586634 -0.24853657 -2.7641121 0 563300 -2.7641128 -2.7641128 0.023002883 0.051534508 -0.030750114 0.048224256 -2.7641128 0 563400 -2.7641129 -2.7641129 0.0063091126 -0.0088075605 0.020606352 0.0071285463 -2.7641129 0 563500 -2.7641129 -2.7641129 -0.011366276 -0.010413482 -0.017560735 -0.0061246125 -2.7641129 0 563600 -2.7641129 -2.7641129 -0.0039220472 -0.0069930481 -0.015213048 0.010439954 -2.7641129 0 563700 -2.7641129 -2.7641129 -1.2498225e-05 -1.2207144e-05 -1.3698262e-05 -1.1589269e-05 -2.7641129 0 563800 -2.7641129 -2.7641129 -1.378741e-05 -1.132378e-05 -1.0515829e-05 -1.9522621e-05 -2.7641129 0 563838 -2.7641129 -2.7641129 1.5254846e-06 1.7443325e-06 1.3362157e-06 1.4959054e-06 -2.7641129 0 Loop time of 2.41443 on 1 procs for 687 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76409910773 -2.76411289285 -2.76411289285 Force two-norm initial, final = 0.00774274 3.69226e-09 Force max component initial, final = 0.00722142 2.41936e-09 Final line search alpha, max atom move = 1 2.41936e-09 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3007 | 2.3007 | 2.3007 | 0.0 | 95.29 Neigh | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.03 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 1.44 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.03 Other | | 0.07718 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 563838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563838 -2.7647855 -2.7647855 -2.5604803 1.3185601 -1.5794454 -7.4205555 -2.7647855 0 563900 -2.764813 -2.764813 -0.7218149 -0.63623429 -1.0009139 -0.52829656 -2.764813 0 564000 -2.7648141 -2.7648141 -0.0056032226 -0.012799811 -0.023360713 0.019350857 -2.7648141 0 564100 -2.7648141 -2.7648141 -0.0032991788 -0.011662443 -0.00058007594 0.0023449828 -2.7648141 0 564200 -2.7648141 -2.7648141 0.00094557893 0.00071187109 0.00079947738 0.0013253883 -2.7648141 0 564281 -2.7648141 -2.7648141 -1.6311014e-05 -1.1723511e-06 -9.5001243e-06 -3.8260566e-05 -2.7648141 0 Loop time of 1.00336 on 1 procs for 443 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 = -2.76478549728 -2.7648140793 -2.7648140793 Force two-norm initial, final = 0.011033 6.58245e-08 Force max component initial, final = 0.0102924 5.30688e-08 Final line search alpha, max atom move = 1 5.30688e-08 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9521 | 0.9521 | 0.9521 | 0.0 | 94.89 Neigh | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.08 Comm | 0.012014 | 0.012014 | 0.012014 | 0.0 | 1.20 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.04 Other | | 0.03794 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 564281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564281 -2.7656811 -2.7656811 -2.7296591 2.4651602 -1.7947586 -8.8593788 -2.7656811 0 564300 -2.7657182 -2.7657182 -0.015291493 -0.1719938 0.97784498 -0.85172566 -2.7657182 0 564400 -2.7657241 -2.7657241 0.46886025 0.53853544 0.14407521 0.72397011 -2.7657241 0 564500 -2.765725 -2.765725 -0.064035996 -0.053103445 -0.12858666 -0.010417881 -2.765725 0 564600 -2.765725 -2.765725 -0.0055781136 0.024202202 -0.013902793 -0.02703375 -2.765725 0 564700 -2.765725 -2.765725 -0.016798164 -0.045080754 0.0064148486 -0.011728586 -2.765725 0 564800 -2.765725 -2.765725 -0.00085571324 -0.00028065612 -0.0014372263 -0.00084925734 -2.765725 0 564900 -2.765725 -2.765725 -0.0021887684 -0.0051757258 -0.0046611786 0.0032705991 -2.765725 0 565000 -2.765725 -2.765725 -4.9073246e-05 -1.915071e-05 -0.00015536634 2.7297317e-05 -2.765725 0 565100 -2.765725 -2.765725 -0.00014601785 8.0591507e-05 -0.00015345384 -0.00036519123 -2.765725 0 565200 -2.765725 -2.765725 0.0001488722 0.00036229324 8.0683586e-05 3.6397742e-06 -2.765725 0 565300 -2.765725 -2.765725 2.2277368e-05 2.643276e-06 1.4419381e-05 4.9769446e-05 -2.765725 0 565400 -2.765725 -2.765725 8.1913966e-05 8.0928167e-05 0.00010104771 6.3766017e-05 -2.765725 0 565500 -2.765725 -2.765725 -2.077044e-05 -1.9533966e-05 -1.45371e-05 -2.8240254e-05 -2.765725 0 565589 -2.765725 -2.765725 2.8263929e-07 3.6505069e-08 -2.374927e-07 1.0489055e-06 -2.765725 0 Loop time of 3.10132 on 1 procs for 1308 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76568110505 -2.76572504382 -2.76572504382 Force two-norm initial, final = 0.0134447 1.65868e-09 Force max component initial, final = 0.0122857 1.45463e-09 Final line search alpha, max atom move = 1 1.45463e-09 Iterations, force evaluations = 1308 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9412 | 2.9412 | 2.9412 | 0.0 | 94.84 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.05 Comm | 0.046897 | 0.046897 | 0.046897 | 0.0 | 1.51 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.04 Other | | 0.1101 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565589 -2.766748 -2.766748 -3.7979622 2.1116574 -2.5719951 -10.933549 -2.766748 0 565600 -2.7667993 -2.7667993 4.4873403 2.6433149 4.7343298 6.0843762 -2.7667993 0 565700 -2.7668108 -2.7668108 0.0067468963 0.115821 0.39499441 -0.49057473 -2.7668108 0 565800 -2.7668124 -2.7668124 -0.16299942 -0.13994296 -0.048722381 -0.30033293 -2.7668124 0 565900 -2.7668126 -2.7668126 -0.0467835 -0.068215784 -0.081067851 0.0089331348 -2.7668126 0 566000 -2.7668127 -2.7668127 0.017452228 0.0074001132 0.03066856 0.01428801 -2.7668127 0 566100 -2.7668127 -2.7668127 0.0015250012 -0.0047998209 0.013238867 -0.0038640426 -2.7668127 0 566200 -2.7668127 -2.7668127 -0.0016279805 -0.0055292437 0.005200531 -0.0045552289 -2.7668127 0 566300 -2.7668127 -2.7668127 -0.00064201131 -0.00074881434 -0.00059800248 -0.0005792171 -2.7668127 0 566400 -2.7668127 -2.7668127 -9.3451286e-06 2.2232818e-05 -0.00013509282 8.4824616e-05 -2.7668127 0 566500 -2.7668127 -2.7668127 -6.5283701e-06 -1.1236623e-05 1.448523e-05 -2.2833717e-05 -2.7668127 0 566600 -2.7668127 -2.7668127 1.9338481e-05 2.7129666e-05 7.4937769e-06 2.3391999e-05 -2.7668127 0 566645 -2.7668127 -2.7668127 -1.780567e-07 -4.7081956e-06 2.2455898e-06 1.9284358e-06 -2.7668127 0 Loop time of 2.36766 on 1 procs for 1056 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76674797451 -2.76681272045 -2.76681272045 Force two-norm initial, final = 0.0163715 8.91387e-09 Force max component initial, final = 0.0151588 6.52521e-09 Final line search alpha, max atom move = 0.5 3.2626e-09 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2463 | 2.2463 | 2.2463 | 0.0 | 94.88 Neigh | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.08 Comm | 0.028106 | 0.028106 | 0.028106 | 0.0 | 1.19 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.04 Other | | 0.09004 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566645 -2.7679288 -2.7679288 -4.4386548 1.9230693 -3.0147395 -12.224294 -2.7679288 0 566700 -2.7680041 -2.7680041 1.2579381 1.0982777 1.4803071 1.1952295 -2.7680041 0 566800 -2.7680076 -2.7680076 -0.014694687 -0.038436427 -0.08461715 0.078969516 -2.7680076 0 566900 -2.7680078 -2.7680078 -0.055761424 -0.045325328 -0.058290081 -0.063668863 -2.7680078 0 567000 -2.7680079 -2.7680079 -0.0049700599 -0.0056580391 -0.0035631087 -0.0056890319 -2.7680079 0 567100 -2.7680079 -2.7680079 0.0017726233 0.005067944 0.00025255972 -2.6339339e-06 -2.7680079 0 567200 -2.7680079 -2.7680079 -0.00020105033 -0.0050625607 3.2999576e-05 0.0044264102 -2.7680079 0 567300 -2.7680079 -2.7680079 -0.00016280055 5.9665254e-05 0.00012878411 -0.00067685102 -2.7680079 0 567355 -2.7680079 -2.7680079 -2.8588781e-07 -1.0721471e-06 3.7393624e-06 -3.5248787e-06 -2.7680079 0 Loop time of 1.45409 on 1 procs for 710 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 = -2.76792877139 -2.76800787002 -2.76800787002 Force two-norm initial, final = 0.0182171 4.70898e-08 Force max component initial, final = 0.0169435 1.17313e-08 Final line search alpha, max atom move = 0.5 5.86564e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 94.47 Neigh | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.14 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 1.30 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.05884 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567355 -2.7690996 -2.7690996 -3.5914941 3.018594 -2.9170896 -10.875987 -2.7690996 0 567400 -2.7691629 -2.7691629 0.54599011 1.8332739 0.35330654 -0.5486101 -2.7691629 0 567500 -2.769168 -2.769168 -0.1221015 -0.52626909 0.15419226 0.0057723348 -2.769168 0 567600 -2.7691688 -2.7691688 -0.038931975 -0.065511567 -0.13134098 0.080056623 -2.7691688 0 567700 -2.7691688 -2.7691688 -0.016623777 0.017188435 -0.023343636 -0.043716131 -2.7691688 0 567800 -2.7691689 -2.7691689 -0.0012483904 0.005624342 -0.0027082071 -0.006661306 -2.7691689 0 567900 -2.7691689 -2.7691689 -0.00080916896 -0.00042793063 -0.0012702307 -0.00072934559 -2.7691689 0 568000 -2.7691689 -2.7691689 -0.00013207221 -0.00041944056 -0.00020051994 0.00022374387 -2.7691689 0 568058 -2.7691689 -2.7691689 6.8472421e-07 6.2348665e-06 -2.7721528e-06 -1.4085411e-06 -2.7691689 0 Loop time of 1.95294 on 1 procs for 703 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76909959462 -2.76916885541 -2.76916885541 Force two-norm initial, final = 0.0167153 2.15572e-08 Force max component initial, final = 0.0150699 8.63518e-09 Final line search alpha, max atom move = 1 8.63518e-09 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8167 | 1.8167 | 1.8167 | 0.0 | 93.02 Neigh | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.08 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 2.21 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.09072 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568058 -2.7700657 -2.7700657 -3.0040126 2.8818522 -3.1110662 -8.7828238 -2.7700657 0 568100 -2.7701101 -2.7701101 0.047308931 0.093131477 -0.12668344 0.17547875 -2.7701101 0 568200 -2.7701125 -2.7701125 -0.0046631396 -0.067782609 0.02764662 0.026146571 -2.7701125 0 568300 -2.7701126 -2.7701126 -0.041858798 -0.052442757 -0.031371739 -0.041761897 -2.7701126 0 568400 -2.7701126 -2.7701126 -4.2910911e-05 0.002192196 -0.00043907065 -0.0018818581 -2.7701126 0 568500 -2.7701126 -2.7701126 -0.00012568879 -0.00019595391 1.9699676e-06 -0.00018308241 -2.7701126 0 568600 -2.7701126 -2.7701126 5.003736e-05 2.3635327e-05 3.4896619e-05 9.1580133e-05 -2.7701126 0 568700 -2.7701126 -2.7701126 -6.8940066e-07 3.4272868e-06 -1.376444e-06 -4.1190447e-06 -2.7701126 0 568774 -2.7701126 -2.7701126 3.1522156e-09 1.2492827e-08 4.745894e-09 -7.782074e-09 -2.7701126 0 Loop time of 2.40531 on 1 procs for 716 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77006565638 -2.77011256335 -2.77011256335 Force two-norm initial, final = 0.0139629 1.88513e-10 Force max component initial, final = 0.0121661 4.19789e-11 Final line search alpha, max atom move = 0.5 2.09895e-11 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2141 | 2.2141 | 2.2141 | 0.0 | 92.05 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.07 Comm | 0.074702 | 0.074702 | 0.074702 | 0.0 | 3.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.03 Other | | 0.1141 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568774 -2.7705762 -2.7705762 -1.5921788 3.4832292 -3.5018564 -4.7579091 -2.7705762 0 568800 -2.7705888 -2.7705888 -0.010911042 -0.090708548 -0.27147936 0.32945478 -2.7705888 0 568900 -2.7705895 -2.7705895 -0.00050036693 0.027917364 0.030988217 -0.060406683 -2.7705895 0 569000 -2.7705895 -2.7705895 -0.0044956227 0.0027142513 0.0001681637 -0.016369283 -2.7705895 0 569100 -2.7705895 -2.7705895 -0.0018244905 -0.00030319663 0.0011499034 -0.0063201784 -2.7705895 0 569200 -2.7705895 -2.7705895 3.2978774e-05 5.6110293e-05 7.3608972e-05 -3.0782943e-05 -2.7705895 0 569238 -2.7705895 -2.7705895 -7.938809e-05 -0.00015368756 -0.00018039136 9.5914653e-05 -2.7705895 0 Loop time of 1.10141 on 1 procs for 464 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7705762416 -2.77058951468 -2.77058951468 Force two-norm initial, final = 0.00967564 3.57397e-07 Force max component initial, final = 0.00658922 2.49836e-07 Final line search alpha, max atom move = 1 2.49836e-07 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 93.79 Neigh | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.11 Comm | 0.012315 | 0.012315 | 0.012315 | 0.0 | 1.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.04 Other | | 0.0543 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569238 -2.7703731 -2.7703731 0.82572622 3.5146316 -3.0610264 2.0235734 -2.7703731 0 569300 -2.7703758 -2.7703758 -0.10663301 -0.17289736 -0.088421985 -0.058579675 -2.7703758 0 569400 -2.7703758 -2.7703758 -0.0029868271 -0.002948169 -0.0047806323 -0.00123168 -2.7703758 0 569500 -2.7703758 -2.7703758 -0.001076178 -0.0013146855 -0.00058802171 -0.0013258268 -2.7703758 0 569600 -2.7703758 -2.7703758 1.157258e-05 -3.5817722e-06 2.8475306e-05 9.824206e-06 -2.7703758 0 569700 -2.7703758 -2.7703758 -2.2954496e-06 -4.3539855e-06 -3.1727952e-06 6.4043192e-07 -2.7703758 0 569800 -2.7703758 -2.7703758 -1.0560339e-06 -1.2227931e-06 -3.8472987e-07 -1.5605786e-06 -2.7703758 0 569900 -2.7703758 -2.7703758 8.8357153e-07 1.8014809e-06 2.2134712e-06 -1.3642375e-06 -2.7703758 0 569990 -2.7703758 -2.7703758 -3.422428e-09 -1.6317497e-08 1.4817468e-09 4.5684666e-09 -2.7703758 0 Loop time of 1.63919 on 1 procs for 752 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77037305226 -2.77037581416 -2.77037581416 Force two-norm initial, final = 0.00707997 2.49254e-11 Force max component initial, final = 0.00486689 2.25936e-11 Final line search alpha, max atom move = 1 2.25936e-11 Iterations, force evaluations = 752 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5574 | 1.5574 | 1.5574 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 1.19 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.04 Other | | 0.06147 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569990 -2.7693696 -2.7693696 3.6367524 3.3065465 -2.4452392 10.04895 -2.7693696 0 570000 -2.7694101 -2.7694101 -1.3416807 0.23053443 -2.0781418 -2.1774348 -2.7694101 0 570100 -2.7694192 -2.7694192 -0.10452195 0.31354752 -0.27928562 -0.34782774 -2.7694192 0 570200 -2.7694199 -2.7694199 0.045437216 0.14851425 0.088936594 -0.1011392 -2.7694199 0 570300 -2.7694201 -2.7694201 -0.010568108 0.022917369 -0.036421159 -0.018200533 -2.7694201 0 570400 -2.7694201 -2.7694201 -0.0058651265 -0.0090573513 -0.0093453278 0.00080729948 -2.7694201 0 570500 -2.7694201 -2.7694201 -0.0011256462 -0.0027515845 -0.00069539533 7.0041281e-05 -2.7694201 0 570600 -2.7694201 -2.7694201 -7.6482952e-05 -3.1926895e-05 -0.00066491789 0.00046739593 -2.7694201 0 570696 -2.7694201 -2.7694201 -3.050834e-09 3.8909223e-08 -8.6662125e-08 3.86004e-08 -2.7694201 0 Loop time of 2.18623 on 1 procs for 706 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76936964472 -2.76942008549 -2.76942008549 Force two-norm initial, final = 0.015538 8.01048e-09 Force max component initial, final = 0.013916 1.69932e-09 Final line search alpha, max atom move = 0.5 8.49659e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.092 | 2.092 | 2.092 | 0.0 | 95.69 Neigh | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.09 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.04 Other | | 0.06988 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570696 -2.7677243 -2.7677243 5.9479471 2.042776 -1.5280183 17.329084 -2.7677243 0 570700 -2.7677628 -2.7677628 -11.872726 -21.290879 -21.55618 7.2288797 -2.7677628 0 570800 -2.7678649 -2.7678649 -0.43889219 -0.22347061 -0.58631296 -0.506893 -2.7678649 0 570900 -2.7678652 -2.7678652 -0.029589216 -0.016473141 -0.088142416 0.01584791 -2.7678652 0 571000 -2.7678652 -2.7678652 0.0052532736 0.012164982 -0.0094170766 0.013011915 -2.7678652 0 571100 -2.7678652 -2.7678652 -0.010561726 -0.010979719 -0.018177396 -0.0025280639 -2.7678652 0 571200 -2.7678652 -2.7678652 -0.0019738231 0.0035496848 -0.00087377926 -0.0085973748 -2.7678652 0 571300 -2.7678652 -2.7678652 -0.00033565163 -0.00085738093 0.00079094135 -0.0009405153 -2.7678652 0 571400 -2.7678652 -2.7678652 -1.1920609e-05 -0.00035339819 5.4593103e-06 0.00031217705 -2.7678652 0 571402 -2.7678652 -2.7678652 -2.9226392e-07 5.7734381e-07 -4.2516665e-07 -1.0289689e-06 -2.7678652 0 Loop time of 2.31819 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76772428917 -2.76786523297 -2.76786523297 Force two-norm initial, final = 0.0251737 1.02598e-07 Force max component initial, final = 0.0240031 2.41891e-08 Final line search alpha, max atom move = 0.5 1.20946e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2217 | 2.2217 | 2.2217 | 0.0 | 95.84 Neigh | 0.0030823 | 0.0030823 | 0.0030823 | 0.0 | 0.13 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 0.82 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.03 Other | | 0.07338 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 571402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571402 -2.7657255 -2.7657255 7.7549842 1.5066107 -0.71276414 22.471106 -2.7657255 0 571500 -2.7659492 -2.7659492 1.0429268 1.8422477 0.30655191 0.97998073 -2.7659492 0 571600 -2.7659503 -2.7659503 0.054065626 0.030236937 0.096994213 0.034965727 -2.7659503 0 571700 -2.7659503 -2.7659503 0.015177634 0.010937983 0.012874893 0.021720027 -2.7659503 0 571800 -2.7659503 -2.7659503 -0.019309069 -0.02803638 -0.023613593 -0.0062772332 -2.7659503 0 571900 -2.7659503 -2.7659503 0.00015311404 0.00062535401 0.0013361268 -0.0015021386 -2.7659503 0 572000 -2.7659503 -2.7659503 0.00073143738 0.00077106255 0.00037889255 0.001044357 -2.7659503 0 572061 -2.7659503 -2.7659503 -3.4113429e-05 3.4179461e-06 -6.4428377e-05 -4.1329856e-05 -2.7659503 0 Loop time of 1.50175 on 1 procs for 659 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76572551534 -2.76595033338 -2.76595033338 Force two-norm initial, final = 0.0323848 1.10133e-07 Force max component initial, final = 0.031137 8.93173e-08 Final line search alpha, max atom move = 1 8.93173e-08 Iterations, force evaluations = 659 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4125 | 1.4125 | 1.4125 | 0.0 | 94.06 Neigh | 0.0033631 | 0.0033631 | 0.0033631 | 0.0 | 0.22 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 1.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.04 Other | | 0.06776 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 572061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572061 -2.763655 -2.763655 8.5639921 1.0125768 -0.14250491 24.821905 -2.763655 0 572100 -2.763912 -2.763912 -0.3853481 -0.38942812 -0.23506898 -0.53154719 -2.763912 0 572200 -2.7639204 -2.7639204 0.1566513 0.3667194 0.075295338 0.027939166 -2.7639204 0 572300 -2.7639205 -2.7639205 -0.0034473629 0.0055915376 0.012230073 -0.028163699 -2.7639205 0 572400 -2.7639205 -2.7639205 -0.029018768 -0.039603127 -0.016533081 -0.030920097 -2.7639205 0 572500 -2.7639205 -2.7639205 -0.00090474435 -0.0016472434 -0.0013170678 0.00025007815 -2.7639205 0 572562 -2.7639205 -2.7639205 0.00013499946 0.00047589518 0.00028563934 -0.00035653614 -2.7639205 0 Loop time of 1.10058 on 1 procs for 501 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76365498778 -2.76392048821 -2.76392048821 Force two-norm initial, final = 0.0356891 9.17216e-07 Force max component initial, final = 0.0344111 6.60182e-07 Final line search alpha, max atom move = 1 6.60182e-07 Iterations, force evaluations = 501 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 94.61 Neigh | 0.0033596 | 0.0033596 | 0.0033596 | 0.0 | 0.31 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 1.21 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.04 Other | | 0.04201 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 572562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572562 -2.7617017 -2.7617017 8.2181371 -0.18245608 0.12466547 24.712202 -2.7617017 0 572600 -2.7619507 -2.7619507 0.23208176 0.22522574 0.238563 0.23245654 -2.7619507 0 572700 -2.7619583 -2.7619583 -0.016009735 -0.072446146 0.078343399 -0.053926457 -2.7619583 0 572800 -2.7619585 -2.7619585 -0.051219494 -0.020021523 -0.098206832 -0.035430127 -2.7619585 0 572900 -2.7619585 -2.7619585 0.032320844 0.042341208 -0.0090639381 0.063685261 -2.7619585 0 573000 -2.7619585 -2.7619585 0.0021555298 0.0024009988 0.0084485581 -0.0043829676 -2.7619585 0 573100 -2.7619585 -2.7619585 -0.00028898147 0.00072089335 0.00023988157 -0.0018277193 -2.7619585 0 573200 -2.7619585 -2.7619585 -0.004874658 -0.005072009 -0.0042262076 -0.0053257574 -2.7619585 0 573300 -2.7619585 -2.7619585 -0.0031525391 -0.0039537137 -0.0044998302 -0.0010040734 -2.7619585 0 573400 -2.7619585 -2.7619585 0.0011117762 0.0009451031 0.0011951107 0.0011951148 -2.7619585 0 573500 -2.7619585 -2.7619585 -0.00026362007 -0.00022699946 8.243129e-06 -0.00057210387 -2.7619585 0 573600 -2.7619585 -2.7619585 6.3209883e-05 -0.0001239709 -4.9484524e-05 0.00036308507 -2.7619585 0 573647 -2.7619585 -2.7619585 5.1102527e-05 7.2015211e-05 3.3606012e-05 4.7686357e-05 -2.7619585 0 Loop time of 2.4258 on 1 procs for 1085 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76170172581 -2.76195852961 -2.76195852961 Force two-norm initial, final = 0.0354857 1.43173e-07 Force max component initial, final = 0.0342784 9.9959e-08 Final line search alpha, max atom move = 1 9.9959e-08 Iterations, force evaluations = 1085 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3033 | 2.3033 | 2.3033 | 0.0 | 94.95 Neigh | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.10 Comm | 0.028424 | 0.028424 | 0.028424 | 0.0 | 1.17 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.04 Other | | 0.09049 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 573647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573647 -2.7599412 -2.7599412 7.939523 -0.38833483 0.50935692 23.697547 -2.7599412 0 573700 -2.7601647 -2.7601647 -0.33080746 -1.1886007 -0.25653738 0.45271569 -2.7601647 0 573800 -2.7601711 -2.7601711 -0.034478316 -0.1043911 0.022725806 -0.021769655 -2.7601711 0 573900 -2.7601712 -2.7601712 0.03633531 0.041313491 0.025787044 0.041905395 -2.7601712 0 574000 -2.7601712 -2.7601712 0.00056828791 0.045106759 -0.029685873 -0.013716022 -2.7601712 0 574100 -2.7601712 -2.7601712 -0.0033622428 -0.0062067338 -0.0032670078 -0.00061298695 -2.7601712 0 574200 -2.7601712 -2.7601712 0.0056924026 0.0082489935 0.0027633344 0.00606488 -2.7601712 0 574300 -2.7601712 -2.7601712 -0.00087620036 0.0018046712 -0.0025839075 -0.0018493648 -2.7601712 0 574400 -2.7601712 -2.7601712 -9.9096798e-06 2.2687926e-05 5.7014712e-07 -5.2987113e-05 -2.7601712 0 574439 -2.7601712 -2.7601712 5.3301877e-06 -1.0934849e-05 -2.5413669e-07 2.7179549e-05 -2.7601712 0 Loop time of 1.81468 on 1 procs for 792 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75994124372 -2.76017124423 -2.76017124423 Force two-norm initial, final = 0.0339882 4.26123e-08 Force max component initial, final = 0.0328892 3.77213e-08 Final line search alpha, max atom move = 1 3.77213e-08 Iterations, force evaluations = 792 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7235 | 1.7235 | 1.7235 | 0.0 | 94.98 Neigh | 0.0031161 | 0.0031161 | 0.0031161 | 0.0 | 0.17 Comm | 0.020936 | 0.020936 | 0.020936 | 0.0 | 1.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.04 Other | | 0.06619 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 574439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574439 -2.7597438 -2.7597438 1.4582987 0.041421845 -0.65907717 4.9925514 -2.7597438 0 574500 -2.7597549 -2.7597549 -0.1726959 -0.11101878 -0.15190994 -0.25515897 -2.7597549 0 574600 -2.7597553 -2.7597553 -0.0024637995 -0.0033930817 -0.015622641 0.011624324 -2.7597553 0 574700 -2.7597553 -2.7597553 0.0084208928 0.0091144969 0.010898927 0.0052492549 -2.7597553 0 574800 -2.7597553 -2.7597553 0.001618643 0.0035385452 -0.00043671517 0.001754099 -2.7597553 0 574900 -2.7597553 -2.7597553 -7.1304317e-06 -3.85202e-05 2.391663e-05 -6.7877259e-06 -2.7597553 0 575000 -2.7597553 -2.7597553 -2.3461389e-05 7.3634789e-06 -5.3839275e-05 -2.3908371e-05 -2.7597553 0 575067 -2.7597553 -2.7597553 1.0280072e-06 -4.2218027e-07 2.3346299e-06 1.171572e-06 -2.7597553 0 Loop time of 1.33878 on 1 procs for 628 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 = -2.75974381391 -2.75975530719 -2.75975530719 Force two-norm initial, final = 0.00722169 3.73352e-09 Force max component initial, final = 0.00693296 3.24243e-09 Final line search alpha, max atom move = 1 3.24243e-09 Iterations, force evaluations = 628 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016247 | 0.016247 | 0.016247 | 0.0 | 1.21 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.04 Other | | 0.05168 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 575067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575067 -2.7580086 -2.7580086 6.7149532 -0.95909667 0.20278158 20.901175 -2.7580086 0 575100 -2.7581729 -2.7581729 -1.1375679 -2.0900465 -0.1871399 -1.1355174 -2.7581729 0 575200 -2.7581871 -2.7581871 -0.66080998 -1.1949271 -0.26153583 -0.52596701 -2.7581871 0 575300 -2.75819 -2.75819 -0.055473841 -0.2259032 0.027623181 0.031858492 -2.75819 0 575400 -2.7581901 -2.7581901 0.033613127 0.0026287471 0.096593819 0.0016168136 -2.7581901 0 575500 -2.7581901 -2.7581901 -0.056841249 -0.049859618 -0.028798752 -0.091865377 -2.7581901 0 575600 -2.7581901 -2.7581901 -0.0022840801 -0.0051975213 -0.0091393624 0.0074846436 -2.7581901 0 575700 -2.7581901 -2.7581901 0.0016531479 0.0013411531 0.0013450029 0.0022732877 -2.7581901 0 575800 -2.7581901 -2.7581901 0.00010920572 -9.3208956e-05 0.00023227997 0.00018854614 -2.7581901 0 575900 -2.7581901 -2.7581901 -8.6546067e-06 1.6161226e-05 4.4784406e-05 -8.6909452e-05 -2.7581901 0 576000 -2.7581901 -2.7581901 -3.1317018e-06 -2.8997703e-06 -3.6993493e-06 -2.7959858e-06 -2.7581901 0 576100 -2.7581901 -2.7581901 1.8456494e-07 -1.0557267e-06 2.6280802e-07 1.3466135e-06 -2.7581901 0 576188 -2.7581901 -2.7581901 -1.8470439e-08 -1.5680413e-09 2.9355693e-08 -8.3198968e-08 -2.7581901 0 Loop time of 2.67714 on 1 procs for 1121 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75800858806 -2.75819012578 -2.75819012578 Force two-norm initial, final = 0.0300159 1.24194e-10 Force max component initial, final = 0.029028 1.15547e-10 Final line search alpha, max atom move = 1 1.15547e-10 Iterations, force evaluations = 1121 2235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.546 | 2.546 | 2.546 | 0.0 | 95.10 Neigh | 0.0029743 | 0.0029743 | 0.0029743 | 0.0 | 0.11 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 1.14 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.04 Other | | 0.09643 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 576188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576188 -2.7567221 -2.7567221 5.3675975 -1.4018738 0.0078510379 17.496815 -2.7567221 0 576200 -2.7568286 -2.7568286 0.42763409 0.5103382 -0.068457178 0.84102126 -2.7568286 0 576300 -2.7568555 -2.7568555 0.024330303 -0.37174645 0.46668573 -0.021948377 -2.7568555 0 576400 -2.756856 -2.756856 0.022668098 0.023537636 0.0056289898 0.038837668 -2.756856 0 576500 -2.756856 -2.756856 0.086956062 0.069444777 0.11938337 0.072040036 -2.756856 0 576600 -2.756856 -2.756856 0.00037807407 0.00026094464 0.0004135206 0.00045975696 -2.756856 0 576694 -2.756856 -2.756856 3.3935253e-06 4.0489202e-06 5.8267825e-06 3.0487313e-07 -2.756856 0 Loop time of 1.18677 on 1 procs for 506 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75672205311 -2.75685604483 -2.75685604483 Force two-norm initial, final = 0.0252031 3.58677e-08 Force max component initial, final = 0.0243121 8.09958e-09 Final line search alpha, max atom move = 0.5 4.04979e-09 Iterations, force evaluations = 506 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 94.91 Neigh | 0.003752 | 0.003752 | 0.003752 | 0.0 | 0.32 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 1.14 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.04 Other | | 0.04247 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 576694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576694 -2.7556638 -2.7556638 4.3673643 -1.3807499 -0.012312425 14.495155 -2.7556638 0 576700 -2.7557263 -2.7557263 0.25367531 1.4482863 2.1114931 -2.7987536 -2.7557263 0 576800 -2.7557535 -2.7557535 0.057134445 0.28406858 0.22589802 -0.33856327 -2.7557535 0 576900 -2.7557555 -2.7557555 0.13814923 0.25849894 0.19158335 -0.035634595 -2.7557555 0 577000 -2.7557556 -2.7557556 0.040307414 0.036422108 0.042410628 0.042089505 -2.7557556 0 577100 -2.7557556 -2.7557556 0.0067760272 0.010824933 0.0060603342 0.003442814 -2.7557556 0 577200 -2.7557556 -2.7557556 4.8978412e-05 -0.00017791725 0.00021727448 0.000107578 -2.7557556 0 577300 -2.7557556 -2.7557556 8.0735302e-05 -1.5259474e-05 8.7884457e-05 0.00016958092 -2.7557556 0 577400 -2.7557556 -2.7557556 -4.725087e-09 -2.1668306e-08 3.3423032e-08 -2.5929987e-08 -2.7557556 0 Loop time of 1.53559 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 = -2.75566384317 -2.75575561072 -2.75575561072 Force two-norm initial, final = 0.020907 6.08643e-09 Force max component initial, final = 0.0201501 1.41153e-09 Final line search alpha, max atom move = 0.5 7.05763e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4512 | 1.4512 | 1.4512 | 0.0 | 94.50 Neigh | 0.0032799 | 0.0032799 | 0.0032799 | 0.0 | 0.21 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 1.25 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.06114 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 577400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577400 -2.7548155 -2.7548155 3.771919 -0.95608544 0.16950502 12.102338 -2.7548155 0 577500 -2.7548773 -2.7548773 0.4272551 0.10048664 0.27154476 0.90973389 -2.7548773 0 577600 -2.7548779 -2.7548779 -0.020247532 0.014553341 -0.014925075 -0.060370864 -2.7548779 0 577700 -2.754878 -2.754878 -0.0031927507 -0.020615479 -0.0066996414 0.017736868 -2.754878 0 577800 -2.754878 -2.754878 0.012098024 0.0068543629 0.0066302488 0.02280946 -2.754878 0 577900 -2.754878 -2.754878 0.00064172841 -6.5399864e-05 -0.00024984309 0.0022404282 -2.754878 0 578000 -2.754878 -2.754878 1.9653899e-05 6.2194891e-06 5.4613716e-06 4.7280836e-05 -2.754878 0 578089 -2.754878 -2.754878 7.5596319e-07 -6.3128034e-07 -3.0325337e-07 3.2024233e-06 -2.754878 0 Loop time of 1.44901 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 = -2.75481545163 -2.75487796735 -2.75487796735 Force two-norm initial, final = 0.0174031 4.69549e-09 Force max component initial, final = 0.0168297 4.45335e-09 Final line search alpha, max atom move = 1 4.45335e-09 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3691 | 1.3691 | 1.3691 | 0.0 | 94.49 Neigh | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.13 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 1.28 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.05 Other | | 0.05851 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578089 -2.7541736 -2.7541736 2.8558586 -0.78234011 0.1314006 9.2185152 -2.7541736 0 578100 -2.7542028 -2.7542028 -0.19187958 -0.13997992 -0.37056736 -0.065091471 -2.7542028 0 578200 -2.7542098 -2.7542098 -0.10964662 -0.32369463 -0.05221583 0.046970598 -2.7542098 0 578300 -2.7542103 -2.7542103 -0.00076744862 0.038991091 -0.010066019 -0.031227418 -2.7542103 0 578400 -2.7542103 -2.7542103 0.0075188962 -0.0073357664 0.011651578 0.018240877 -2.7542103 0 578500 -2.7542103 -2.7542103 -1.292365e-05 0.0017144865 0.0030259036 -0.004779161 -2.7542103 0 578600 -2.7542104 -2.7542104 -2.6312923e-05 5.6167266e-06 2.2560644e-05 -0.00010711614 -2.7542104 0 578700 -2.7542104 -2.7542104 -3.4047027e-06 -1.4694432e-06 -1.2702722e-06 -7.4743927e-06 -2.7542104 0 578757 -2.7542104 -2.7542104 -4.1586252e-06 -1.7843486e-06 6.1890919e-07 -1.1310436e-05 -2.7542104 0 Loop time of 1.467 on 1 procs for 668 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 = -2.75417355968 -2.75421035083 -2.75421035083 Force two-norm initial, final = 0.0132604 1.6029e-08 Force max component initial, final = 0.0128234 1.57334e-08 Final line search alpha, max atom move = 1 1.57334e-08 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3886 | 1.3886 | 1.3886 | 0.0 | 94.66 Neigh | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.13 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 1.23 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.05767 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578757 -2.7537252 -2.7537252 1.9842991 -0.5694265 0.08965836 6.4326654 -2.7537252 0 578800 -2.7537424 -2.7537424 -0.1604061 0.52571242 -0.60966194 -0.39726879 -2.7537424 0 578900 -2.7537434 -2.7537434 0.017936241 0.011770901 0.010172824 0.031864997 -2.7537434 0 579000 -2.7537434 -2.7537434 0.011173686 0.022008816 0.020706273 -0.0091940324 -2.7537434 0 579100 -2.7537434 -2.7537434 0.0001625642 0.0011024505 -0.001063526 0.00044876806 -2.7537434 0 579200 -2.7537434 -2.7537434 -0.00014362408 -9.9620591e-05 -0.00011655139 -0.00021470026 -2.7537434 0 579266 -2.7537434 -2.7537434 1.674941e-07 2.5853217e-05 -3.7491875e-06 -2.1601547e-05 -2.7537434 0 Loop time of 1.02437 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75372517889 -2.75374337522 -2.75374337522 Force two-norm initial, final = 0.009255 4.86548e-08 Force max component initial, final = 0.00895027 3.59782e-08 Final line search alpha, max atom move = 1 3.59782e-08 Iterations, force evaluations = 509 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9685 | 0.9685 | 0.9685 | 0.0 | 94.55 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 1.27 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.05 Other | | 0.04146 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 579266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579266 -2.7534635 -2.7534635 1.1524864 -0.33519267 0.046865257 3.7457865 -2.7534635 0 579300 -2.7534695 -2.7534695 0.093636357 0.20104571 0.014657168 0.065206193 -2.7534695 0 579400 -2.7534698 -2.7534698 0.034937186 0.010426805 0.068893088 0.025491665 -2.7534698 0 579500 -2.7534698 -2.7534698 0.00087466088 0.0040221044 -0.0012173541 -0.00018076765 -2.7534698 0 579600 -2.7534698 -2.7534698 -1.4282667e-05 -4.1800584e-05 5.1807377e-05 -5.2854794e-05 -2.7534698 0 579621 -2.7534698 -2.7534698 -4.2279143e-10 8.246196e-07 -4.7003004e-07 -3.5585793e-07 -2.7534698 0 Loop time of 0.836809 on 1 procs for 355 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75346352571 -2.75346980003 -2.75346980003 Force two-norm initial, final = 0.0053893 3.93255e-08 Force max component initial, final = 0.0052127 8.237e-09 Final line search alpha, max atom move = 0.5 4.1185e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79803 | 0.79803 | 0.79803 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091853 | 0.0091853 | 0.0091853 | 0.0 | 1.10 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.04 Other | | 0.02918 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579621 -2.7533845 -2.7533845 0.35316227 -0.093589727 0.0043216139 1.1487549 -2.7533845 0 579700 -2.7533851 -2.7533851 -0.020835123 0.0016603021 -0.10742398 0.043258306 -2.7533851 0 579800 -2.7533851 -2.7533851 0.011640132 0.026829564 0.018813458 -0.010722625 -2.7533851 0 579900 -2.7533851 -2.7533851 -0.0054706856 -0.012461907 -0.0037531522 -0.00019699724 -2.7533851 0 580000 -2.7533851 -2.7533851 0.00030279047 0.0027960541 0.0031918119 -0.0050794946 -2.7533851 0 580100 -2.7533851 -2.7533851 9.8640611e-05 0.00024251478 0.00031897722 -0.00026557017 -2.7533851 0 580200 -2.7533851 -2.7533851 8.7645557e-07 2.6951595e-06 4.3879905e-06 -4.4537833e-06 -2.7533851 0 580217 -2.7533851 -2.7533851 2.9064096e-05 -3.6774654e-05 -2.6591728e-05 0.00015055867 -2.7533851 0 Loop time of 1.28869 on 1 procs for 596 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75338454457 -2.75338514541 -2.75338514541 Force two-norm initial, final = 0.00165162 2.19875e-07 Force max component initial, final = 0.00159879 2.09541e-07 Final line search alpha, max atom move = 1 2.09541e-07 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01582 | 0.01582 | 0.01582 | 0.0 | 1.23 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.04 Other | | 0.05031 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 580217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580217 -2.7534871 -2.7534871 -0.42173067 0.14409941 -0.037378951 -1.3719125 -2.7534871 0 580300 -2.7534879 -2.7534879 0.031903249 0.020446816 0.0306243 0.044638629 -2.7534879 0 580400 -2.753488 -2.753488 -0.0031505074 -0.00605444 -0.0035117349 0.00011465276 -2.753488 0 580500 -2.753488 -2.753488 -0.00083884221 -0.0020467974 0.0011905219 -0.0016602511 -2.753488 0 580600 -2.753488 -2.753488 2.6681272e-05 -1.4755341e-05 -2.4306516e-06 9.722981e-05 -2.753488 0 580700 -2.753488 -2.753488 3.3670208e-06 -1.2761737e-06 9.5513199e-06 1.8259162e-06 -2.753488 0 580776 -2.753488 -2.753488 1.7693014e-08 2.1241831e-08 5.7468807e-08 -2.5631597e-08 -2.753488 0 Loop time of 1.18744 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7534870909 -2.7534879624 -2.7534879624 Force two-norm initial, final = 0.00197701 9.26284e-11 Force max component initial, final = 0.00190943 7.99825e-11 Final line search alpha, max atom move = 1 7.99825e-11 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1242 | 1.1242 | 1.1242 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 1.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.04753 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580776 -2.753773 -2.753773 -1.1802872 0.36798269 -0.077731958 -3.8311125 -2.753773 0 580800 -2.7537794 -2.7537794 -0.044249255 -0.10142666 0.00070145683 -0.032022566 -2.7537794 0 580900 -2.7537799 -2.7537799 0.0012786611 -0.00078019084 -0.0028393065 0.0074554807 -2.7537799 0 581000 -2.7537799 -2.7537799 0.0016571872 0.0019242419 0.0018088104 0.0012385094 -2.7537799 0 581100 -2.7537799 -2.7537799 8.0431632e-07 1.5465308e-05 3.6861232e-05 -4.9913591e-05 -2.7537799 0 581161 -2.7537799 -2.7537799 -2.4676186e-05 -5.4289332e-05 -1.2227367e-05 -7.5118579e-06 -2.7537799 0 Loop time of 0.872718 on 1 procs for 385 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75377297423 -2.75377990299 -2.75377990299 Force two-norm initial, final = 0.00551557 7.99225e-08 Force max component initial, final = 0.00533194 7.55483e-08 Final line search alpha, max atom move = 1 7.55483e-08 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82982 | 0.82982 | 0.82982 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 1.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Other | | 0.03218 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581161 -2.7542469 -2.7542469 -1.9296952 0.56821607 -0.11624434 -6.2410574 -2.7542469 0 581200 -2.7542647 -2.7542647 0.083353231 0.42085499 -0.78616516 0.61536987 -2.7542647 0 581300 -2.7542656 -2.7542656 -0.011534012 -0.00047034877 -0.054248393 0.020116706 -2.7542656 0 581400 -2.7542656 -2.7542656 0.00026645242 0.0013829787 -0.0027427289 0.0021591075 -2.7542656 0 581500 -2.7542656 -2.7542656 2.2911097e-06 -9.2321031e-07 2.5839771e-06 5.2125623e-06 -2.7542656 0 581517 -2.7542656 -2.7542656 -9.3099341e-09 -1.1678373e-07 1.920779e-08 6.9646137e-08 -2.7542656 0 Loop time of 0.811644 on 1 procs for 356 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7542468746 -2.75426563034 -2.75426563034 Force two-norm initial, final = 0.00898135 3.0461e-09 Force max component initial, final = 0.00868504 7.57169e-10 Final line search alpha, max atom move = 0.5 3.78584e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77148 | 0.77148 | 0.77148 | 0.0 | 95.05 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.10 Comm | 0.0093625 | 0.0093625 | 0.0093625 | 0.0 | 1.15 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.04 Other | | 0.02959 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 581517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581517 -2.7549161 -2.7549161 -2.6756852 0.73463932 -0.15171229 -8.6099826 -2.7549161 0 581600 -2.754952 -2.754952 -0.14844123 0.54191648 -0.92246048 -0.064779702 -2.754952 0 581700 -2.7549525 -2.7549525 0.010166121 0.019127443 0.00048238644 0.010888534 -2.7549525 0 581800 -2.7549525 -2.7549525 0.00069780213 0.001470307 0.0006583268 -3.5227382e-05 -2.7549525 0 581900 -2.7549525 -2.7549525 -5.3116034e-05 -3.0866286e-05 -5.4808075e-05 -7.367374e-05 -2.7549525 0 582000 -2.7549525 -2.7549525 -6.5691547e-05 -5.1561996e-05 -0.00011689372 -2.8618925e-05 -2.7549525 0 582100 -2.7549525 -2.7549525 -4.5147673e-06 -2.0699053e-05 -6.6699612e-06 1.3824713e-05 -2.7549525 0 582199 -2.7549525 -2.7549525 -7.9170246e-08 -8.0225076e-08 -1.1468811e-07 -4.2597547e-08 -2.7549525 0 Loop time of 2.36053 on 1 procs for 682 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75491608446 -2.75495251992 -2.75495251992 Force two-norm initial, final = 0.0123853 2.0677e-10 Force max component initial, final = 0.0119795 1.59536e-10 Final line search alpha, max atom move = 1 1.59536e-10 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2301 | 2.2301 | 2.2301 | 0.0 | 94.47 Neigh | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.03 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 1.10 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.03 Other | | 0.1028 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582199 -2.7557899 -2.7557899 -3.4215533 0.85503534 -0.18195799 -10.937737 -2.7557899 0 582200 -2.7557927 -2.7557927 1.6086897 2.5373777 2.1398504 0.14884086 -2.7557927 0 582300 -2.7558499 -2.7558499 -0.091122653 -0.12708824 0.11333667 -0.25961639 -2.7558499 0 582400 -2.75585 -2.75585 -0.032776295 -0.027380302 0.011107712 -0.082056295 -2.75585 0 582500 -2.75585 -2.75585 -0.00084115483 0.00057684714 -0.0012310719 -0.0018692398 -2.75585 0 582586 -2.75585 -2.75585 2.051397e-05 -8.7286101e-05 9.1498819e-05 5.7329192e-05 -2.75585 0 Loop time of 0.977233 on 1 procs for 387 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75578993279 -2.75584999475 -2.75584999475 Force two-norm initial, final = 0.0157265 2.68099e-07 Force max component initial, final = 0.0152145 1.2724e-07 Final line search alpha, max atom move = 0.5 6.36198e-08 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93269 | 0.93269 | 0.93269 | 0.0 | 95.44 Neigh | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.08 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 1.08 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.04 Other | | 0.03272 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582586 -2.7568868 -2.7568868 -3.8235717 1.3682922 -0.1409112 -12.698096 -2.7568868 0 582600 -2.7569567 -2.7569567 0.25763001 -0.74835205 1.3330401 0.18820194 -2.7569567 0 582700 -2.7569712 -2.7569712 -0.59408222 -0.74206685 -0.94174924 -0.098430567 -2.7569712 0 582800 -2.7569726 -2.7569726 0.049755845 0.15917295 -0.045220093 0.035314677 -2.7569726 0 582900 -2.7569727 -2.7569727 0.013394304 0.0022900252 0.053220085 -0.0153272 -2.7569727 0 583000 -2.7569727 -2.7569727 0.012362234 0.03821982 0.028988442 -0.030121559 -2.7569727 0 583100 -2.7569727 -2.7569727 -0.0019806838 -0.0024154088 -0.00050473655 -0.0030219061 -2.7569727 0 583177 -2.7569727 -2.7569727 0.00027641446 0.00028931157 3.7553668e-05 0.00050237815 -2.7569727 0 Loop time of 1.23767 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 = -2.75688677701 -2.75697274817 -2.75697274817 Force two-norm initial, final = 0.0183381 8.18451e-07 Force max component initial, final = 0.0176576 6.986e-07 Final line search alpha, max atom move = 1 6.986e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1705 | 1.1705 | 1.1705 | 0.0 | 94.57 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.07 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 1.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.05 Other | | 0.04996 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583177 -2.7582049 -2.7582049 -4.9055635 0.87641508 -0.211489 -15.381617 -2.7582049 0 583200 -2.7583191 -2.7583191 0.093649075 -0.18452217 -0.098521785 0.56399118 -2.7583191 0 583300 -2.7583287 -2.7583287 0.24693313 -0.012539567 0.30217677 0.45116218 -2.7583287 0 583400 -2.7583291 -2.7583291 0.010031816 0.01119841 0.077224869 -0.05832783 -2.7583291 0 583500 -2.7583291 -2.7583291 -0.025352771 -0.024429934 -0.027544764 -0.024083615 -2.7583291 0 583600 -2.7583292 -2.7583292 -0.0016780855 -0.0013901033 -0.0046557982 0.001011645 -2.7583292 0 583700 -2.7583292 -2.7583292 0.00027890753 0.00032394888 4.8858446e-05 0.00046391525 -2.7583292 0 583800 -2.7583292 -2.7583292 1.1939645e-06 3.5658075e-07 6.5438693e-06 -3.3185565e-06 -2.7583292 0 583858 -2.7583292 -2.7583292 2.2710376e-06 2.2610363e-06 1.5058729e-06 3.0462036e-06 -2.7583292 0 Loop time of 1.89788 on 1 procs for 681 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75820489317 -2.75832917469 -2.75832917469 Force two-norm initial, final = 0.0220909 6.94958e-09 Force max component initial, final = 0.0213815 4.23447e-09 Final line search alpha, max atom move = 1 4.23447e-09 Iterations, force evaluations = 681 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8063 | 1.8063 | 1.8063 | 0.0 | 95.17 Neigh | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.06 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 1.62 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.05897 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 583858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583858 -2.7597551 -2.7597551 -5.0788825 1.6145213 -0.055155179 -16.796013 -2.7597551 0 583900 -2.7599094 -2.7599094 0.047586201 -0.10866894 0.29818672 -0.046759179 -2.7599094 0 584000 -2.7599146 -2.7599146 -0.25785583 -0.33986348 -0.33272002 -0.10098401 -2.7599146 0 584100 -2.7599152 -2.7599152 -0.008320207 -0.010131265 0.030366691 -0.045196048 -2.7599152 0 584200 -2.7599153 -2.7599153 0.0015792639 -0.025341358 0.024516964 0.0055621851 -2.7599153 0 584300 -2.7599153 -2.7599153 0.0015893651 -0.0043803213 0.0010858936 0.008062523 -2.7599153 0 584400 -2.7599153 -2.7599153 -0.0038371537 0.0002415364 0.00193265 -0.013685647 -2.7599153 0 584500 -2.7599153 -2.7599153 0.00018587755 0.00016811207 -4.7620514e-05 0.0004371411 -2.7599153 0 584572 -2.7599153 -2.7599153 2.8438385e-07 3.7116814e-07 1.0057431e-06 -5.2375974e-07 -2.7599153 0 Loop time of 1.78698 on 1 procs for 714 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75975505887 -2.7599153251 -2.7599153251 Force two-norm initial, final = 0.0242281 2.15411e-08 Force max component initial, final = 0.0233372 4.30676e-09 Final line search alpha, max atom move = 0.5 2.15338e-09 Iterations, force evaluations = 714 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6962 | 1.6962 | 1.6962 | 0.0 | 94.92 Neigh | 0.0029793 | 0.0029793 | 0.0029793 | 0.0 | 0.17 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 1.16 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.06631 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 584572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584572 -2.7615505 -2.7615505 -6.1045741 0.79910981 -0.020322106 -19.09251 -2.7615505 0 584600 -2.7617337 -2.7617337 -0.90548039 -0.79500386 -0.91053852 -1.0108988 -2.7617337 0 584700 -2.7617506 -2.7617506 0.020155496 -0.0064315448 0.019845578 0.047052456 -2.7617506 0 584800 -2.7617507 -2.7617507 0.02559144 0.028011061 0.074562967 -0.025799708 -2.7617507 0 584900 -2.7617507 -2.7617507 -0.0059739411 -0.0071328216 -0.0032910221 -0.0074979794 -2.7617507 0 585000 -2.7617507 -2.7617507 6.0935971e-05 4.5634752e-05 9.9340551e-05 3.783261e-05 -2.7617507 0 585100 -2.7617507 -2.7617507 -2.1523303e-05 -2.4636197e-05 -1.3622554e-05 -2.6311159e-05 -2.7617507 0 585200 -2.7617507 -2.7617507 2.6319154e-08 2.6968604e-08 1.9420792e-08 3.2568067e-08 -2.7617507 0 585285 -2.7617507 -2.7617507 -2.8603993e-09 -2.9593046e-09 -3.0010968e-09 -2.6207965e-09 -2.7617507 0 Loop time of 2.5828 on 1 procs for 713 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76155045086 -2.7617506982 -2.7617506982 Force two-norm initial, final = 0.0274106 6.96491e-12 Force max component initial, final = 0.0265148 4.16573e-12 Final line search alpha, max atom move = 1 4.16573e-12 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.48 | 2.48 | 2.48 | 0.0 | 96.02 Neigh | 0.0028417 | 0.0028417 | 0.0028417 | 0.0 | 0.11 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 0.77 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.03 Other | | 0.07905 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 585285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585285 -2.7635519 -2.7635519 -7.1450743 -0.51178422 -0.04551872 -20.87792 -2.7635519 0 585300 -2.7637542 -2.7637542 0.1238793 -1.443495 1.1071239 0.70800899 -2.7637542 0 585400 -2.76379 -2.76379 -0.021656648 -0.3146119 -0.29025942 0.53990137 -2.76379 0 585500 -2.7637903 -2.7637903 0.053924397 0.03590418 0.02984979 0.096019221 -2.7637903 0 585600 -2.7637904 -2.7637904 0.017259448 0.030662696 0.035767137 -0.014651489 -2.7637904 0 585700 -2.7637904 -2.7637904 0.00069489651 0.00062962365 -0.0027887915 0.0042438574 -2.7637904 0 585725 -2.7637904 -2.7637904 5.4418822e-05 -0.00045963683 0.00010920889 0.00051368441 -2.7637904 0 Loop time of 1.957 on 1 procs for 440 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76355185183 -2.76379040121 -2.76379040121 Force two-norm initial, final = 0.0299338 1.09121e-06 Force max component initial, final = 0.0289784 7.13018e-07 Final line search alpha, max atom move = 1 7.13018e-07 Iterations, force evaluations = 440 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8139 | 1.8139 | 1.8139 | 0.0 | 92.69 Neigh | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.10 Comm | 0.044652 | 0.044652 | 0.044652 | 0.0 | 2.28 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.02 Other | | 0.09593 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585725 -2.7656872 -2.7656872 -7.3860224 -1.2537825 -0.050661432 -20.853623 -2.7656872 0 585800 -2.765931 -2.765931 0.14115236 0.00022743792 -0.1942303 0.61745993 -2.765931 0 585900 -2.7659345 -2.7659345 0.17588922 0.15316964 0.064559905 0.30993811 -2.7659345 0 586000 -2.7659346 -2.7659346 0.16782319 0.21820441 0.12132874 0.16393641 -2.7659346 0 586100 -2.7659347 -2.7659347 0.0079351988 -0.010050569 0.036774201 -0.002918035 -2.7659347 0 586200 -2.7659347 -2.7659347 -0.00018391545 0.0019350171 -0.0030054305 0.00051866698 -2.7659347 0 586300 -2.7659347 -2.7659347 -8.6130548e-05 -0.0011250599 0.0013372351 -0.00047056685 -2.7659347 0 586400 -2.7659347 -2.7659347 0.00017671773 0.00037842953 -0.00021077287 0.00036249651 -2.7659347 0 586444 -2.7659347 -2.7659347 -1.4146914e-07 -7.072786e-06 5.3161629e-06 1.3322156e-06 -2.7659347 0 Loop time of 1.58519 on 1 procs for 719 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76568716631 -2.76593468336 -2.76593468336 Force two-norm initial, final = 0.0299886 4.87629e-08 Force max component initial, final = 0.0289274 9.89084e-09 Final line search alpha, max atom move = 0.5 4.94542e-09 Iterations, force evaluations = 719 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 93.86 Neigh | 0.018158 | 0.018158 | 0.018158 | 0.0 | 1.15 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 1.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.04 Other | | 0.05944 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 586444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586444 -2.7677919 -2.7677919 -6.6076451 -1.0799878 0.79906106 -19.542009 -2.7677919 0 586500 -2.7680059 -2.7680059 0.41292973 0.43895509 0.47872229 0.32111182 -2.7680059 0 586600 -2.7680118 -2.7680118 -0.012940146 -0.020603106 -0.065323922 0.047106591 -2.7680118 0 586700 -2.7680119 -2.7680119 -0.012806903 -0.039115188 -0.0081461475 0.0088406265 -2.7680119 0 586800 -2.768012 -2.768012 -1.4555438e-06 0.0049131402 -0.0052678778 0.000350371 -2.768012 0 586900 -2.768012 -2.768012 0.00074821399 0.0039687951 0.0020434575 -0.0037676106 -2.768012 0 587000 -2.768012 -2.768012 0.0043981892 0.0021158843 0.0042809422 0.0067977412 -2.768012 0 587100 -2.768012 -2.768012 -0.00016296805 -0.00045698606 -0.00021051931 0.00017860122 -2.768012 0 587148 -2.768012 -2.768012 2.1704979e-05 5.6721048e-05 3.9836568e-05 -3.144268e-05 -2.768012 0 Loop time of 1.5675 on 1 procs for 704 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 = -2.76779193864 -2.76801196163 -2.76801196163 Force two-norm initial, final = 0.0281319 1.26087e-07 Force max component initial, final = 0.0270919 7.85855e-08 Final line search alpha, max atom move = 0.5 3.92928e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4681 | 1.4681 | 1.4681 | 0.0 | 93.66 Neigh | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.13 Comm | 0.019294 | 0.019294 | 0.019294 | 0.0 | 1.23 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.04 Other | | 0.07732 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587148 -2.7696233 -2.7696233 -5.8234556 -2.4097311 1.4195391 -16.480175 -2.7696233 0 587200 -2.7697727 -2.7697727 0.41447072 -0.038991201 0.46970902 0.81269434 -2.7697727 0 587300 -2.7697791 -2.7697791 0.087025996 0.10466974 0.1549893 0.0014189404 -2.7697791 0 587400 -2.7697797 -2.7697797 0.17004181 0.098302544 0.24221169 0.1696112 -2.7697797 0 587500 -2.7697797 -2.7697797 -0.0069119998 -0.009309296 -0.018051561 0.0066248575 -2.7697797 0 587600 -2.7697798 -2.7697798 0.003571783 0.0061418578 0.0040996424 0.00047384879 -2.7697798 0 587700 -2.7697798 -2.7697798 0.00027091038 0.00051469005 9.7632627e-05 0.00020040846 -2.7697798 0 587800 -2.7697798 -2.7697798 9.7920157e-05 0.00013868612 -4.7955532e-06 0.0001598699 -2.7697798 0 587836 -2.7697798 -2.7697798 0.00024085746 0.00042223661 0.00033071489 -3.0379108e-05 -2.7697798 0 Loop time of 3.04529 on 1 procs for 688 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76962329188 -2.76977975419 -2.76977975419 Force two-norm initial, final = 0.0240012 8.3228e-07 Force max component initial, final = 0.0228354 5.84789e-07 Final line search alpha, max atom move = 1 5.84789e-07 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8955 | 2.8955 | 2.8955 | 0.0 | 95.08 Neigh | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.04 Comm | 0.031735 | 0.031735 | 0.031735 | 0.0 | 1.04 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.02 Other | | 0.116 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587836 -2.7708988 -2.7708988 -4.0281256 -3.2881089 2.3325997 -11.128868 -2.7708988 0 587900 -2.770971 -2.770971 0.20590434 0.10320839 0.31410135 0.20040329 -2.770971 0 588000 -2.7709743 -2.7709743 0.12305093 0.077863457 0.082319258 0.20897008 -2.7709743 0 588100 -2.7709748 -2.7709748 0.097325419 0.19201025 -0.0025038109 0.10246982 -2.7709748 0 588200 -2.770975 -2.770975 -0.01046015 0.00036158095 -0.027406515 -0.0043355171 -2.770975 0 588300 -2.770975 -2.770975 -0.0044647755 -0.0018085757 -0.0053552933 -0.0062304575 -2.770975 0 588400 -2.770975 -2.770975 -0.0010346133 -0.0014451581 -0.00045421409 -0.0012044677 -2.770975 0 588500 -2.770975 -2.770975 -7.7689815e-06 -9.2778594e-06 -8.0294599e-06 -5.9996253e-06 -2.770975 0 588523 -2.770975 -2.770975 2.9666596e-07 -3.19251e-07 9.1537845e-07 2.9387043e-07 -2.770975 0 Loop time of 1.88057 on 1 procs for 687 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77089875452 -2.77097499225 -2.77097499225 Force two-norm initial, final = 0.0169497 1.56683e-09 Force max component initial, final = 0.015414 1.2673e-09 Final line search alpha, max atom move = 1 1.2673e-09 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7984 | 1.7984 | 1.7984 | 0.0 | 95.63 Neigh | 0.0034862 | 0.0034862 | 0.0034862 | 0.0 | 0.19 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 0.99 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.04 Other | | 0.0592 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 588523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588523 -2.7714092 -2.7714092 -1.5836611 -3.9456537 3.334884 -4.1402137 -2.7714092 0 588600 -2.771419 -2.771419 0.2881316 0.54938387 0.13968766 0.17532329 -2.771419 0 588700 -2.7714192 -2.7714192 0.00098638466 -0.0014212991 0.011571108 -0.0071906552 -2.7714192 0 588800 -2.7714192 -2.7714192 -0.004076939 -0.001377672 -0.018098798 0.0072456534 -2.7714192 0 588900 -2.7714192 -2.7714192 -5.0967273e-05 0.00028844466 7.7924429e-05 -0.00051927091 -2.7714192 0 588993 -2.7714192 -2.7714192 5.4326374e-06 -1.065596e-05 -0.00013959814 0.00016655202 -2.7714192 0 Loop time of 1.07523 on 1 procs for 470 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77140916236 -2.77141920588 -2.77141920588 Force two-norm initial, final = 0.0093077 3.04394e-07 Force max component initial, final = 0.00573262 2.30616e-07 Final line search alpha, max atom move = 1 2.30616e-07 Iterations, force evaluations = 470 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 1.16 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.04 Other | | 0.05611 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 588993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588993 -2.7711279 -2.7711279 0.9862181 -4.1916604 4.1231573 3.0271575 -2.7711279 0 589000 -2.7711324 -2.7711324 -0.31041329 -0.30932841 -0.43455426 -0.18735719 -2.7711324 0 589100 -2.7711338 -2.7711338 0.0081863836 0.015022337 -0.0104531 0.019989914 -2.7711338 0 589200 -2.7711338 -2.7711338 0.0012190314 0.0042695086 0.0018774744 -0.0024898889 -2.7711338 0 589300 -2.7711338 -2.7711338 0.002611626 0.0030713148 0.0040385496 0.00072501357 -2.7711338 0 589353 -2.7711338 -2.7711338 0.00025489715 -4.3345255e-05 0.00032381874 0.00048421796 -2.7711338 0 Loop time of 0.782402 on 1 procs for 360 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 = -2.77112790176 -2.77113383607 -2.77113383607 Force two-norm initial, final = 0.00923259 8.17861e-07 Force max component initial, final = 0.00580326 6.7037e-07 Final line search alpha, max atom move = 1 6.7037e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74242 | 0.74242 | 0.74242 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093365 | 0.0093365 | 0.0093365 | 0.0 | 1.19 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.04 Other | | 0.03023 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 589353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589353 -2.7702774 -2.7702774 3.1814038 -3.5883459 4.4889432 8.6436142 -2.7702774 0 589400 -2.7703127 -2.7703127 0.12296125 0.6981553 0.048236017 -0.37750757 -2.7703127 0 589500 -2.7703153 -2.7703153 0.16480727 -0.016708698 0.22778625 0.28334427 -2.7703153 0 589600 -2.7703156 -2.7703156 -0.015149724 0.023378395 0.024181524 -0.093009091 -2.7703156 0 589700 -2.7703157 -2.7703157 -0.014217925 -0.014903828 -0.020428051 -0.0073218962 -2.7703157 0 589800 -2.7703157 -2.7703157 -0.0029046246 -0.0088237612 0.0043219334 -0.004212046 -2.7703157 0 589900 -2.7703157 -2.7703157 0.0025489416 0.0008654664 0.0036636529 0.0031177054 -2.7703157 0 590000 -2.7703157 -2.7703157 -0.00032121464 -0.00029108519 -0.0004818794 -0.00019067934 -2.7703157 0 590059 -2.7703157 -2.7703157 -6.212355e-07 6.0979575e-07 -1.0806535e-07 -2.3654369e-06 -2.7703157 0 Loop time of 1.66579 on 1 procs for 706 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77027741613 -2.77031566441 -2.77031566441 Force two-norm initial, final = 0.0147634 2.12426e-07 Force max component initial, final = 0.0119676 4.01271e-08 Final line search alpha, max atom move = 0.5 2.00636e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5426 | 1.5426 | 1.5426 | 0.0 | 92.61 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.10 Comm | 0.031328 | 0.031328 | 0.031328 | 0.0 | 1.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.04 Other | | 0.08937 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590059 -2.7691567 -2.7691567 4.1280339 -3.6995502 4.3943826 11.689269 -2.7691567 0 590100 -2.7692195 -2.7692195 -0.033406219 0.16566036 -0.81265276 0.54677374 -2.7692195 0 590200 -2.7692266 -2.7692266 -0.39727269 -0.076874633 -0.7748295 -0.34011395 -2.7692266 0 590300 -2.7692275 -2.7692275 -0.0062131146 0.065355205 -0.054705597 -0.029288951 -2.7692275 0 590400 -2.7692276 -2.7692276 0.023470723 0.044285113 0.015626869 0.010500186 -2.7692276 0 590500 -2.7692276 -2.7692276 0.017968266 -0.0041272854 0.03836088 0.019671203 -2.7692276 0 590600 -2.7692276 -2.7692276 0.00079979614 0.0013168691 0.0011284212 -4.5901836e-05 -2.7692276 0 590609 -2.7692276 -2.7692276 -1.2690114e-05 -1.9711489e-05 1.4249178e-05 -3.2608032e-05 -2.7692276 0 Loop time of 1.16983 on 1 procs for 550 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 = -2.76915669157 -2.7692275976 -2.7692275976 Force two-norm initial, final = 0.0185993 7.38831e-08 Force max component initial, final = 0.0161877 4.51531e-08 Final line search alpha, max atom move = 1 4.51531e-08 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 94.70 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.14 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 1.24 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.04528 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590609 -2.7679968 -2.7679968 4.4244563 -3.1587508 3.9478005 12.484319 -2.7679968 0 590700 -2.76807 -2.76807 -0.047948825 0.2638091 -0.44884795 0.041192373 -2.76807 0 590800 -2.7680714 -2.7680714 -0.046162766 -0.016930923 -0.070598351 -0.050959022 -2.7680714 0 590900 -2.7680714 -2.7680714 -0.034845285 -0.053439647 -0.008009419 -0.04308679 -2.7680714 0 591000 -2.7680714 -2.7680714 -0.0036510682 -0.0021665535 -0.0031827067 -0.0056039444 -2.7680714 0 591100 -2.7680714 -2.7680714 -0.00016425994 -0.00028103873 -0.00020197098 -9.7701209e-06 -2.7680714 0 591200 -2.7680714 -2.7680714 -5.0396846e-06 -1.2696755e-05 -2.1488394e-05 1.9066095e-05 -2.7680714 0 591258 -2.7680714 -2.7680714 -2.2541446e-05 -2.7315803e-05 -2.1122663e-05 -1.918587e-05 -2.7680714 0 Loop time of 1.4372 on 1 procs for 649 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 = -2.76799683935 -2.76807143492 -2.76807143492 Force two-norm initial, final = 0.0192675 5.56152e-08 Force max component initial, final = 0.0172937 3.78547e-08 Final line search alpha, max atom move = 1 3.78547e-08 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 94.57 Neigh | 0.0025551 | 0.0025551 | 0.0025551 | 0.0 | 0.18 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 1.23 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.05 Other | | 0.05714 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591258 -2.7669219 -2.7669219 4.1634956 -2.5946652 3.3459856 11.739167 -2.7669219 0 591300 -2.7669852 -2.7669852 -1.1281219 -1.6911653 -0.58901113 -1.1041894 -2.7669852 0 591400 -2.7669871 -2.7669871 0.0088908874 0.011491762 0.009196261 0.0059846393 -2.7669871 0 591500 -2.7669871 -2.7669871 -0.0096393849 -0.0090537837 -0.0050421152 -0.014822256 -2.7669871 0 591600 -2.7669871 -2.7669871 2.3234372e-05 -8.9869378e-06 3.3022258e-05 4.5667795e-05 -2.7669871 0 591610 -2.7669871 -2.7669871 1.8137516e-05 1.7496517e-05 7.0141151e-06 2.9901916e-05 -2.7669871 0 Loop time of 1.37837 on 1 procs for 352 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76692186499 -2.76698706547 -2.76698706547 Force two-norm initial, final = 0.0178628 8.24815e-08 Force max component initial, final = 0.016266 4.1431e-08 Final line search alpha, max atom move = 1 4.1431e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3331 | 1.3331 | 1.3331 | 0.0 | 96.71 Neigh | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.12 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 0.74 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.03 Other | | 0.03286 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591610 -2.7660143 -2.7660143 3.3684651 -2.3335097 2.4996418 9.939263 -2.7660143 0 591700 -2.7660604 -2.7660604 -0.33477512 -0.10295899 -0.5718583 -0.32950806 -2.7660604 0 591800 -2.7660609 -2.7660609 -0.018813396 -0.051817416 0.010739694 -0.015362467 -2.7660609 0 591900 -2.7660609 -2.7660609 0.0027449324 0.018118985 -0.0064978796 -0.0033863086 -2.7660609 0 592000 -2.766061 -2.766061 -0.002167529 -0.0056633942 -0.0038414464 0.0030022536 -2.766061 0 592100 -2.766061 -2.766061 0.0021775807 0.0012546447 0.0016462662 0.0036318313 -2.766061 0 592185 -2.766061 -2.766061 -8.1633966e-05 0.00019830958 0.00010592053 -0.00054913201 -2.766061 0 Loop time of 1.3805 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76601430869 -2.76606095415 -2.76606095415 Force two-norm initial, final = 0.015046 8.37653e-07 Force max component initial, final = 0.0137758 7.61064e-07 Final line search alpha, max atom move = 1 7.61064e-07 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 94.62 Neigh | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.14 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 1.22 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.04 Other | | 0.05484 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592185 -2.765315 -2.765315 2.5574122 -1.5693482 1.5797313 7.6618536 -2.765315 0 592200 -2.7653393 -2.7653393 0.62332275 0.96388069 -0.19562716 1.1017147 -2.7653393 0 592300 -2.7653426 -2.7653426 0.11098169 0.19718754 0.014470393 0.12128713 -2.7653426 0 592400 -2.7653428 -2.7653428 0.0092400999 -0.0028478863 0.025631801 0.0049363846 -2.7653428 0 592500 -2.7653428 -2.7653428 0.004581482 -0.014284344 0.01231362 0.01571517 -2.7653428 0 592600 -2.7653428 -2.7653428 -0.000256475 -0.0054717023 0.00027600675 0.0044262706 -2.7653428 0 592700 -2.7653428 -2.7653428 -0.00035145753 0.00090767517 -0.00034059307 -0.0016214547 -2.7653428 0 592800 -2.7653428 -2.7653428 5.885178e-05 -1.3971484e-05 4.5292414e-05 0.00014523441 -2.7653428 0 592829 -2.7653428 -2.7653428 -1.2014158e-05 -1.8473531e-05 -1.338453e-05 -4.1844121e-06 -2.7653428 0 Loop time of 1.49742 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76531499889 -2.76534278169 -2.76534278169 Force two-norm initial, final = 0.0114291 3.57057e-08 Force max component initial, final = 0.0106217 2.56157e-08 Final line search alpha, max atom move = 0.5 1.28078e-08 Iterations, force evaluations = 644 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 94.56 Neigh | 0.0019903 | 0.0019903 | 0.0019903 | 0.0 | 0.13 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 1.25 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.04 Other | | 0.05991 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592829 -2.7648406 -2.7648406 2.0155538 -0.71660873 1.5077928 5.2554773 -2.7648406 0 592900 -2.7648534 -2.7648534 -0.14880647 0.14417139 0.11434392 -0.70493471 -2.7648534 0 593000 -2.7648538 -2.7648538 -0.049007323 -0.060540595 -0.046059378 -0.040421996 -2.7648538 0 593100 -2.7648538 -2.7648538 -0.0027202702 -0.014666302 -0.029809627 0.036315119 -2.7648538 0 593200 -2.7648538 -2.7648538 7.2564044e-06 4.6849362e-05 -3.6035328e-05 1.0955179e-05 -2.7648538 0 593209 -2.7648538 -2.7648538 1.2252248e-05 5.3185078e-05 -2.7716961e-05 1.1288628e-05 -2.7648538 0 Loop time of 0.897511 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76484060556 -2.76485375772 -2.76485375772 Force two-norm initial, final = 0.00789247 1.11972e-07 Force max component initial, final = 0.007287 7.37557e-08 Final line search alpha, max atom move = 0.5 3.68778e-08 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84898 | 0.84898 | 0.84898 | 0.0 | 94.59 Neigh | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.13 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 1.23 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.05 Other | | 0.03577 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 593209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593209 -2.7646001 -2.7646001 0.90833674 -0.45191811 0.6262485 2.5506798 -2.7646001 0 593300 -2.7646032 -2.7646032 -0.0077578445 -0.011789916 -0.0094767923 -0.0020068254 -2.7646032 0 593400 -2.7646032 -2.7646032 0.0022525461 -0.00082907899 0.0048267102 0.0027600072 -2.7646032 0 593500 -2.7646032 -2.7646032 0.00026414775 -6.6670102e-05 0.00080785881 5.1254542e-05 -2.7646032 0 593600 -2.7646032 -2.7646032 0.00040228483 0.00037659414 0.00046634591 0.00036391443 -2.7646032 0 593700 -2.7646032 -2.7646032 -8.3184663e-07 2.0327337e-06 -2.3878445e-07 -4.2894891e-06 -2.7646032 0 593726 -2.7646032 -2.7646032 5.4668697e-06 2.5888811e-06 7.5513171e-06 6.2604109e-06 -2.7646032 0 Loop time of 1.73344 on 1 procs for 517 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76460013564 -2.76460324169 -2.76460324169 Force two-norm initial, final = 0.003813 1.40856e-08 Force max component initial, final = 0.00353715 1.04724e-08 Final line search alpha, max atom move = 1 1.04724e-08 Iterations, force evaluations = 517 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.612 | 1.612 | 1.612 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027249 | 0.027249 | 0.027249 | 0.0 | 1.57 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Other | | 0.09361 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 593726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593726 -2.7646086 -2.7646086 -0.037069412 0.15610396 -0.13903281 -0.12827939 -2.7646086 0 593800 -2.7646086 -2.7646086 0.00018009427 0.0020789907 0.00067516577 -0.0022138737 -2.7646086 0 593900 -2.7646086 -2.7646086 0.00025785874 0.00040808428 0.00048366451 -0.00011817258 -2.7646086 0 594000 -2.7646086 -2.7646086 0.00042309471 0.00042165228 0.00058027367 0.00026735819 -2.7646086 0 594081 -2.7646086 -2.7646086 -6.478223e-08 -9.3148219e-08 1.3908282e-07 -2.4028129e-07 -2.7646086 0 Loop time of 0.987144 on 1 procs for 355 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76460856947 -2.76460857925 -2.76460857925 Force two-norm initial, final = 0.000343837 2.83894e-08 Force max component initial, final = 0.000216491 6.90195e-09 Final line search alpha, max atom move = 0.5 3.45097e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93068 | 0.93068 | 0.93068 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 2.56 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.03 Other | | 0.03077 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 594081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594081 -2.7648492 -2.7648492 -0.93430878 0.5149848 -0.62478421 -2.6931269 -2.7648492 0 594100 -2.7648524 -2.7648524 -0.43030169 -0.35337193 -0.62957345 -0.30795968 -2.7648524 0 594200 -2.7648528 -2.7648528 0.00040375873 -0.00021840006 -0.0053015814 0.0067312577 -2.7648528 0 594300 -2.7648529 -2.7648529 0.009547272 0.0088537791 0.0021452633 0.017642773 -2.7648529 0 594400 -2.7648529 -2.7648529 0.00061220031 0.0006118888 0.0012942487 -6.9536558e-05 -2.7648529 0 594444 -2.7648529 -2.7648529 -1.0225177e-08 1.330448e-07 -6.3882529e-08 -9.9837806e-08 -2.7648529 0 Loop time of 0.843018 on 1 procs for 363 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76484918904 -2.76485285244 -2.76485285244 Force two-norm initial, final = 0.00402806 8.11242e-09 Force max component initial, final = 0.00373492 1.79983e-09 Final line search alpha, max atom move = 0.5 8.99914e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78998 | 0.78998 | 0.78998 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 2.60 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.04 Other | | 0.03072 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 594444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594444 -2.7653211 -2.7653211 -1.9692886 0.73651204 -1.4530639 -5.1913139 -2.7653211 0 594500 -2.7653346 -2.7653346 -0.07501955 -0.038282264 -0.11031775 -0.076458642 -2.7653346 0 594600 -2.765335 -2.765335 0.013427152 0.030458029 0.0049414442 0.0048819825 -2.765335 0 594700 -2.765335 -2.765335 0.00030006458 0.00081908016 -0.00058150612 0.00066261969 -2.765335 0 594748 -2.765335 -2.765335 3.6203762e-05 5.3519083e-05 1.4970282e-05 4.012192e-05 -2.765335 0 Loop time of 0.75356 on 1 procs for 304 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76532112761 -2.76533499378 -2.76533499378 Force two-norm initial, final = 0.0077919 1.24768e-07 Force max component initial, final = 0.00719899 7.42048e-08 Final line search alpha, max atom move = 1 7.42048e-08 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71833 | 0.71833 | 0.71833 | 0.0 | 95.32 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.11 Comm | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 1.08 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.04 Other | | 0.02587 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 594748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594748 -2.7660153 -2.7660153 -2.4020394 1.5240152 -1.4434619 -7.2866714 -2.7660153 0 594800 -2.7660413 -2.7660413 -0.36583303 -0.65966728 -0.14527047 -0.29256133 -2.7660413 0 594900 -2.766043 -2.766043 -0.1368935 -0.21552814 -0.084936358 -0.11021601 -2.766043 0 595000 -2.7660431 -2.7660431 -0.045547948 -0.048386558 -0.047129283 -0.041128003 -2.7660431 0 595100 -2.7660431 -2.7660431 0.00163223 0.0041139058 0.0035752791 -0.0027924949 -2.7660431 0 595200 -2.7660431 -2.7660431 0.0040864824 0.0056420596 0.0016871943 0.0049301934 -2.7660431 0 595300 -2.7660431 -2.7660431 -1.7812052e-05 -0.0010173692 -5.5669467e-05 0.0010196025 -2.7660431 0 595304 -2.7660431 -2.7660431 0.00020873089 0.00020059978 -0.00010227479 0.00052786766 -2.7660431 0 Loop time of 1.22793 on 1 procs for 556 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76601526459 -2.766043149 -2.766043149 Force two-norm initial, final = 0.0108656 8.49611e-07 Force max component initial, final = 0.0101033 7.31934e-07 Final line search alpha, max atom move = 1 7.31934e-07 Iterations, force evaluations = 556 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 94.94 Neigh | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.08 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 1.19 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.04581 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 595304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595304 -2.7669153 -2.7669153 -2.726824 2.6317213 -2.1177349 -8.6944584 -2.7669153 0 595400 -2.7669573 -2.7669573 -0.15685218 -0.31320615 -0.037783097 -0.1195673 -2.7669573 0 595500 -2.7669582 -2.7669582 -0.002455679 0.011619297 -0.032027068 0.013040734 -2.7669582 0 595600 -2.7669582 -2.7669582 0.011870469 0.014945554 -0.0021870634 0.022852915 -2.7669582 0 595700 -2.7669582 -2.7669582 0.0044165536 0.0090990272 0.0075434983 -0.0033928648 -2.7669582 0 595800 -2.7669582 -2.7669582 0.0058121588 0.011427046 -0.0055506607 0.011560091 -2.7669582 0 595900 -2.7669582 -2.7669582 0.00044058584 -0.00058232036 0.00083800762 0.0010660703 -2.7669582 0 595922 -2.7669582 -2.7669582 0.00015342529 0.00038992838 -0.00025771323 0.00032806073 -2.7669582 0 Loop time of 1.31751 on 1 procs for 618 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76691530866 -2.76695818664 -2.76695818664 Force two-norm initial, final = 0.0133764 8.19995e-07 Force max component initial, final = 0.0120531 5.40392e-07 Final line search alpha, max atom move = 1 5.40392e-07 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2487 | 1.2487 | 1.2487 | 0.0 | 94.78 Neigh | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.17 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 1.22 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.04988 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595922 -2.7679678 -2.7679678 -3.733347 2.3515949 -2.9706011 -10.581035 -2.7679678 0 596000 -2.7680273 -2.7680273 0.54679803 0.87127399 0.69202389 0.077096216 -2.7680273 0 596100 -2.7680306 -2.7680306 -0.24419714 -0.59958994 -0.16623147 0.033229977 -2.7680306 0 596200 -2.7680311 -2.7680311 0.045663567 0.1179211 0.030935847 -0.011866245 -2.7680311 0 596300 -2.7680312 -2.7680312 0.011243822 0.016423766 0.013247364 0.0040603352 -2.7680312 0 596400 -2.7680312 -2.7680312 -0.0013329612 -0.0013747067 -0.0011093782 -0.0015147988 -2.7680312 0 596500 -2.7680312 -2.7680312 0.00023197503 -0.00050329314 -0.00064285284 0.0018420711 -2.7680312 0 596600 -2.7680312 -2.7680312 1.1295906e-05 -1.2289593e-05 -1.5415483e-05 6.1592794e-05 -2.7680312 0 596628 -2.7680312 -2.7680312 -4.2604419e-08 7.6081537e-06 -8.2949834e-06 5.5901645e-07 -2.7680312 0 Loop time of 1.6229 on 1 procs for 706 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76796776312 -2.76803118689 -2.76803118689 Force two-norm initial, final = 0.0160879 2.33554e-08 Force max component initial, final = 0.0146654 1.14941e-08 Final line search alpha, max atom move = 0.5 5.74706e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 94.08 Neigh | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.07 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 1.20 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.04 Other | | 0.07455 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596628 -2.7691103 -2.7691103 -3.9261133 2.8165974 -3.4770036 -11.117934 -2.7691103 0 596700 -2.769175 -2.769175 0.20335524 -0.21893062 -0.027085892 0.85608222 -2.769175 0 596800 -2.7691786 -2.7691786 0.21460989 -0.13031409 0.53459735 0.23954642 -2.7691786 0 596900 -2.769179 -2.769179 -0.0098524959 0.031665385 0.004133361 -0.065356234 -2.769179 0 597000 -2.769179 -2.769179 -0.0017613348 0.0012675281 0.0044370123 -0.010988545 -2.769179 0 597100 -2.7691791 -2.7691791 -0.0066628364 -0.0054469368 -0.0066099608 -0.0079316117 -2.7691791 0 597133 -2.7691791 -2.7691791 0.00010776596 -0.00039840592 -0.00012495469 0.00084665849 -2.7691791 0 Loop time of 1.14397 on 1 procs for 505 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76911033001 -2.76917906158 -2.76917906158 Force two-norm initial, final = 0.0171415 1.3401e-06 Force max component initial, final = 0.015405 1.1732e-06 Final line search alpha, max atom move = 1 1.1732e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 94.90 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.07 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 1.19 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.04323 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 597133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597133 -2.7701772 -2.7701772 -3.5990332 3.3007211 -3.861611 -10.23621 -2.7701772 0 597200 -2.770236 -2.770236 -0.59346261 0.14018471 -0.91405187 -1.0065207 -2.770236 0 597300 -2.770238 -2.770238 -0.042183324 -0.042425303 -0.031968452 -0.052156218 -2.770238 0 597400 -2.7702385 -2.7702385 -0.0080473049 0.014333774 -0.030897717 -0.0075779715 -2.7702385 0 597500 -2.7702385 -2.7702385 0.0041953689 0.0053600118 0.003307241 0.0039188537 -2.7702385 0 597600 -2.7702385 -2.7702385 0.0028370002 0.0028519678 0.0090488348 -0.003389802 -2.7702385 0 597700 -2.7702385 -2.7702385 -0.00086423284 0.0013300174 -0.0007030776 -0.0032196384 -2.7702385 0 597800 -2.7702385 -2.7702385 -0.0025587471 -0.0030961023 -0.001702723 -0.002877416 -2.7702385 0 597839 -2.7702385 -2.7702385 -2.4862089e-07 -2.497759e-06 1.3011675e-06 4.5072889e-07 -2.7702385 0 Loop time of 1.60254 on 1 procs for 706 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77017716004 -2.77023846143 -2.77023846143 Force two-norm initial, final = 0.0163152 1.23833e-07 Force max component initial, final = 0.0141793 2.58098e-08 Final line search alpha, max atom move = 0.5 1.29049e-08 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 94.98 Neigh | 0.003263 | 0.003263 | 0.003263 | 0.0 | 0.20 Comm | 0.018542 | 0.018542 | 0.018542 | 0.0 | 1.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.04 Other | | 0.05776 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597839 -2.7709766 -2.7709766 -2.7758094 3.2536332 -4.0651673 -7.5158942 -2.7709766 0 597900 -2.7710083 -2.7710083 0.21385651 -0.12232999 -0.11592907 0.87982859 -2.7710083 0 598000 -2.7710089 -2.7710089 -0.0002288451 -0.0052109106 0.00013099699 0.0043933783 -2.7710089 0 598100 -2.7710089 -2.7710089 0.00083729614 0.0019034209 0.0040361574 -0.0034276899 -2.7710089 0 598200 -2.7710089 -2.7710089 0.0011768001 0.0023506166 0.0014373739 -0.00025759036 -2.7710089 0 598277 -2.7710089 -2.7710089 0.00042523876 -4.1021347e-05 0.00062046994 0.00069626767 -2.7710089 0 Loop time of 0.899364 on 1 procs for 438 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 = -2.77097661535 -2.77100888233 -2.77100888233 Force two-norm initial, final = 0.012995 1.30307e-06 Force max component initial, final = 0.0104083 9.6426e-07 Final line search alpha, max atom move = 1 9.6426e-07 Iterations, force evaluations = 438 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84948 | 0.84948 | 0.84948 | 0.0 | 94.45 Neigh | 0.0022302 | 0.0022302 | 0.0022302 | 0.0 | 0.25 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 1.26 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.05 Other | | 0.03587 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598277 -2.7712206 -2.7712206 -0.34665139 4.1835377 -3.4665796 -1.7569122 -2.7712206 0 598300 -2.7712236 -2.7712236 0.026970744 0.036776701 -0.065881554 0.11001709 -2.7712236 0 598400 -2.7712237 -2.7712237 0.0092921102 0.011690554 0.020960078 -0.004774302 -2.7712237 0 598500 -2.7712237 -2.7712237 -0.0008612859 -0.00099864472 -0.00095942367 -0.00062578931 -2.7712237 0 598583 -2.7712237 -2.7712237 4.7078635e-06 -3.9494092e-05 -1.9923892e-05 7.3541574e-05 -2.7712237 0 Loop time of 0.65892 on 1 procs for 306 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 = -2.77122055107 -2.77122373854 -2.77122373854 Force two-norm initial, final = 0.00794957 1.28175e-07 Force max component initial, final = 0.00579245 1.01828e-07 Final line search alpha, max atom move = 1 1.01828e-07 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62416 | 0.62416 | 0.62416 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081987 | 0.0081987 | 0.0081987 | 0.0 | 1.24 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.05 Other | | 0.02619 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598583 -2.7706939 -2.7706939 1.9344627 4.0564794 -3.3818519 5.1287607 -2.7706939 0 598600 -2.7707058 -2.7707058 0.66358619 0.67777379 0.70827728 0.60470751 -2.7707058 0 598700 -2.7707079 -2.7707079 0.17947798 0.15370348 -0.018415903 0.40314635 -2.7707079 0 598800 -2.7707082 -2.7707082 0.011101456 0.011856518 -0.041858855 0.063306705 -2.7707082 0 598900 -2.7707082 -2.7707082 -0.010221468 -0.02724181 -0.014301184 0.010878591 -2.7707082 0 599000 -2.7707082 -2.7707082 0.0044117543 0.0035413357 0.0067097551 0.0029841721 -2.7707082 0 599100 -2.7707082 -2.7707082 -0.00030189436 0.00017477112 -0.0012345635 0.00015410929 -2.7707082 0 599108 -2.7707082 -2.7707082 0.00037655515 1.2777861e-05 0.0004025494 0.00071433817 -2.7707082 0 Loop time of 1.11459 on 1 procs for 525 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 = -2.77069394007 -2.77070822845 -2.77070822845 Force two-norm initial, final = 0.0103887 1.17698e-06 Force max component initial, final = 0.00710102 9.8901e-07 Final line search alpha, max atom move = 1 9.8901e-07 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 94.65 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 1.25 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.05 Other | | 0.04429 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599108 -2.7693758 -2.7693758 4.7813603 3.769934 -2.6766482 13.250795 -2.7693758 0 599200 -2.7694612 -2.7694612 -0.17904042 -0.17316427 0.29129845 -0.65525544 -2.7694612 0 599300 -2.769462 -2.769462 -0.075901267 -0.11762861 -0.064476785 -0.045598408 -2.769462 0 599400 -2.769462 -2.769462 0.028735024 0.0072097065 0.032277463 0.046717902 -2.769462 0 599500 -2.769462 -2.769462 -0.0032212295 -0.014946856 0.010179027 -0.00489586 -2.769462 0 599600 -2.769462 -2.769462 -0.015357447 -0.028353385 -0.00720552 -0.010513435 -2.769462 0 599700 -2.769462 -2.769462 -0.0031765696 -0.0074485664 0.0025003879 -0.0045815304 -2.769462 0 599800 -2.769462 -2.769462 8.9243291e-05 -0.0033546555 0.0037631826 -0.00014079727 -2.769462 0 599900 -2.769462 -2.769462 0.0014417904 0.00091937483 0.0010501293 0.0023558672 -2.769462 0 600000 -2.769462 -2.769462 0.00026608527 0.00039311785 0.00042527178 -2.0133808e-05 -2.769462 0 600100 -2.769462 -2.769462 -5.1744852e-06 1.1931216e-06 4.0322367e-07 -1.7119801e-05 -2.769462 0 600165 -2.769462 -2.769462 6.9055058e-09 -2.4163219e-07 2.26893e-07 3.5455712e-08 -2.769462 0 Loop time of 2.44415 on 1 procs for 1057 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76937584554 -2.76946204247 -2.76946204247 Force two-norm initial, final = 0.0201099 3.9872e-09 Force max component initial, final = 0.0183486 7.85847e-10 Final line search alpha, max atom move = 0.5 3.92923e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3234 | 2.3234 | 2.3234 | 0.0 | 95.06 Neigh | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.08 Comm | 0.028106 | 0.028106 | 0.028106 | 0.0 | 1.15 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.04 Other | | 0.08943 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600165 -2.7675042 -2.7675042 6.5260366 1.9121411 -1.8359352 19.501904 -2.7675042 0 600200 -2.7676737 -2.7676737 0.27627334 -1.398878 0.23633805 1.99136 -2.7676737 0 600300 -2.7676836 -2.7676836 -0.13586285 0.51684236 -0.61277338 -0.31165752 -2.7676836 0 600400 -2.767685 -2.767685 0.0030247134 -0.10568921 0.068042007 0.046721341 -2.767685 0 600500 -2.7676851 -2.7676851 0.010211422 0.050752817 -0.0094166126 -0.010701938 -2.7676851 0 600600 -2.7676851 -2.7676851 0.030846295 0.049741619 0.021245645 0.02155162 -2.7676851 0 600700 -2.7676851 -2.7676851 0.00090832381 0.0011363231 0.00062060738 0.00096804094 -2.7676851 0 600800 -2.7676851 -2.7676851 0.00049983475 0.000825878 0.00024656583 0.00042706042 -2.7676851 0 600872 -2.7676851 -2.7676851 2.7562617e-08 1.9822886e-07 -2.0258541e-07 8.7044403e-08 -2.7676851 0 Loop time of 2.1471 on 1 procs for 707 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7675042193 -2.76768509859 -2.76768509859 Force two-norm initial, final = 0.028326 1.70431e-08 Force max component initial, final = 0.027013 3.91675e-09 Final line search alpha, max atom move = 0.5 1.95837e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.052 | 2.052 | 2.052 | 0.0 | 95.57 Neigh | 0.016343 | 0.016343 | 0.016343 | 0.0 | 0.76 Comm | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.88 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.03 Other | | 0.05912 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 600872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600872 -2.765367 -2.765367 8.2305948 1.3124636 -0.93807537 24.317396 -2.765367 0 600900 -2.7656049 -2.7656049 1.2046391 1.1954727 2.1829845 0.23546001 -2.7656049 0 601000 -2.7656264 -2.7656264 -0.23337429 -0.16870494 0.027535367 -0.5589533 -2.7656264 0 601100 -2.7656267 -2.7656267 -0.011644226 0.044859616 -0.010012671 -0.069779624 -2.7656267 0 601200 -2.7656267 -2.7656267 0.00056238933 0.0017046774 -0.00017741745 0.00015990805 -2.7656267 0 601300 -2.7656267 -2.7656267 3.0128483e-05 0.00023207771 4.7853901e-05 -0.00018954616 -2.7656267 0 601365 -2.7656267 -2.7656267 5.2193277e-06 1.4574936e-05 -2.1905272e-05 2.2988319e-05 -2.7656267 0 Loop time of 1.12546 on 1 procs for 493 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76536702687 -2.76562666829 -2.76562666829 Force two-norm initial, final = 0.0350258 6.61567e-08 Force max component initial, final = 0.033697 3.1852e-08 Final line search alpha, max atom move = 0.5 1.5926e-08 Iterations, force evaluations = 493 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 93.87 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.37 Comm | 0.022941 | 0.022941 | 0.022941 | 0.0 | 2.04 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.04 Other | | 0.04133 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 601365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601365 -2.7632331 -2.7632331 9.1285616 1.3082668 -0.0050771691 26.082495 -2.7632331 0 601400 -2.763508 -2.763508 -0.43077216 -1.5715172 -0.29106898 0.57026973 -2.763508 0 601500 -2.7635219 -2.7635219 -0.0068537457 -0.0073950118 0.0037677478 -0.016933973 -2.7635219 0 601600 -2.7635219 -2.7635219 0.0076259401 0.0011720145 -0.016905524 0.03861133 -2.7635219 0 601700 -2.7635219 -2.7635219 0.0051670083 -0.0010275488 0.0087065445 0.0078220291 -2.7635219 0 601800 -2.7635219 -2.7635219 -0.0055330509 -0.0047122253 -0.008787666 -0.0030992615 -2.7635219 0 601900 -2.7635219 -2.7635219 -0.00030821823 -0.00028541707 -0.00066835505 2.9117437e-05 -2.7635219 0 602000 -2.7635219 -2.7635219 -3.4234679e-06 -9.6357051e-06 -2.6114154e-05 2.5479456e-05 -2.7635219 0 602072 -2.7635219 -2.7635219 8.7772963e-08 2.8770218e-08 1.9344223e-07 4.1106437e-08 -2.7635219 0 Loop time of 1.72191 on 1 procs for 707 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76323311754 -2.76352194832 -2.76352194832 Force two-norm initial, final = 0.0375124 5.21994e-09 Force max component initial, final = 0.0361616 1.00342e-09 Final line search alpha, max atom move = 0.5 5.01709e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6049 | 1.6049 | 1.6049 | 0.0 | 93.20 Neigh | 0.0036073 | 0.0036073 | 0.0036073 | 0.0 | 0.21 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 2.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.04 Other | | 0.07701 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 602072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602072 -2.7612552 -2.7612552 8.4214284 -0.090653583 -0.023044369 25.377983 -2.7612552 0 602100 -2.7615095 -2.7615095 0.32550332 0.49101642 0.42569417 0.059799362 -2.7615095 0 602200 -2.7615248 -2.7615248 -0.029921013 -0.045136487 0.0035483932 -0.048174945 -2.7615248 0 602300 -2.7615249 -2.7615249 0.0075081571 0.027391767 0.013422407 -0.018289703 -2.7615249 0 602400 -2.7615249 -2.7615249 0.0034974947 0.0031470304 0.0040129449 0.0033325087 -2.7615249 0 602500 -2.7615249 -2.7615249 -0.00041144078 -0.00055422052 0.00017068524 -0.00085078705 -2.7615249 0 602600 -2.7615249 -2.7615249 -1.1613091e-05 2.6887536e-05 -8.9198064e-05 2.7471254e-05 -2.7615249 0 602651 -2.7615249 -2.7615249 -1.906391e-05 -5.1315177e-05 -7.1922778e-06 1.3157254e-06 -2.7615249 0 Loop time of 1.34878 on 1 procs for 579 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76125524303 -2.7615249271 -2.7615249271 Force two-norm initial, final = 0.0364369 7.33661e-08 Force max component initial, final = 0.0352057 7.12351e-08 Final line search alpha, max atom move = 1 7.12351e-08 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 94.90 Neigh | 0.0028276 | 0.0028276 | 0.0028276 | 0.0 | 0.21 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 1.17 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.04 Other | | 0.04955 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 602651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602651 -2.7595037 -2.7595037 7.8292964 -0.78856402 0.35870731 23.917746 -2.7595037 0 602700 -2.7597292 -2.7597292 0.3769515 0.17850198 0.723789 0.22856352 -2.7597292 0 602800 -2.759736 -2.759736 0.042861956 0.0033527912 0.0099728138 0.11526026 -2.759736 0 602900 -2.7597363 -2.7597363 -0.019560853 -0.14080175 -0.032712411 0.1148316 -2.7597363 0 603000 -2.7597364 -2.7597364 -0.014474443 -0.046082276 -0.0042042354 0.0068631826 -2.7597364 0 603100 -2.7597364 -2.7597364 -0.020085197 -0.023173014 -0.011240809 -0.025841769 -2.7597364 0 603200 -2.7597364 -2.7597364 0.0034130227 0.0055442926 0.0051269673 -0.00043219172 -2.7597364 0 603300 -2.7597364 -2.7597364 -0.00022625411 -0.0013425881 -0.0016030706 0.0022668964 -2.7597364 0 603400 -2.7597364 -2.7597364 -5.3910531e-05 -5.1497176e-05 -6.6567909e-05 -4.3666509e-05 -2.7597364 0 603466 -2.7597364 -2.7597364 -9.9371732e-05 -0.00011376157 3.9033867e-05 -0.00022338749 -2.7597364 0 Loop time of 2.00227 on 1 procs for 815 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75950372587 -2.75973637582 -2.75973637582 Force two-norm initial, final = 0.0343121 3.5471e-07 Force max component initial, final = 0.0331993 3.10066e-07 Final line search alpha, max atom move = 1 3.10066e-07 Iterations, force evaluations = 815 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8913 | 1.8913 | 1.8913 | 0.0 | 94.46 Neigh | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 0.10 Comm | 0.022214 | 0.022214 | 0.022214 | 0.0 | 1.11 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.04 Other | | 0.08571 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 603466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603466 -2.7593824 -2.7593824 1.3576015 0.32607808 -0.47487581 4.2216024 -2.7593824 0 603500 -2.7593903 -2.7593903 0.20286573 0.36919359 0.16731082 0.072092771 -2.7593903 0 603600 -2.7593906 -2.7593906 -0.012176257 -0.020029546 -0.00055584076 -0.015943386 -2.7593906 0 603700 -2.7593906 -2.7593906 0.00018818234 0.0022388105 -0.0010272751 -0.00064698839 -2.7593906 0 603800 -2.7593906 -2.7593906 7.5525255e-06 2.4814094e-05 -2.0646682e-05 1.8490165e-05 -2.7593906 0 603900 -2.7593906 -2.7593906 -3.0761613e-06 -9.7316093e-06 7.7790159e-06 -7.2758906e-06 -2.7593906 0 603983 -2.7593906 -2.7593906 3.176508e-06 4.2228136e-06 -2.1365924e-07 5.5203696e-06 -2.7593906 0 Loop time of 1.213 on 1 procs for 517 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75938235051 -2.75939057942 -2.75939057942 Force two-norm initial, final = 0.00610895 9.76859e-09 Force max component initial, final = 0.00586309 7.66682e-09 Final line search alpha, max atom move = 1 7.66682e-09 Iterations, force evaluations = 517 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01411 | 0.01411 | 0.01411 | 0.0 | 1.16 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.04 Other | | 0.07398 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 603983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603983 -2.7576457 -2.7576457 6.7290972 -0.91475665 0.10731751 20.994731 -2.7576457 0 604000 -2.7578052 -2.7578052 -4.8241616 -4.1707949 -6.1380315 -4.1636583 -2.7578052 0 604100 -2.7578266 -2.7578266 0.10596075 0.029537463 0.13636001 0.15198477 -2.7578266 0 604200 -2.7578278 -2.7578278 0.087964957 0.012309945 0.14751759 0.10406734 -2.7578278 0 604300 -2.7578281 -2.7578281 0.10915047 0.00039024625 0.21802214 0.10903903 -2.7578281 0 604400 -2.7578283 -2.7578283 0.0028139956 -0.00011613583 0.0057418248 0.0028162978 -2.7578283 0 604500 -2.7578283 -2.7578283 0.00039530886 -0.00037544647 0.0018986215 -0.00033724846 -2.7578283 0 604600 -2.7578283 -2.7578283 1.2427065e-05 1.5005707e-05 2.9414039e-05 -7.1385516e-06 -2.7578283 0 604656 -2.7578283 -2.7578283 5.8454512e-07 1.8662634e-06 1.0243892e-06 -1.1370172e-06 -2.7578283 0 Loop time of 1.56538 on 1 procs for 673 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 = -2.757645741 -2.75782827612 -2.75782827612 Force two-norm initial, final = 0.030144 3.68882e-09 Force max component initial, final = 0.0291613 2.59368e-09 Final line search alpha, max atom move = 1 2.59368e-09 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 94.79 Neigh | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.16 Comm | 0.018712 | 0.018712 | 0.018712 | 0.0 | 1.20 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.05956 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 604656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604656 -2.7563724 -2.7563724 5.3499488 -1.3725189 -0.069946238 17.492312 -2.7563724 0 604700 -2.7564972 -2.7564972 0.042991206 -0.088092712 0.17883251 0.038233819 -2.7564972 0 604800 -2.7565032 -2.7565032 0.12213875 0.39714578 -0.020498914 -0.010230624 -2.7565032 0 604900 -2.7565035 -2.7565035 0.023553762 -0.00061192389 0.032195967 0.039077244 -2.7565035 0 605000 -2.7565036 -2.7565036 0.039581085 0.035803987 0.085045667 -0.0021063974 -2.7565036 0 605100 -2.7565036 -2.7565036 0.0025558057 0.0058081582 -0.0025707023 0.004429961 -2.7565036 0 605200 -2.7565036 -2.7565036 7.9744863e-06 2.3649809e-05 -9.6952707e-06 9.968921e-06 -2.7565036 0 605300 -2.7565036 -2.7565036 4.5235269e-07 -4.8578352e-07 -1.9127353e-06 3.7555769e-06 -2.7565036 0 605359 -2.7565036 -2.7565036 -2.3440198e-09 1.0321226e-08 -2.0488886e-08 3.1356004e-09 -2.7565036 0 Loop time of 1.64548 on 1 procs for 703 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75637240238 -2.75650357653 -2.75650357653 Force two-norm initial, final = 0.0251927 6.304e-11 Force max component initial, final = 0.0243086 2.84836e-11 Final line search alpha, max atom move = 0.5 1.42418e-11 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5582 | 1.5582 | 1.5582 | 0.0 | 94.70 Neigh | 0.003345 | 0.003345 | 0.003345 | 0.0 | 0.20 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 1.21 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.04 Other | | 0.06318 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 605359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605359 -2.7553198 -2.7553198 4.709501 -1.0367054 0.13283401 15.032374 -2.7553198 0 605400 -2.7554109 -2.7554109 0.020599593 0.20567631 0.28544304 -0.42932057 -2.7554109 0 605500 -2.7554147 -2.7554147 -0.023900459 -0.032107165 0.010309028 -0.04990324 -2.7554147 0 605600 -2.7554148 -2.7554148 -0.02275936 -0.046243124 0.020233557 -0.042268513 -2.7554148 0 605700 -2.7554148 -2.7554148 -0.006502219 -0.026864785 0.026332662 -0.018974534 -2.7554148 0 605800 -2.7554148 -2.7554148 0.0015617661 0.0026939753 0.0051529733 -0.0031616503 -2.7554148 0 605900 -2.7554148 -2.7554148 0.0028763618 -0.0034773876 0.004153689 0.007952784 -2.7554148 0 606000 -2.7554148 -2.7554148 -0.00012985006 -0.00015432145 -9.9070664e-05 -0.00013615806 -2.7554148 0 606034 -2.7554148 -2.7554148 -9.4120174e-05 -0.00014366974 -6.7939877e-05 -7.0750907e-05 -2.7554148 0 Loop time of 1.53806 on 1 procs for 675 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 = -2.75531977551 -2.75541484688 -2.75541484688 Force two-norm initial, final = 0.0216027 2.42971e-07 Force max component initial, final = 0.0208989 1.99821e-07 Final line search alpha, max atom move = 1 1.99821e-07 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 93.44 Neigh | 0.002497 | 0.002497 | 0.002497 | 0.0 | 0.16 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 1.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.07902 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 606034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606034 -2.7544843 -2.7544843 3.7465589 -0.93171328 0.11716091 12.054229 -2.7544843 0 606100 -2.7545443 -2.7545443 -0.5281414 -1.3027095 -0.6489454 0.36723067 -2.7545443 0 606200 -2.7545462 -2.7545462 0.1010794 0.19230517 0.10657236 0.0043606724 -2.7545462 0 606300 -2.7545462 -2.7545462 -0.03990181 -0.050922892 -0.047564906 -0.021217631 -2.7545462 0 606400 -2.7545462 -2.7545462 0.0017018463 0.0031580434 0.0040778885 -0.002130393 -2.7545462 0 606500 -2.7545462 -2.7545462 0.00095213243 0.00037909734 0.0011578381 0.0013194618 -2.7545462 0 606600 -2.7545462 -2.7545462 1.6340311e-05 3.9892331e-05 -2.2663948e-05 3.1792549e-05 -2.7545462 0 606676 -2.7545462 -2.7545462 2.1971756e-06 6.1161267e-06 -4.3971025e-05 4.4446425e-05 -2.7545462 0 Loop time of 1.526 on 1 procs for 642 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75448430671 -2.7545462203 -2.7545462203 Force two-norm initial, final = 0.0173299 8.80887e-08 Force max component initial, final = 0.0167648 6.18154e-08 Final line search alpha, max atom move = 1 6.18154e-08 Iterations, force evaluations = 642 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4517 | 1.4517 | 1.4517 | 0.0 | 95.13 Neigh | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.11 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 1.13 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.04 Other | | 0.05473 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606676 -2.7538502 -2.7538502 2.8319407 -0.76323142 0.092100438 9.1669529 -2.7538502 0 606700 -2.7538822 -2.7538822 -0.91069727 -0.96004436 -0.83958594 -0.93246151 -2.7538822 0 606800 -2.7538861 -2.7538861 0.22033005 0.22646976 0.62534556 -0.19082516 -2.7538861 0 606900 -2.7538865 -2.7538865 0.022161743 0.04742568 -0.042803806 0.061863355 -2.7538865 0 607000 -2.7538865 -2.7538865 -0.030443989 -0.032609312 -0.0289813 -0.029741355 -2.7538865 0 607100 -2.7538865 -2.7538865 0.0046115494 0.0017078933 0.0013937052 0.01073305 -2.7538865 0 607200 -2.7538865 -2.7538865 -0.00064486797 -0.00096940334 -0.00095968048 -5.5200758e-06 -2.7538865 0 607300 -2.7538865 -2.7538865 -2.6800444e-05 1.2454252e-05 1.671484e-05 -0.00010957042 -2.7538865 0 607382 -2.7538865 -2.7538865 1.348695e-09 -1.5905702e-05 1.4423167e-05 1.4865814e-06 -2.7538865 0 Loop time of 1.59598 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 = -2.75385019802 -2.75388652386 -2.75388652386 Force two-norm initial, final = 0.0131833 6.56801e-08 Force max component initial, final = 0.0127532 2.21339e-08 Final line search alpha, max atom move = 0.5 1.10669e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 94.56 Neigh | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.10 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 1.25 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.05 Other | | 0.06438 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607382 -2.753408 -2.753408 1.9639507 -0.55542289 0.062534404 6.3847405 -2.753408 0 607400 -2.7534235 -2.7534235 -0.2817589 1.3999332 -1.3537409 -0.891469 -2.7534235 0 607500 -2.7534259 -2.7534259 0.045295062 0.045917549 0.06608137 0.023886265 -2.7534259 0 607600 -2.7534259 -2.7534259 -0.0031622837 -0.0080386443 -0.0032331167 0.00178491 -2.7534259 0 607700 -2.7534259 -2.7534259 7.7556237e-05 0.012940016 -0.009304299 -0.003403048 -2.7534259 0 607800 -2.7534259 -2.7534259 0.00016766621 0.00022484608 0.00011806116 0.0001600914 -2.7534259 0 607900 -2.7534259 -2.7534259 -1.4109356e-06 -1.5938615e-06 -3.5884574e-06 9.4951222e-07 -2.7534259 0 607971 -2.7534259 -2.7534259 1.0604498e-08 -7.5029467e-08 2.8500367e-08 7.8342594e-08 -2.7534259 0 Loop time of 1.43886 on 1 procs for 589 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7534080242 -2.7534259258 -2.7534259258 Force two-norm initial, final = 0.00918403 1.60272e-10 Force max component initial, final = 0.00888464 1.09018e-10 Final line search alpha, max atom move = 1 1.09018e-10 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 93.34 Neigh | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 1.16 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.07765 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 607971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607971 -2.7531509 -2.7531509 1.1367384 -0.32602235 0.031070424 3.705167 -2.7531509 0 608000 -2.7531565 -2.7531565 -0.29601509 -0.1832035 -0.27018803 -0.43465374 -2.7531565 0 608100 -2.753157 -2.753157 0.0065599654 0.0082192209 0.0071011875 0.0043594878 -2.753157 0 608200 -2.753157 -2.753157 4.8863819e-05 -0.0025312326 -0.00054692851 0.0032247526 -2.753157 0 608300 -2.753157 -2.753157 -0.00033407906 -0.00014530966 -9.4554242e-05 -0.00076237328 -2.753157 0 608325 -2.753157 -2.753157 -1.6277361e-06 -9.2828704e-06 1.2717784e-05 -8.3181217e-06 -2.753157 0 Loop time of 0.865221 on 1 procs for 354 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7531508538 -2.7531569846 -2.7531569846 Force two-norm initial, final = 0.00532973 3.58216e-08 Force max component initial, final = 0.00515678 1.7702e-08 Final line search alpha, max atom move = 0.5 8.85099e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81413 | 0.81413 | 0.81413 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095546 | 0.0095546 | 0.0095546 | 0.0 | 1.10 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.04 Other | | 0.04116 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608325 -2.7530746 -2.7530746 0.34237698 -0.089048867 -0.00073830616 1.1169181 -2.7530746 0 608400 -2.7530751 -2.7530751 0.011185776 0.004016501 -0.040424413 0.069965239 -2.7530751 0 608500 -2.7530751 -2.7530751 -0.0064084058 -0.0017271186 0.03667153 -0.054169629 -2.7530751 0 608600 -2.7530752 -2.7530752 2.7480294e-05 -0.0038800575 0.00096556075 0.0029969376 -2.7530752 0 608700 -2.7530752 -2.7530752 -0.00036360791 -0.001159788 5.1246269e-05 1.7718044e-05 -2.7530752 0 608800 -2.7530752 -2.7530752 -0.00072669808 0.00080462454 -0.0019960523 -0.0009886665 -2.7530752 0 608824 -2.7530752 -2.7530752 0.00035378509 0.00080728206 -0.00010776328 0.0003618365 -2.7530752 0 Loop time of 1.36944 on 1 procs for 499 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75307458402 -2.75307515121 -2.75307515121 Force two-norm initial, final = 0.00160554 1.25178e-06 Force max component initial, final = 0.00155466 1.12371e-06 Final line search alpha, max atom move = 1 1.12371e-06 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 0.99 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.04 Other | | 0.04781 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 608824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608824 -2.7531781 -2.7531781 -0.42729144 0.14491919 -0.032241659 -1.3945518 -2.7531781 0 608900 -2.7531789 -2.7531789 0.0129056 -0.02351268 0.038214558 0.024014923 -2.7531789 0 609000 -2.753179 -2.753179 -0.010785764 -0.0108935 -0.011285558 -0.010178234 -2.753179 0 609100 -2.753179 -2.753179 0.00074169545 0.0030076066 -0.00066916231 -0.0001133579 -2.753179 0 609200 -2.753179 -2.753179 2.3527348e-05 7.998132e-05 2.4195285e-05 -3.3594561e-05 -2.753179 0 609300 -2.753179 -2.753179 -9.2523862e-07 1.1228837e-07 1.7268951e-06 -4.6148993e-06 -2.753179 0 609400 -2.753179 -2.753179 -1.6059086e-06 -1.1779569e-06 -1.9191212e-06 -1.7206475e-06 -2.753179 0 609500 -2.753179 -2.753179 -2.6640817e-07 -6.2842118e-07 -2.3942112e-07 6.8617798e-08 -2.753179 0 609600 -2.753179 -2.753179 -6.4605876e-09 -1.7930021e-08 6.4539482e-09 -7.9056895e-09 -2.753179 0 609603 -2.753179 -2.753179 -3.7329831e-09 -1.2025989e-08 -6.2383012e-09 7.0653405e-09 -2.753179 0 Loop time of 1.84486 on 1 procs for 779 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75317808417 -2.75317898406 -2.75317898406 Force two-norm initial, final = 0.0020092 2.26445e-11 Force max component initial, final = 0.00194116 1.6739e-11 Final line search alpha, max atom move = 1 1.6739e-11 Iterations, force evaluations = 779 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7401 | 1.7401 | 1.7401 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 1.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.04 Other | | 0.08297 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 609603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609603 -2.7534632 -2.7534632 -1.1816664 0.36332835 -0.062477256 -3.8458503 -2.7534632 0 609700 -2.75347 -2.75347 -0.073810108 -0.045486647 -0.015244313 -0.16069936 -2.75347 0 609800 -2.7534702 -2.7534702 -0.022427351 -0.013682694 -0.011886895 -0.041712462 -2.7534702 0 609900 -2.7534702 -2.7534702 -0.0073795829 -0.0041209762 -0.0065578882 -0.011459884 -2.7534702 0 610000 -2.7534702 -2.7534702 0.0082197164 0.0029645417 0.0045893984 0.017105209 -2.7534702 0 610100 -2.7534702 -2.7534702 0.006409158 0.0058218701 0.0050091004 0.0083965034 -2.7534702 0 610200 -2.7534702 -2.7534702 0.00086064128 0.00089128108 0.001011295 0.00067934773 -2.7534702 0 610292 -2.7534702 -2.7534702 1.2828889e-05 1.1013072e-05 1.0996981e-05 1.6476613e-05 -2.7534702 0 Loop time of 1.62345 on 1 procs for 689 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 = -2.75346322733 -2.75347020263 -2.75347020263 Force two-norm initial, final = 0.00553543 3.36828e-08 Force max component initial, final = 0.00535307 2.29339e-08 Final line search alpha, max atom move = 1 2.29339e-08 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5389 | 1.5389 | 1.5389 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 1.21 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.04 Other | | 0.06409 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610292 -2.7539348 -2.7539348 -1.927277 0.55880456 -0.091016897 -6.2496186 -2.7539348 0 610300 -2.7539488 -2.7539488 -0.1534558 -0.36758388 0.8965509 -0.98933441 -2.7539488 0 610400 -2.7539533 -2.7539533 0.060478578 0.093287514 0.15617663 -0.068028415 -2.7539533 0 610500 -2.7539536 -2.7539536 -0.0045590621 0.0048588711 -0.012380451 -0.0061556061 -2.7539536 0 610600 -2.7539536 -2.7539536 0.0070730518 0.0023111192 0.00013005836 0.018777978 -2.7539536 0 610700 -2.7539536 -2.7539536 -0.00061682342 -0.00070553322 -0.00047402813 -0.00067090891 -2.7539536 0 610800 -2.7539536 -2.7539536 -0.00019000085 0.0012543422 -0.00018990413 -0.0016344406 -2.7539536 0 610900 -2.7539536 -2.7539536 7.123014e-05 6.3959455e-05 9.4016932e-05 5.5714034e-05 -2.7539536 0 611000 -2.7539536 -2.7539536 4.141669e-06 4.4876836e-06 3.7077373e-06 4.2295861e-06 -2.7539536 0 611100 -2.7539536 -2.7539536 1.7734516e-07 7.3757652e-08 5.4606026e-07 -8.7782444e-08 -2.7539536 0 611200 -2.7539536 -2.7539536 4.1705256e-10 4.1055888e-08 1.5371793e-08 -5.5176524e-08 -2.7539536 0 611294 -2.7539536 -2.7539536 -2.1965251e-09 -6.2142969e-09 -4.3106005e-09 3.9353221e-09 -2.7539536 0 Loop time of 2.20115 on 1 procs for 1002 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 = -2.75393482641 -2.75395361436 -2.75395361436 Force two-norm initial, final = 0.00899152 1.1921e-11 Force max component initial, final = 0.00869795 8.64713e-12 Final line search alpha, max atom move = 1 8.64713e-12 Iterations, force evaluations = 1002 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0854 | 2.0854 | 2.0854 | 0.0 | 94.74 Neigh | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.04 Comm | 0.026987 | 0.026987 | 0.026987 | 0.0 | 1.23 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.05 Other | | 0.0868 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 611294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611294 -2.7546004 -2.7546004 -2.6707869 0.71999316 -0.11649587 -8.6158581 -2.7546004 0 611300 -2.7546249 -2.7546249 -0.34864132 -0.26924803 -0.5502386 -0.22643733 -2.7546249 0 611400 -2.7546365 -2.7546365 -0.17322516 -0.69565579 0.23300509 -0.057024794 -2.7546365 0 611500 -2.7546369 -2.7546369 0.022422025 0.0057223534 0.039919916 0.021623805 -2.7546369 0 611600 -2.7546369 -2.7546369 -0.017217611 -0.029157799 -0.0067970464 -0.015697989 -2.7546369 0 611700 -2.7546369 -2.7546369 0.0027987953 0.00074264134 0.0041904323 0.0034633123 -2.7546369 0 611800 -2.7546369 -2.7546369 0.0022384126 0.010770365 -0.0036276827 -0.00042744484 -2.7546369 0 611900 -2.7546369 -2.7546369 -0.00020527219 -0.00018036747 -0.00022710302 -0.00020834607 -2.7546369 0 612000 -2.7546369 -2.7546369 -5.5486312e-06 -1.0301958e-06 -8.630022e-06 -6.9856757e-06 -2.7546369 0 612100 -2.7546369 -2.7546369 -9.8903956e-07 -1.3281694e-06 -2.4826771e-06 8.4372777e-07 -2.7546369 0 612200 -2.7546369 -2.7546369 1.3022832e-07 1.8051825e-07 1.4121042e-07 6.8956298e-08 -2.7546369 0 612300 -2.7546369 -2.7546369 -9.8968588e-08 -9.7497596e-08 -8.9600602e-08 -1.0980757e-07 -2.7546369 0 612349 -2.7546369 -2.7546369 -4.4123993e-11 6.8644532e-10 -8.7162669e-10 5.2809397e-11 -2.7546369 0 Loop time of 2.46611 on 1 procs for 1055 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 = -2.7546004243 -2.75463687035 -2.75463687035 Force two-norm initial, final = 0.0123907 1.82476e-12 Force max component initial, final = 0.011989 1.21261e-12 Final line search alpha, max atom move = 0.5 6.06303e-13 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.333 | 2.333 | 2.333 | 0.0 | 94.60 Neigh | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Comm | 0.029689 | 0.029689 | 0.029689 | 0.0 | 1.20 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.1013 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 612349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612349 -2.7554698 -2.7554698 -3.4161732 0.83469645 -0.1365513 -10.946665 -2.7554698 0 612400 -2.7555281 -2.7555281 0.42343055 -0.090528073 -0.031142081 1.3919618 -2.7555281 0 612500 -2.7555298 -2.7555298 -0.085863965 -0.047964177 -0.066963863 -0.14266385 -2.7555298 0 612600 -2.7555299 -2.7555299 0.015478038 0.018644319 0.011782064 0.016007732 -2.7555299 0 612700 -2.7555299 -2.7555299 0.0013318133 0.00043040455 5.6943859e-05 0.0035080915 -2.7555299 0 612800 -2.7555299 -2.7555299 0.00013962081 -0.00043128001 -0.00023342634 0.0010835688 -2.7555299 0 612900 -2.7555299 -2.7555299 -0.00025351729 -0.00037392238 -0.00049924919 0.00011261971 -2.7555299 0 613000 -2.7555299 -2.7555299 -1.3094341e-05 -1.0712259e-06 -5.1568588e-06 -3.3054937e-05 -2.7555299 0 613055 -2.7555299 -2.7555299 1.557897e-10 -2.1662753e-08 2.6519328e-08 -4.3892064e-09 -2.7555299 0 Loop time of 1.52299 on 1 procs for 706 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 = -2.75546981769 -2.75552991123 -2.75552991123 Force two-norm initial, final = 0.0157356 2.85591e-09 Force max component initial, final = 0.0152286 5.83173e-10 Final line search alpha, max atom move = 0.5 2.91587e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 94.70 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.08 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 1.24 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.05997 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 613055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613055 -2.7565606 -2.7565606 -3.8188248 1.3458854 -0.088723465 -12.713636 -2.7565606 0 613100 -2.7566388 -2.7566388 0.6537074 0.48645645 0.77594619 0.69871957 -2.7566388 0 613200 -2.7566449 -2.7566449 -0.2040497 -0.25589349 -0.4972817 0.1410261 -2.7566449 0 613300 -2.7566461 -2.7566461 -0.080967116 -0.073464819 0.11055523 -0.27999176 -2.7566461 0 613400 -2.7566466 -2.7566466 -0.046227219 -0.00050087309 -0.08807644 -0.050104344 -2.7566466 0 613500 -2.7566467 -2.7566467 -0.0014561535 -0.0017049645 -0.0026316684 -3.1827653e-05 -2.7566467 0 613600 -2.7566467 -2.7566467 -0.00024872416 -0.00023553393 0.0006905462 -0.0012011847 -2.7566467 0 613671 -2.7566467 -2.7566467 4.6507666e-05 3.5171151e-05 6.1575292e-05 4.2776554e-05 -2.7566467 0 Loop time of 2.04181 on 1 procs for 616 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75656061481 -2.75664672713 -2.75664672713 Force two-norm initial, final = 0.0183557 1.15837e-07 Force max component initial, final = 0.0176812 8.56072e-08 Final line search alpha, max atom move = 1 8.56072e-08 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9234 | 1.9234 | 1.9234 | 0.0 | 94.20 Neigh | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Comm | 0.032811 | 0.032811 | 0.032811 | 0.0 | 1.61 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.08407 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 613671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613671 -2.7578759 -2.7578759 -4.9117101 0.841743 -0.14504964 -15.431824 -2.7578759 0 613700 -2.7579926 -2.7579926 -1.4608121 -1.7622503 -1.8946491 -0.72553701 -2.7579926 0 613800 -2.7580008 -2.7580008 0.030398721 0.03516498 0.023427185 0.032603997 -2.7580008 0 613900 -2.7580009 -2.7580009 0.010736889 0.017810473 0.020980436 -0.0065802402 -2.7580009 0 614000 -2.7580009 -2.7580009 -0.00037977961 -0.00013374309 0.00071760636 -0.0017232021 -2.7580009 0 614100 -2.7580009 -2.7580009 -1.2352442e-05 5.7063681e-05 -0.00010151847 7.3974615e-06 -2.7580009 0 614130 -2.7580009 -2.7580009 4.1533583e-05 3.0211484e-05 5.8973127e-05 3.5416137e-05 -2.7580009 0 Loop time of 1.69907 on 1 procs for 459 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75787591309 -2.75800086581 -2.75800086581 Force two-norm initial, final = 0.0221579 1.09969e-07 Force max component initial, final = 0.0214537 8.1953e-08 Final line search alpha, max atom move = 1 8.1953e-08 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5397 | 1.5397 | 1.5397 | 0.0 | 90.62 Neigh | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.07 Comm | 0.047985 | 0.047985 | 0.047985 | 0.0 | 2.82 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.03 Other | | 0.1097 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 614130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614130 -2.7594306 -2.7594306 -5.2839046 1.2119766 -0.082566084 -16.981124 -2.7594306 0 614200 -2.7595889 -2.7595889 0.080600864 0.016604823 0.061484674 0.1637131 -2.7595889 0 614300 -2.7595901 -2.7595901 -0.037023145 -0.030557113 -0.0071033219 -0.073409001 -2.7595901 0 614400 -2.7595901 -2.7595901 0.0082737361 0.007065143 0.01022178 0.007534285 -2.7595901 0 614500 -2.7595901 -2.7595901 -9.0415802e-05 -0.00010487824 -0.00011698018 -4.9388996e-05 -2.7595901 0 614560 -2.7595901 -2.7595901 4.9632255e-05 0.00046804151 -1.7714949e-05 -0.0003014298 -2.7595901 0 Loop time of 1.09412 on 1 procs for 430 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75943059496 -2.75959008237 -2.75959008237 Force two-norm initial, final = 0.0244455 8.47245e-07 Force max component initial, final = 0.0235969 6.50018e-07 Final line search alpha, max atom move = 1 6.50018e-07 Iterations, force evaluations = 430 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0424 | 1.0424 | 1.0424 | 0.0 | 95.28 Neigh | 0.0022111 | 0.0022111 | 0.0022111 | 0.0 | 0.20 Comm | 0.011696 | 0.011696 | 0.011696 | 0.0 | 1.07 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.04 Other | | 0.03729 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614560 -2.7612268 -2.7612268 -6.494789 0.23618513 0.035740188 -19.756292 -2.7612268 0 614600 -2.7614224 -2.7614224 0.73334366 1.3275373 1.5977799 -0.72528623 -2.7614224 0 614700 -2.7614358 -2.7614358 -0.36313269 -0.23804482 -0.31608027 -0.53527298 -2.7614358 0 614800 -2.761436 -2.761436 -0.03644507 -0.1026341 0.0018296312 -0.0085307382 -2.761436 0 614900 -2.761436 -2.761436 0.013055053 0.049691129 0.028992992 -0.039518963 -2.761436 0 615000 -2.761436 -2.761436 0.008647595 0.013597328 -0.0028244764 0.015169933 -2.761436 0 615100 -2.761436 -2.761436 -0.0025698771 -0.0029045341 0.00012427248 -0.0049293698 -2.761436 0 615200 -2.761436 -2.761436 5.5878711e-05 0.00034690052 -0.00012774672 -5.1517667e-05 -2.761436 0 615300 -2.761436 -2.761436 6.3765107e-05 0.00012277145 -1.6592232e-05 8.5116106e-05 -2.761436 0 615400 -2.761436 -2.761436 -5.2747692e-05 -0.00010567523 -3.0047957e-05 -2.2519888e-05 -2.761436 0 615500 -2.761436 -2.761436 -9.1978575e-09 -2.3106959e-08 1.4405642e-08 -1.8892256e-08 -2.761436 0 615574 -2.761436 -2.761436 -7.567978e-10 2.6656196e-09 -7.8242904e-10 -4.1535839e-09 -2.761436 0 Loop time of 3.51265 on 1 procs for 1014 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76122675905 -2.76143603548 -2.76143603548 Force two-norm initial, final = 0.0283069 9.26425e-12 Force max component initial, final = 0.02744 5.76919e-12 Final line search alpha, max atom move = 1 5.76919e-12 Iterations, force evaluations = 1014 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3459 | 3.3459 | 3.3459 | 0.0 | 95.25 Neigh | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.07 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 0.85 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.013429 | 0.013429 | 0.013429 | 0.0 | 0.38 Other | | 0.1209 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615574 -2.7632612 -2.7632612 -7.4336111 -1.0313159 0.037953289 -21.307471 -2.7632612 0 615600 -2.7634956 -2.7634956 -0.79707116 -0.51230048 -1.0765849 -0.80232807 -2.7634956 0 615700 -2.7635096 -2.7635096 0.068169887 0.073607072 0.051010505 0.079892083 -2.7635096 0 615800 -2.7635098 -2.7635098 -0.010017975 -0.016492336 -0.0067181696 -0.0068434194 -2.7635098 0 615900 -2.7635098 -2.7635098 -0.00016152263 -0.0019668045 3.3910971e-05 0.0014483256 -2.7635098 0 615994 -2.7635098 -2.7635098 -5.0066204e-05 -0.00013589873 -4.0540501e-05 2.6240622e-05 -2.7635098 0 Loop time of 1.90674 on 1 procs for 420 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76326119999 -2.76350982222 -2.76350982222 Force two-norm initial, final = 0.0305732 2.30869e-07 Force max component initial, final = 0.0295777 1.88514e-07 Final line search alpha, max atom move = 1 1.88514e-07 Iterations, force evaluations = 420 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8185 | 1.8185 | 1.8185 | 0.0 | 95.37 Neigh | 0.0030851 | 0.0030851 | 0.0030851 | 0.0 | 0.16 Comm | 0.012399 | 0.012399 | 0.012399 | 0.0 | 0.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.02 Other | | 0.07225 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 615994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615994 -2.7654587 -2.7654587 -7.4209208 -1.1968514 0.36133066 -21.427242 -2.7654587 0 616000 -2.7656342 -2.7656342 -0.31989936 -0.7252263 -0.8327012 0.59822943 -2.7656342 0 616100 -2.765714 -2.765714 -0.96424404 -0.51487993 -1.1596993 -1.2181529 -2.765714 0 616200 -2.76572 -2.76572 0.17743586 -0.0968091 0.3438782 0.28523848 -2.76572 0 616300 -2.7657204 -2.7657204 -0.07086604 0.049665306 -0.060619224 -0.2016442 -2.7657204 0 616400 -2.7657205 -2.7657205 -0.082493284 -0.11102262 -0.11573491 -0.020722327 -2.7657205 0 616500 -2.7657205 -2.7657205 -0.0083515004 -0.015265714 -0.014800853 0.005012066 -2.7657205 0 616600 -2.7657205 -2.7657205 -0.00066477408 -0.0013249018 -0.0015365133 0.00086709282 -2.7657205 0 616698 -2.7657205 -2.7657205 3.1633511e-06 -2.1388518e-06 -3.1751042e-06 1.4804009e-05 -2.7657205 0 Loop time of 2.10113 on 1 procs for 704 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76545865745 -2.76572050312 -2.76572050312 Force two-norm initial, final = 0.0308082 4.95387e-08 Force max component initial, final = 0.0297254 2.05384e-08 Final line search alpha, max atom move = 0.5 1.02692e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9786 | 1.9786 | 1.9786 | 0.0 | 94.17 Neigh | 0.0029652 | 0.0029652 | 0.0029652 | 0.0 | 0.14 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.03 Other | | 0.09874 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616698 -2.7676693 -2.7676693 -7.1386083 -1.3730878 0.59771822 -20.640455 -2.7676693 0 616700 -2.7676814 -2.7676814 -2.7985921 -4.0710009 -4.4130215 0.088246164 -2.7676814 0 616800 -2.7679142 -2.7679142 -0.052913438 -0.19448841 1.1692372 -1.1334892 -2.7679142 0 616900 -2.7679159 -2.7679159 0.0089462742 0.016428685 -0.032642519 0.043052657 -2.7679159 0 617000 -2.767916 -2.767916 0.0074273876 -0.04024031 0.01936846 0.043154013 -2.767916 0 617100 -2.767916 -2.767916 -0.00011104193 0.00088314707 0.0029031045 -0.0041193774 -2.767916 0 617200 -2.767916 -2.767916 -2.3449436e-05 -0.00030649158 -0.00037438561 0.00061052888 -2.767916 0 617279 -2.767916 -2.767916 2.4420949e-05 2.1638417e-05 1.7283381e-05 3.434105e-05 -2.767916 0 Loop time of 1.72895 on 1 procs for 581 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76766932729 -2.76791601092 -2.76791601092 Force two-norm initial, final = 0.0297191 6.19847e-08 Force max component initial, final = 0.0286166 4.7616e-08 Final line search alpha, max atom move = 1 4.7616e-08 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 94.72 Neigh | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.11 Comm | 0.016971 | 0.016971 | 0.016971 | 0.0 | 0.98 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.04 Other | | 0.07156 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 617279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617279 -2.7696781 -2.7696781 -6.3785825 -2.6042044 1.5303879 -18.061931 -2.7696781 0 617300 -2.7698429 -2.7698429 -0.58143266 2.6742518 -2.0648585 -2.3536913 -2.7698429 0 617400 -2.7698676 -2.7698676 -0.20917999 -0.28170157 0.30663897 -0.65247737 -2.7698676 0 617500 -2.7698678 -2.7698678 -0.0094744293 0.0041278395 -0.020369761 -0.012181367 -2.7698678 0 617600 -2.7698679 -2.7698679 -0.0093124165 -0.014850332 -0.0064553529 -0.0066315645 -2.7698679 0 617700 -2.7698679 -2.7698679 -0.0022416205 -0.0041927111 8.4412538e-05 -0.0026165631 -2.7698679 0 617800 -2.7698679 -2.7698679 9.9778664e-05 -0.00029953666 0.00049827395 0.00010059871 -2.7698679 0 617900 -2.7698679 -2.7698679 6.1293153e-05 -0.00028050537 0.00033587787 0.00012850696 -2.7698679 0 617983 -2.7698679 -2.7698679 9.0460416e-06 -1.111549e-05 -1.3744215e-05 5.199783e-05 -2.7698679 0 Loop time of 1.81041 on 1 procs for 704 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76967814115 -2.76986787838 -2.76986787838 Force two-norm initial, final = 0.0262942 1.58462e-07 Force max component initial, final = 0.0250277 7.20587e-08 Final line search alpha, max atom move = 0.5 3.60294e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7214 | 1.7214 | 1.7214 | 0.0 | 95.09 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Comm | 0.020434 | 0.020434 | 0.020434 | 0.0 | 1.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.04 Other | | 0.06684 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 617983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617983 -2.7711995 -2.7711995 -5.1458022 -3.5745614 2.4689655 -14.331811 -2.7711995 0 618000 -2.7712883 -2.7712883 0.21488722 -1.0833062 1.2205893 0.50737854 -2.7712883 0 618100 -2.7713057 -2.7713057 0.24731865 -0.098280143 0.76176662 0.078469454 -2.7713057 0 618200 -2.771309 -2.771309 -0.064830383 0.023884385 -0.16179969 -0.056575842 -2.771309 0 618300 -2.7713094 -2.7713094 0.0092129264 -0.052037877 0.063821143 0.015855513 -2.7713094 0 618400 -2.7713095 -2.7713095 0.018154766 0.0084878465 0.041341162 0.0046352886 -2.7713095 0 618500 -2.7713095 -2.7713095 0.0035209996 0.0052597952 0.00069882905 0.0046043745 -2.7713095 0 618600 -2.7713095 -2.7713095 0.00029843848 0.00061265245 0.00017073366 0.00011192932 -2.7713095 0 618689 -2.7713095 -2.7713095 1.3259155e-09 -1.0556077e-07 -2.409631e-09 1.1194814e-07 -2.7713095 0 Loop time of 1.64032 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 = -2.77119946807 -2.77130947909 -2.77130947909 Force two-norm initial, final = 0.0213849 8.81347e-09 Force max component initial, final = 0.0198497 1.82627e-09 Final line search alpha, max atom move = 0.5 9.13136e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5503 | 1.5503 | 1.5503 | 0.0 | 94.51 Neigh | 0.0035236 | 0.0035236 | 0.0035236 | 0.0 | 0.21 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 1.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.05 Other | | 0.06531 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 618689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618689 -2.7719954 -2.7719954 -2.4732323 -4.3332954 3.5445508 -6.6309524 -2.7719954 0 618700 -2.7720162 -2.7720162 0.33611577 1.7396591 -0.58175109 -0.14956068 -2.7720162 0 618800 -2.7720205 -2.7720205 -0.098212565 0.066057802 -0.2096613 -0.15103419 -2.7720205 0 618900 -2.7720206 -2.7720206 -0.009684834 -0.021450732 -0.0023118341 -0.0052919362 -2.7720206 0 619000 -2.7720206 -2.7720206 -0.0029742894 -0.004270518 -0.00050280036 -0.0041495499 -2.7720206 0 619100 -2.7720206 -2.7720206 0.0029259271 0.00045187044 -0.0012291913 0.0095551022 -2.7720206 0 619200 -2.7720206 -2.7720206 -0.0035969272 -0.0034482938 -0.0026962381 -0.0046462496 -2.7720206 0 619300 -2.7720206 -2.7720206 0.00043930631 0.00074202124 0.00047447379 0.00010142388 -2.7720206 0 619400 -2.7720206 -2.7720206 -6.6837814e-05 -6.4105153e-05 -0.00010129757 -3.5110718e-05 -2.7720206 0 619421 -2.7720206 -2.7720206 7.8412369e-06 7.4521628e-06 3.9283881e-07 1.5678709e-05 -2.7720206 0 Loop time of 1.70093 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.77199537468 -2.77202059498 -2.77202059498 Force two-norm initial, final = 0.0122915 2.73141e-08 Force max component initial, final = 0.00918063 2.17083e-08 Final line search alpha, max atom move = 0.5 1.08541e-08 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 94.63 Neigh | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 0.12 Comm | 0.020883 | 0.020883 | 0.020883 | 0.0 | 1.23 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.04 Other | | 0.06758 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619421 -2.7719688 -2.7719688 0.14176249 -4.6472448 4.4453399 0.62719237 -2.7719688 0 619500 -2.7719704 -2.7719704 0.0058691772 -0.0017159781 0.018292426 0.0010310842 -2.7719704 0 619600 -2.7719704 -2.7719704 5.7525003e-05 -0.00012870234 0.00014195262 0.00015932473 -2.7719704 0 619612 -2.7719704 -2.7719704 -6.5946235e-06 -6.0284727e-06 -1.7287674e-05 3.5322762e-06 -2.7719704 0 Loop time of 0.435303 on 1 procs for 191 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 = -2.77196883104 -2.77197038363 -2.77197038363 Force two-norm initial, final = 0.00894809 3.85243e-08 Force max component initial, final = 0.00643314 2.39264e-08 Final line search alpha, max atom move = 1 2.39264e-08 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41256 | 0.41256 | 0.41256 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052836 | 0.0052836 | 0.0052836 | 0.0 | 1.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.04 Other | | 0.01723 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 619612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619612 -2.7712971 -2.7712971 2.5292623 -4.043936 4.9202764 6.7114465 -2.7712971 0 619700 -2.7713212 -2.7713212 -0.014507473 0.22551427 -0.26843404 -0.00060264451 -2.7713212 0 619800 -2.7713213 -2.7713213 0.050961536 0.021011036 0.087236443 0.044637128 -2.7713213 0 619900 -2.7713213 -2.7713213 -0.010047039 -0.014208129 -0.0069757584 -0.0089572309 -2.7713213 0 620000 -2.7713213 -2.7713213 -0.00013671459 -0.00010659208 -0.00011307029 -0.00019048138 -2.7713213 0 620100 -2.7713213 -2.7713213 -5.3393398e-05 -1.0646344e-05 -5.089724e-06 -0.00014444413 -2.7713213 0 620200 -2.7713213 -2.7713213 -7.0720432e-08 -1.8944772e-08 -8.0021167e-09 -1.8521441e-07 -2.7713213 0 620269 -2.7713213 -2.7713213 1.6702778e-07 2.3603126e-07 2.2052053e-07 4.4531567e-08 -2.7713213 0 Loop time of 1.52741 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77129705762 -2.77132128418 -2.77132128418 Force two-norm initial, final = 0.0130773 4.52228e-10 Force max component initial, final = 0.00929067 3.2686e-10 Final line search alpha, max atom move = 1 3.2686e-10 Iterations, force evaluations = 657 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 94.67 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Comm | 0.018843 | 0.018843 | 0.018843 | 0.0 | 1.23 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.05 Other | | 0.0609 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620269 -2.7702784 -2.7702784 3.7080032 -4.1068718 4.8850269 10.345855 -2.7702784 0 620300 -2.7703273 -2.7703273 -0.36815271 -0.53012153 -0.0072504875 -0.56708612 -2.7703273 0 620400 -2.7703318 -2.7703318 -0.1828353 -0.30343962 -0.18415769 -0.0609086 -2.7703318 0 620500 -2.7703322 -2.7703322 0.0066993386 0.012477516 -0.018691509 0.026312008 -2.7703322 0 620600 -2.7703322 -2.7703322 -0.0028696481 0.010327717 -0.016696072 -0.0022405889 -2.7703322 0 620700 -2.7703322 -2.7703322 0.0023324992 0.0018855995 0.0019713595 0.0031405384 -2.7703322 0 620800 -2.7703322 -2.7703322 2.5783453e-05 3.7884362e-05 5.0329663e-05 -1.0863666e-05 -2.7703322 0 620816 -2.7703322 -2.7703322 -0.00010960384 -0.00022919352 -0.00016425949 6.4641483e-05 -2.7703322 0 Loop time of 1.61982 on 1 procs for 547 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77027837348 -2.77033223115 -2.77033223115 Force two-norm initial, final = 0.0173099 4.01276e-07 Force max component initial, final = 0.014324 3.17459e-07 Final line search alpha, max atom move = 1 3.17459e-07 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5383 | 1.5383 | 1.5383 | 0.0 | 94.97 Neigh | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.11 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 0.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.04 Other | | 0.06328 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620816 -2.7691548 -2.7691548 4.2197432 -3.508794 4.4570191 11.711005 -2.7691548 0 620900 -2.7692222 -2.7692222 -0.2940135 -0.6348516 0.12855979 -0.37574868 -2.7692222 0 621000 -2.7692256 -2.7692256 -0.028365659 -0.0079128928 -0.17705469 0.099870607 -2.7692256 0 621100 -2.7692258 -2.7692258 0.027473072 0.013835615 0.063441661 0.005141939 -2.7692258 0 621200 -2.7692259 -2.7692259 0.016384456 0.050129031 -0.015181047 0.014205384 -2.7692259 0 621300 -2.7692259 -2.7692259 -0.020242455 -0.039381404 -0.0024078465 -0.018938115 -2.7692259 0 621400 -2.7692259 -2.7692259 0.00032787152 0.00059287863 1.9575467e-05 0.00037116047 -2.7692259 0 621444 -2.7692259 -2.7692259 0.0001661307 0.00015537058 0.00014085233 0.00020216918 -2.7692259 0 Loop time of 1.43984 on 1 procs for 628 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76915475665 -2.76922587991 -2.76922587991 Force two-norm initial, final = 0.0185847 4.43485e-07 Force max component initial, final = 0.0162177 2.79949e-07 Final line search alpha, max atom move = 1 2.79949e-07 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3638 | 1.3638 | 1.3638 | 0.0 | 94.72 Neigh | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.11 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 1.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.04 Other | | 0.05618 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621444 -2.768103 -2.768103 3.8799018 -2.9349589 3.3945604 11.180104 -2.768103 0 621500 -2.7681626 -2.7681626 0.30164994 0.54630341 0.38147011 -0.022823711 -2.7681626 0 621600 -2.7681636 -2.7681636 -0.011231975 -0.023979762 -0.0037762922 -0.0059398713 -2.7681636 0 621700 -2.7681636 -2.7681636 -0.014890753 -0.0094035054 -0.0084639054 -0.02680485 -2.7681636 0 621800 -2.7681636 -2.7681636 -0.0023669281 -0.0025146938 -0.0022335891 -0.0023525016 -2.7681636 0 621900 -2.7681636 -2.7681636 -6.7759945e-05 -1.8343632e-05 -0.00013720541 -4.7730797e-05 -2.7681636 0 622000 -2.7681636 -2.7681636 1.3584943e-05 1.9346597e-05 9.0663601e-07 2.0501596e-05 -2.7681636 0 622100 -2.7681636 -2.7681636 2.0134154e-07 -9.6576984e-07 1.8303859e-06 -2.605914e-07 -2.7681636 0 622102 -2.7681636 -2.7681636 -3.4001531e-07 6.4359175e-08 -9.4059683e-07 -1.4380829e-07 -2.7681636 0 Loop time of 1.74475 on 1 procs for 658 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76810303912 -2.76816358794 -2.76816358794 Force two-norm initial, final = 0.017234 1.61484e-09 Force max component initial, final = 0.015487 1.30319e-09 Final line search alpha, max atom move = 1 1.30319e-09 Iterations, force evaluations = 658 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6427 | 1.6427 | 1.6427 | 0.0 | 94.15 Neigh | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.09 Comm | 0.019679 | 0.019679 | 0.019679 | 0.0 | 1.13 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.04 Other | | 0.07993 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622102 -2.7671999 -2.7671999 3.1513965 -2.5932224 2.454019 9.5933929 -2.7671999 0 622200 -2.7672443 -2.7672443 0.054680382 0.024594083 -0.022481528 0.16192859 -2.7672443 0 622300 -2.7672445 -2.7672445 -0.0094871959 -0.0058289662 -0.034413373 0.011780752 -2.7672445 0 622400 -2.7672445 -2.7672445 -0.0018620537 -0.000787369 -0.0023868739 -0.0024119181 -2.7672445 0 622500 -2.7672445 -2.7672445 2.5651118e-05 -2.1853514e-06 2.753426e-05 5.1604447e-05 -2.7672445 0 622548 -2.7672445 -2.7672445 4.2930887e-06 6.7424889e-08 6.1576267e-06 6.6542145e-06 -2.7672445 0 Loop time of 1.12687 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76719992911 -2.76724452333 -2.76724452333 Force two-norm initial, final = 0.0146483 2.38627e-08 Force max component initial, final = 0.0132925 9.2196e-09 Final line search alpha, max atom move = 1 9.2196e-09 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 94.60 Neigh | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.14 Comm | 0.013767 | 0.013767 | 0.013767 | 0.0 | 1.22 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.05 Other | | 0.04483 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622548 -2.7665004 -2.7665004 2.5480248 -1.904447 2.0453737 7.5031478 -2.7665004 0 622600 -2.7665265 -2.7665265 0.050679154 0.30643915 0.4614546 -0.61585628 -2.7665265 0 622700 -2.7665275 -2.7665275 0.04075381 -0.037216273 0.15598228 0.00349542 -2.7665275 0 622800 -2.7665275 -2.7665275 -0.03701496 -0.028337058 -0.057237172 -0.025470649 -2.7665275 0 622900 -2.7665275 -2.7665275 0.0049282837 0.0085219169 0.0016323308 0.0046306035 -2.7665275 0 623000 -2.7665275 -2.7665275 -0.0028492127 -0.0060204799 -0.0046619322 0.0021347741 -2.7665275 0 623100 -2.7665275 -2.7665275 -0.009272589 -0.0099189207 -0.010116369 -0.0077824771 -2.7665275 0 623200 -2.7665275 -2.7665275 -0.00060251315 -0.00010651231 -0.00032716969 -0.0013738575 -2.7665275 0 623252 -2.7665275 -2.7665275 -1.8251898e-05 1.2458298e-05 4.3397862e-06 -7.155378e-05 -2.7665275 0 Loop time of 2.13079 on 1 procs for 704 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76650041514 -2.76652749549 -2.76652749549 Force two-norm initial, final = 0.0114546 1.75448e-07 Force max component initial, final = 0.0103986 9.91625e-08 Final line search alpha, max atom move = 0.5 4.95813e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0012 | 2.0012 | 2.0012 | 0.0 | 93.92 Neigh | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.11 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 1.01 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.98 Other | | 0.0846 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623252 -2.7660212 -2.7660212 1.8429449 -1.0276713 1.4562329 5.1002732 -2.7660212 0 623300 -2.7660334 -2.7660334 -0.078140934 -0.30053035 0.04656215 0.019545397 -2.7660334 0 623400 -2.7660338 -2.7660338 -0.0010719678 0.00024320935 -0.0077458545 0.0042867418 -2.7660338 0 623500 -2.7660338 -2.7660338 -0.0080485541 0.0031498592 -0.013452237 -0.013843285 -2.7660338 0 623600 -2.7660338 -2.7660338 -0.00043426172 -4.8006801e-05 -0.00043154635 -0.00082323202 -2.7660338 0 623610 -2.7660338 -2.7660338 2.245724e-07 -3.9054468e-06 1.9756983e-06 2.6034658e-06 -2.7660338 0 Loop time of 0.822578 on 1 procs for 358 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7660212001 -2.76603376731 -2.76603376731 Force two-norm initial, final = 0.00773024 1.03185e-07 Force max component initial, final = 0.00706964 2.39142e-08 Final line search alpha, max atom move = 0.5 1.19571e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77894 | 0.77894 | 0.77894 | 0.0 | 94.69 Neigh | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.13 Comm | 0.01006 | 0.01006 | 0.01006 | 0.0 | 1.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.04 Other | | 0.03205 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 623610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623610 -2.7657775 -2.7657775 1.0878356 -0.23177275 0.9294149 2.5658645 -2.7657775 0 623700 -2.7657806 -2.7657806 -0.074034705 0.029514361 -0.092154918 -0.15946356 -2.7657806 0 623800 -2.7657807 -2.7657807 -0.020838526 -0.040767838 0.0064145381 -0.028162279 -2.7657807 0 623900 -2.7657807 -2.7657807 0.00092780089 0.0033670556 -0.0023417424 0.0017580894 -2.7657807 0 624000 -2.7657807 -2.7657807 -0.0048167755 -0.010684914 -0.0081591465 0.0043937343 -2.7657807 0 624100 -2.7657807 -2.7657807 0.00059879777 0.00040535265 0.00059142606 0.0007996146 -2.7657807 0 624200 -2.7657807 -2.7657807 -3.0024887e-06 4.2889906e-06 1.188035e-06 -1.4484492e-05 -2.7657807 0 624300 -2.7657807 -2.7657807 -1.7852527e-07 -3.3546887e-07 -1.5639156e-06 1.3638087e-06 -2.7657807 0 624317 -2.7657807 -2.7657807 2.5943613e-09 2.3083794e-08 -1.3045508e-08 -2.2552028e-09 -2.7657807 0 Loop time of 1.52648 on 1 procs for 707 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 = -2.76577748631 -2.76578067247 -2.76578067247 Force two-norm initial, final = 0.00391456 3.70401e-10 Force max component initial, final = 0.00355707 9.91911e-11 Final line search alpha, max atom move = 0.5 4.95956e-11 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 1.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.05 Other | | 0.0602 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 624317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624317 -2.7657768 -2.7657768 -0.030500303 0.18584082 -0.1521067 -0.12523503 -2.7657768 0 624400 -2.7657768 -2.7657768 -0.0010393657 -0.0021132855 -0.00066001282 -0.00034479871 -2.7657768 0 624500 -2.7657768 -2.7657768 -7.7780118e-05 -2.4819904e-05 -4.5196528e-05 -0.00016332392 -2.7657768 0 624600 -2.7657768 -2.7657768 1.3607724e-06 1.3472054e-06 8.3828917e-06 -5.64778e-06 -2.7657768 0 624671 -2.7657768 -2.7657768 4.2303266e-07 -4.1803094e-07 2.0886818e-06 -4.0155292e-07 -2.7657768 0 Loop time of 0.762392 on 1 procs for 354 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 = -2.76577678639 -2.76577679834 -2.76577679834 Force two-norm initial, final = 0.000380013 3.37863e-09 Force max component initial, final = 0.000257651 2.89577e-09 Final line search alpha, max atom move = 0.5 1.44789e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72177 | 0.72177 | 0.72177 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094841 | 0.0094841 | 0.0094841 | 0.0 | 1.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.05 Other | | 0.03071 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 624671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624671 -2.7660261 -2.7660261 -1.135095 0.30990959 -0.94968907 -2.7655056 -2.7660261 0 624700 -2.7660299 -2.7660299 0.064679259 0.17918913 0.12286591 -0.10801726 -2.7660299 0 624800 -2.76603 -2.76603 0.0064910727 0.0067723551 0.0084621866 0.0042386764 -2.76603 0 624900 -2.76603 -2.76603 0.00091745017 -0.00010809458 0.00056800325 0.0022924418 -2.76603 0 625000 -2.76603 -2.76603 -4.2514807e-05 -0.00026607516 -6.1612029e-05 0.00020014277 -2.76603 0 625100 -2.76603 -2.76603 1.5242881e-06 8.4312016e-07 1.073143e-05 -7.0016854e-06 -2.76603 0 625141 -2.76603 -2.76603 -1.9805762e-07 4.791565e-07 -9.6744599e-08 -9.7658474e-07 -2.76603 0 Loop time of 1.11901 on 1 procs for 470 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76602612149 -2.7660300325 -2.7660300325 Force two-norm initial, final = 0.00420796 1.97739e-09 Force max component initial, final = 0.00383411 1.35394e-09 Final line search alpha, max atom move = 0.5 6.76968e-10 Iterations, force evaluations = 470 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 1.09 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.04 Other | | 0.039 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 625141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625141 -2.7665075 -2.7665075 -1.8168184 1.0629055 -1.4155364 -5.0978242 -2.7665075 0 625200 -2.7665209 -2.7665209 -0.041408912 -0.059639599 -0.051924014 -0.012663124 -2.7665209 0 625300 -2.7665211 -2.7665211 0.011574474 0.013292698 0.014359671 0.0070710515 -2.7665211 0 625400 -2.7665211 -2.7665211 -0.010759483 -0.015323538 -0.016175322 -0.00077958946 -2.7665211 0 625496 -2.7665211 -2.7665211 -2.7786108e-07 -2.725809e-05 2.9795639e-05 -3.3711323e-06 -2.7665211 0 Loop time of 0.833066 on 1 procs for 355 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 = -2.76650751064 -2.76652105887 -2.76652105887 Force two-norm initial, final = 0.00772532 1.8608e-07 Force max component initial, final = 0.00706708 4.39383e-08 Final line search alpha, max atom move = 0.5 2.19692e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76238 | 0.76238 | 0.76238 | 0.0 | 91.52 Neigh | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.14 Comm | 0.0096128 | 0.0096128 | 0.0096128 | 0.0 | 1.15 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.04 Other | | 0.05947 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 625496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625496 -2.767205 -2.767205 -2.4119438 1.8680478 -1.9130915 -7.1907875 -2.767205 0 625500 -2.7672188 -2.7672188 -5.3762964 -8.4168289 1.7984377 -9.5104982 -2.7672188 0 625600 -2.7672319 -2.7672319 0.031300407 0.014872652 -0.13351602 0.21254459 -2.7672319 0 625700 -2.7672325 -2.7672325 -0.032010054 -0.041108397 -0.0863876 0.031465833 -2.7672325 0 625800 -2.7672326 -2.7672326 -0.019810103 -0.02241199 -0.020679559 -0.016338759 -2.7672326 0 625900 -2.7672326 -2.7672326 -0.016913566 -0.022602701 -0.024152725 -0.0039852716 -2.7672326 0 626000 -2.7672326 -2.7672326 0.0092495245 0.019309212 -0.0024638921 0.010903254 -2.7672326 0 626100 -2.7672326 -2.7672326 2.1179217e-06 0.00084557363 -0.0020843964 0.0012451765 -2.7672326 0 626200 -2.7672326 -2.7672326 2.6823376e-05 -0.0021609312 -0.0008526106 0.0030940119 -2.7672326 0 626300 -2.7672326 -2.7672326 5.9543362e-06 4.9232243e-05 1.585052e-05 -4.7219755e-05 -2.7672326 0 626337 -2.7672326 -2.7672326 -5.2105386e-05 -8.5704687e-05 -0.00010511387 3.4502396e-05 -2.7672326 0 Loop time of 2.37918 on 1 procs for 841 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76720504672 -2.76723258754 -2.76723258754 Force two-norm initial, final = 0.0109787 1.94416e-07 Force max component initial, final = 0.00996724 1.45678e-07 Final line search alpha, max atom move = 1 1.45678e-07 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2844 | 2.2844 | 2.2844 | 0.0 | 96.02 Neigh | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.03 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.94 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.04 Other | | 0.07074 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 626337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626337 -2.7681023 -2.7681023 -2.7089257 2.6026701 -2.2358107 -8.4936365 -2.7681023 0 626400 -2.768142 -2.768142 0.31458107 0.028143955 0.42870148 0.48689777 -2.768142 0 626500 -2.7681436 -2.7681436 -0.04226866 -0.29083909 0.10443433 0.059598785 -2.7681436 0 626600 -2.7681437 -2.7681437 -0.04131892 -0.024489902 -0.057674971 -0.041791888 -2.7681437 0 626700 -2.7681437 -2.7681437 0.0028989851 0.0087204671 -0.00039034314 0.00036683145 -2.7681437 0 626800 -2.7681437 -2.7681437 -0.001292705 0.012508159 -0.0094645745 -0.0069216991 -2.7681437 0 626900 -2.7681437 -2.7681437 -0.0036842241 -1.0692177e-05 -0.0062810889 -0.0047608913 -2.7681437 0 627000 -2.7681437 -2.7681437 -2.3650397e-05 -2.5183184e-05 -2.2445348e-05 -2.3322658e-05 -2.7681437 0 627043 -2.7681437 -2.7681437 5.2626882e-08 4.1299161e-08 9.3428475e-08 2.3153009e-08 -2.7681437 0 Loop time of 2.6015 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7681022794 -2.76814372744 -2.76814372744 Force two-norm initial, final = 0.0131364 1.28547e-08 Force max component initial, final = 0.0117711 2.93686e-09 Final line search alpha, max atom move = 0.5 1.46843e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4981 | 2.4981 | 2.4981 | 0.0 | 96.02 Neigh | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.06 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 0.77 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.03 Other | | 0.08086 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627043 -2.7691373 -2.7691373 -4.0125692 2.0217694 -3.3880075 -10.67147 -2.7691373 0 627100 -2.7691939 -2.7691939 0.1871925 1.0663128 0.088153213 -0.59288854 -2.7691939 0 627200 -2.7691974 -2.7691974 -0.0088311056 -0.33293964 -0.015439757 0.32188608 -2.7691974 0 627300 -2.7691976 -2.7691976 -0.0039149677 -0.007021894 0.032998234 -0.037721243 -2.7691976 0 627400 -2.7691976 -2.7691976 -0.0037963555 -0.010656584 0.0053274901 -0.0060599726 -2.7691976 0 627500 -2.7691976 -2.7691976 0.0046113002 -0.0051332686 0.0022602972 0.016706872 -2.7691976 0 627600 -2.7691976 -2.7691976 0.00015812735 0.00032418207 0.00025678018 -0.00010658019 -2.7691976 0 627657 -2.7691976 -2.7691976 1.3259365e-05 5.4322607e-06 -3.3718081e-05 6.8063915e-05 -2.7691976 0 Loop time of 1.52017 on 1 procs for 614 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76913729711 -2.76919762992 -2.76919762992 Force two-norm initial, final = 0.0162523 1.58542e-07 Force max component initial, final = 0.0147863 9.43126e-08 Final line search alpha, max atom move = 1 9.43126e-08 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4448 | 1.4448 | 1.4448 | 0.0 | 95.04 Neigh | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.11 Comm | 0.017233 | 0.017233 | 0.017233 | 0.0 | 1.13 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.04 Other | | 0.05569 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627657 -2.7702262 -2.7702262 -3.7310629 3.1550498 -3.9492718 -10.398967 -2.7702262 0 627700 -2.7702845 -2.7702845 0.040190692 -0.74371697 0.21850934 0.64577971 -2.7702845 0 627800 -2.770289 -2.770289 0.088677494 0.19701558 -0.056845239 0.12586214 -2.770289 0 627900 -2.7702894 -2.7702894 0.05967321 -0.015907692 0.14323362 0.051693698 -2.7702894 0 628000 -2.7702894 -2.7702894 -0.03789382 -0.078667889 -0.050685621 0.015672049 -2.7702894 0 628100 -2.7702894 -2.7702894 0.0015177748 0.0020182927 0.0023880525 0.00014697928 -2.7702894 0 628172 -2.7702894 -2.7702894 5.2336549e-09 2.0737388e-07 -2.7313323e-07 8.1460315e-08 -2.7702894 0 Loop time of 1.30042 on 1 procs for 515 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77022618662 -2.77028942139 -2.77028942139 Force two-norm initial, final = 0.016511 1.08452e-08 Force max component initial, final = 0.0144047 2.90984e-09 Final line search alpha, max atom move = 0.5 1.45492e-09 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 93.66 Neigh | 0.0024452 | 0.0024452 | 0.0024452 | 0.0 | 0.19 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 1.14 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.04 Other | | 0.06449 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 628172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628172 -2.771196 -2.771196 -3.4199612 3.2725919 -4.3897541 -9.1427214 -2.771196 0 628200 -2.7712395 -2.7712395 -0.16166181 -0.66105564 0.064051365 0.11201886 -2.7712395 0 628300 -2.7712436 -2.7712436 0.0034532272 0.031663193 0.0029127251 -0.024216237 -2.7712436 0 628400 -2.7712436 -2.7712436 -0.0013392952 -0.00014225391 -0.0015559028 -0.0023197289 -2.7712436 0 628468 -2.7712436 -2.7712436 0.00045376637 -0.00020140765 0.00071100151 0.00085170525 -2.7712436 0 Loop time of 0.666779 on 1 procs for 296 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77119597012 -2.77124357516 -2.77124357516 Force two-norm initial, final = 0.0151796 1.56999e-06 Force max component initial, final = 0.012661 1.17952e-06 Final line search alpha, max atom move = 1 1.17952e-06 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62934 | 0.62934 | 0.62934 | 0.0 | 94.39 Neigh | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.36 Comm | 0.0082586 | 0.0082586 | 0.0082586 | 0.0 | 1.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.04 Other | | 0.02645 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628468 -2.7718076 -2.7718076 -1.9711497 4.242901 -4.5427383 -5.6136119 -2.7718076 0 628500 -2.7718254 -2.7718254 0.47469215 0.4070448 0.57483345 0.4421982 -2.7718254 0 628600 -2.7718263 -2.7718263 0.042371182 0.0073901471 0.029781585 0.089941813 -2.7718263 0 628700 -2.7718264 -2.7718264 0.02600416 0.030997757 0.035314526 0.011700196 -2.7718264 0 628800 -2.7718264 -2.7718264 0.0019773499 0.0067364425 0.0037110604 -0.0045154532 -2.7718264 0 628900 -2.7718264 -2.7718264 -1.3484139e-05 0.00073863563 -0.00067798577 -0.00010110229 -2.7718264 0 628985 -2.7718264 -2.7718264 1.4807774e-05 6.0708239e-05 -4.7177863e-05 3.0892946e-05 -2.7718264 0 Loop time of 1.26956 on 1 procs for 517 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77180755099 -2.77182636659 -2.77182636659 Force two-norm initial, final = 0.0118029 1.27424e-07 Force max component initial, final = 0.00777207 8.40205e-08 Final line search alpha, max atom move = 0.5 4.20102e-08 Iterations, force evaluations = 517 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.201 | 1.201 | 1.201 | 0.0 | 94.60 Neigh | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.13 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 1.54 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.04676 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628985 -2.771783 -2.771783 0.19512835 4.5978741 -4.3136693 0.30118024 -2.771783 0 629000 -2.7717843 -2.7717843 -0.026232594 -0.023058338 0.0027724897 -0.058411935 -2.7717843 0 629100 -2.7717843 -2.7717843 1.3942372e-05 0.00021924974 1.4740478e-05 -0.0001921631 -2.7717843 0 629200 -2.7717843 -2.7717843 3.9854401e-06 1.5589479e-06 2.207468e-05 -1.1677308e-05 -2.7717843 0 629214 -2.7717843 -2.7717843 9.389394e-07 3.3869513e-06 1.086746e-06 -1.6568792e-06 -2.7717843 0 Loop time of 0.538856 on 1 procs for 229 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 = -2.77178303144 -2.77178434855 -2.77178434855 Force two-norm initial, final = 0.00873837 7.12108e-09 Force max component initial, final = 0.00636497 4.68772e-09 Final line search alpha, max atom move = 1 4.68772e-09 Iterations, force evaluations = 229 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51034 | 0.51034 | 0.51034 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066061 | 0.0066061 | 0.0066061 | 0.0 | 1.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.05 Other | | 0.02161 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629214 -2.7709425 -2.7709425 3.0145324 4.5834404 -3.6632154 8.1233722 -2.7709425 0 629300 -2.7709785 -2.7709785 -0.59516792 -0.68327035 -0.70322677 -0.39900664 -2.7709785 0 629400 -2.7709787 -2.7709787 0.010013803 0.0069641228 0.011959495 0.011117791 -2.7709787 0 629500 -2.7709787 -2.7709787 -0.00075233521 -0.00079104122 0.00010286338 -0.0015688278 -2.7709787 0 629600 -2.7709787 -2.7709787 -1.6118876e-05 -6.267588e-07 -1.4119516e-05 -3.3610353e-05 -2.7709787 0 629700 -2.7709787 -2.7709787 -4.0541678e-06 -2.881924e-06 3.3898577e-06 -1.2670437e-05 -2.7709787 0 629800 -2.7709787 -2.7709787 -6.0050419e-07 1.9715148e-06 7.5419508e-07 -4.5272224e-06 -2.7709787 0 629900 -2.7709787 -2.7709787 1.1987693e-07 5.4530827e-07 7.0233516e-07 -8.8801266e-07 -2.7709787 0 629920 -2.7709787 -2.7709787 -7.2121988e-10 2.9531622e-09 -4.4979788e-09 -6.1884313e-10 -2.7709787 0 Loop time of 1.59377 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 = -2.77094245233 -2.77097868583 -2.77097868583 Force two-norm initial, final = 0.014234 2.10203e-10 Force max component initial, final = 0.0112455 4.81177e-11 Final line search alpha, max atom move = 0.5 2.40589e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5077 | 1.5077 | 1.5077 | 0.0 | 94.60 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 1.25 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.06404 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 629920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629920 -2.7693513 -2.7693513 6.1688662 4.6374934 -2.7363895 16.605495 -2.7693513 0 630000 -2.7694764 -2.7694764 -0.2012969 -0.55361606 -0.13259442 0.082319785 -2.7694764 0 630100 -2.7694796 -2.7694796 0.24733416 0.14802319 0.34765369 0.2463256 -2.7694796 0 630200 -2.7694803 -2.7694803 0.0181737 0.078714769 0.077977907 -0.10217158 -2.7694803 0 630300 -2.7694805 -2.7694805 0.15005373 0.16760975 0.1773497 0.10520175 -2.7694805 0 630400 -2.7694805 -2.7694805 0.0011117228 0.0015850857 0.0025168317 -0.00076674896 -2.7694805 0 630500 -2.7694805 -2.7694805 8.4003463e-06 7.9771638e-06 1.3620364e-05 3.6035112e-06 -2.7694805 0 630570 -2.7694805 -2.7694805 3.3156955e-07 3.2712928e-07 7.5233669e-08 5.9234571e-07 -2.7694805 0 Loop time of 1.51391 on 1 procs for 650 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 = -2.76935134538 -2.76948052049 -2.76948052049 Force two-norm initial, final = 0.024992 1.24397e-09 Force max component initial, final = 0.0229924 8.20111e-10 Final line search alpha, max atom move = 0.5 4.10056e-10 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 94.66 Neigh | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.15 Comm | 0.018517 | 0.018517 | 0.018517 | 0.0 | 1.22 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.04 Other | | 0.05929 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630570 -2.7672928 -2.7672928 7.5178727 2.5943738 -1.9190327 21.878277 -2.7672928 0 630600 -2.7675006 -2.7675006 0.4819317 0.33836269 0.96794972 0.13948271 -2.7675006 0 630700 -2.767515 -2.767515 0.011181468 0.14512066 -0.047724803 -0.06385145 -2.767515 0 630800 -2.7675151 -2.7675151 0.011053922 -0.010188194 0.023550611 0.019799348 -2.7675151 0 630900 -2.7675152 -2.7675152 0.0023779232 0.0082957104 -0.0017906339 0.00062869311 -2.7675152 0 631000 -2.7675152 -2.7675152 0.00022082296 5.2987067e-07 0.00022323437 0.00043870463 -2.7675152 0 631068 -2.7675152 -2.7675152 -0.00011227863 -3.0553373e-05 -0.0001391452 -0.00016713731 -2.7675152 0 Loop time of 1.16167 on 1 procs for 498 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 = -2.76729279466 -2.76751515831 -2.76751515831 Force two-norm initial, final = 0.0318191 3.06814e-07 Force max component initial, final = 0.0303044 2.31482e-07 Final line search alpha, max atom move = 1 2.31482e-07 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 94.48 Neigh | 0.0030811 | 0.0030811 | 0.0030811 | 0.0 | 0.27 Comm | 0.014507 | 0.014507 | 0.014507 | 0.0 | 1.25 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.05 Other | | 0.04594 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 631068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631068 -2.7650516 -2.7650516 8.9450385 1.6400567 -0.76484829 25.959907 -2.7650516 0 631100 -2.7653299 -2.7653299 -0.52614028 -0.16621072 0.29484388 -1.707054 -2.7653299 0 631200 -2.7653403 -2.7653403 -0.84846651 -0.89226074 -0.73966681 -0.91347199 -2.7653403 0 631300 -2.7653432 -2.7653432 -0.069373252 -0.12870771 -0.23630989 0.15689785 -2.7653432 0 631400 -2.7653437 -2.7653437 0.13584998 0.088131165 0.02149807 0.29792072 -2.7653437 0 631500 -2.765344 -2.765344 -0.004661208 -0.02346887 0.0077742351 0.0017110107 -2.765344 0 631600 -2.765344 -2.765344 0.0064281457 -0.018307771 0.027573567 0.010018641 -2.765344 0 631700 -2.765344 -2.765344 7.602645e-05 -0.001053791 0.00083017525 0.00045169515 -2.765344 0 631773 -2.765344 -2.765344 -5.4892574e-06 -6.5871878e-05 0.00012012917 -7.0725064e-05 -2.765344 0 Loop time of 1.96116 on 1 procs for 705 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76505159069 -2.76534398425 -2.76534398425 Force two-norm initial, final = 0.0373973 2.29478e-07 Force max component initial, final = 0.0359745 1.6656e-07 Final line search alpha, max atom move = 0.5 8.32801e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8613 | 1.8613 | 1.8613 | 0.0 | 94.91 Neigh | 0.0033066 | 0.0033066 | 0.0033066 | 0.0 | 0.17 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 0.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.07659 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 631773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631773 -2.7628729 -2.7628729 9.2542181 1.2570062 -0.44692306 26.952571 -2.7628729 0 631800 -2.7631516 -2.7631516 -0.37064782 -0.16885816 -1.2928091 0.34972382 -2.7631516 0 631900 -2.7631785 -2.7631785 -0.0012182667 -0.00014212871 -0.032849274 0.029336603 -2.7631785 0 632000 -2.7631787 -2.7631787 0.010685954 0.016284347 0.0042647936 0.01150872 -2.7631787 0 632100 -2.7631787 -2.7631787 0.00021628807 0.00011145613 0.00056146202 -2.4053933e-05 -2.7631787 0 632174 -2.7631787 -2.7631787 9.1976922e-05 0.00020354274 0.00021920347 -0.00014681544 -2.7631787 0 Loop time of 0.871812 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 = energy tolerance Energy initial, next-to-last, final = -2.76287287092 -2.76317867968 -2.76317867968 Force two-norm initial, final = 0.0387597 4.77441e-07 Force max component initial, final = 0.037371 3.04106e-07 Final line search alpha, max atom move = 1 3.04106e-07 Iterations, force evaluations = 401 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82106 | 0.82106 | 0.82106 | 0.0 | 94.18 Neigh | 0.004045 | 0.004045 | 0.004045 | 0.0 | 0.46 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 1.28 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.05 Other | | 0.03501 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 632174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632174 -2.7608786 -2.7608786 9.1056873 0.64624969 0.21170687 26.459105 -2.7608786 0 632200 -2.761146 -2.761146 1.1865607 1.2385073 2.7024548 -0.38128019 -2.761146 0 632300 -2.761163 -2.761163 0.22642544 0.12533695 0.21440196 0.33953741 -2.761163 0 632400 -2.7611636 -2.7611636 -0.068239759 -0.084800703 -0.25842249 0.13850391 -2.7611636 0 632500 -2.7611638 -2.7611638 -0.090092345 -0.10348012 -0.059258511 -0.10753841 -2.7611638 0 632600 -2.7611639 -2.7611639 0.00014192472 0.0093789525 -0.0063615273 -0.002591651 -2.7611639 0 632700 -2.7611639 -2.7611639 -0.0016048662 -0.0082997227 0.0039316685 -0.00044654446 -2.7611639 0 632800 -2.7611639 -2.7611639 0.0031793881 0.0035280348 0.0035292622 0.0024808672 -2.7611639 0 632884 -2.7611639 -2.7611639 -7.7820954e-07 3.4332858e-06 -1.179001e-06 -4.5889135e-06 -2.7611639 0 Loop time of 1.53875 on 1 procs for 710 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7608786181 -2.76116385607 -2.76116385607 Force two-norm initial, final = 0.0379626 2.2839e-07 Force max component initial, final = 0.0367089 4.54921e-08 Final line search alpha, max atom move = 0.5 2.27461e-08 Iterations, force evaluations = 710 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4578 | 1.4578 | 1.4578 | 0.0 | 94.74 Neigh | 0.0031028 | 0.0031028 | 0.0031028 | 0.0 | 0.20 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 1.22 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.04 Other | | 0.05827 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 632884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632884 -2.7591411 -2.7591411 7.5126886 -0.96247861 -0.084136653 23.584681 -2.7591411 0 632900 -2.7593423 -2.7593423 -0.96456591 -2.3889223 0.7289128 -1.2336882 -2.7593423 0 633000 -2.759371 -2.759371 -0.086741499 -0.27921244 -0.20524633 0.22423428 -2.759371 0 633100 -2.7593712 -2.7593712 0.088844873 0.10916782 0.13239016 0.024976629 -2.7593712 0 633200 -2.7593713 -2.7593713 -0.044868164 -0.040390639 -0.036756894 -0.057456959 -2.7593713 0 633300 -2.7593713 -2.7593713 -0.014233169 -0.018192232 -0.012017769 -0.012489507 -2.7593713 0 633400 -2.7593713 -2.7593713 -0.014299754 -0.020756152 -0.019323907 -0.0028192035 -2.7593713 0 633500 -2.7593713 -2.7593713 -0.0028884632 -0.006131647 -0.0038936523 0.0013599097 -2.7593713 0 633590 -2.7593713 -2.7593713 -3.3739778e-07 1.4668038e-07 -6.1933403e-07 -5.3953969e-07 -2.7593713 0 Loop time of 1.60595 on 1 procs for 706 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75914114154 -2.75937130307 -2.75937130307 Force two-norm initial, final = 0.0338719 6.45609e-08 Force max component initial, final = 0.0327412 1.41357e-08 Final line search alpha, max atom move = 0.5 7.06786e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5239 | 1.5239 | 1.5239 | 0.0 | 94.89 Neigh | 0.002943 | 0.002943 | 0.002943 | 0.0 | 0.18 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 1.17 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.04 Other | | 0.05953 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633590 -2.7590892 -2.7590892 1.0818276 0.26220116 -0.39053853 3.3738203 -2.7590892 0 633600 -2.7590935 -2.7590935 0.0061589032 0.0056520019 0.030891322 -0.018066614 -2.7590935 0 633700 -2.7590945 -2.7590945 0.07751298 0.046476743 -0.037570006 0.2236322 -2.7590945 0 633800 -2.7590945 -2.7590945 -0.0080771343 -0.0071188984 -0.0079539654 -0.009158539 -2.7590945 0 633900 -2.7590945 -2.7590945 0.00036966998 0.00049795712 0.00084868741 -0.00023763458 -2.7590945 0 634000 -2.7590945 -2.7590945 -0.00034156473 -0.00047177068 -0.00030067796 -0.00025224555 -2.7590945 0 634100 -2.7590945 -2.7590945 3.525625e-05 3.0758938e-05 -2.4103466e-05 9.9113278e-05 -2.7590945 0 634111 -2.7590945 -2.7590945 3.8988987e-05 2.6273155e-05 3.544621e-05 5.5247596e-05 -2.7590945 0 Loop time of 1.17011 on 1 procs for 521 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75908924973 -2.75909451636 -2.75909451636 Force two-norm initial, final = 0.00488344 9.98006e-08 Force max component initial, final = 0.0046862 7.6738e-08 Final line search alpha, max atom move = 1 7.6738e-08 Iterations, force evaluations = 521 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 1.14 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.04 Other | | 0.05759 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 634111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634111 -2.7573568 -2.7573568 6.3744558 -1.2277274 -0.16954968 20.520644 -2.7573568 0 634200 -2.7575332 -2.7575332 0.34862242 -0.22769843 0.08373186 1.1898338 -2.7575332 0 634300 -2.7575354 -2.7575354 0.0093255327 0.060881734 -0.18768218 0.15477704 -2.7575354 0 634400 -2.7575358 -2.7575358 0.043145121 -0.087199378 0.072569509 0.14406523 -2.7575358 0 634500 -2.7575358 -2.7575358 -0.0033474185 -0.0075360872 -0.020819425 0.018313257 -2.7575358 0 634600 -2.7575358 -2.7575358 -0.0028869928 -0.0043510463 -0.0015837797 -0.0027261523 -2.7575358 0 634700 -2.7575358 -2.7575358 -0.00034662795 0.0013765036 -0.00037855032 -0.0020378371 -2.7575358 0 634800 -2.7575358 -2.7575358 0.00050932658 0.00063921608 0.00038160059 0.00050716306 -2.7575358 0 634858 -2.7575358 -2.7575358 -2.3373827e-07 1.8567423e-06 -3.7023359e-06 1.1443787e-06 -2.7575358 0 Loop time of 1.76354 on 1 procs for 747 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75735675531 -2.75753582742 -2.75753582742 Force two-norm initial, final = 0.0295205 6.61714e-09 Force max component initial, final = 0.0285054 5.14526e-09 Final line search alpha, max atom move = 0.5 2.57263e-09 Iterations, force evaluations = 747 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6627 | 1.6627 | 1.6627 | 0.0 | 94.28 Neigh | 0.0033975 | 0.0033975 | 0.0033975 | 0.0 | 0.19 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 1.12 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.04 Other | | 0.07679 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 634858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634858 -2.756092 -2.756092 5.3300134 -1.3523167 -0.12972527 17.472082 -2.756092 0 634900 -2.7562195 -2.7562195 -0.64250703 -1.1646344 0.079013386 -0.84190013 -2.7562195 0 635000 -2.7562226 -2.7562226 0.025608367 0.028926974 0.050809218 -0.0029110901 -2.7562226 0 635100 -2.7562227 -2.7562227 0.0018869326 -0.0081997415 0.0056228843 0.0082376551 -2.7562227 0 635200 -2.7562227 -2.7562227 -0.00066981585 -0.00061945883 -0.00056202004 -0.00082796869 -2.7562227 0 635300 -2.7562227 -2.7562227 -1.670607e-05 -1.8248097e-06 -6.6648165e-05 1.8354765e-05 -2.7562227 0 635400 -2.7562227 -2.7562227 -1.9022417e-05 -4.0304099e-05 7.5088748e-05 -9.1851901e-05 -2.7562227 0 635500 -2.7562227 -2.7562227 1.6946517e-06 6.634944e-07 6.4064756e-07 3.7798131e-06 -2.7562227 0 635564 -2.7562227 -2.7562227 -1.0145691e-10 -1.1251495e-11 -3.4271102e-10 4.9591784e-11 -2.7562227 0 Loop time of 1.78574 on 1 procs for 706 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75609196143 -2.7562226723 -2.7562226723 Force two-norm initial, final = 0.0251616 3.99526e-11 Force max component initial, final = 0.0242828 8.11938e-12 Final line search alpha, max atom move = 0.5 4.05969e-12 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.687 | 1.687 | 1.687 | 0.0 | 94.47 Neigh | 0.0035038 | 0.0035038 | 0.0035038 | 0.0 | 0.20 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 1.10 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.07477 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 635564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635564 -2.7550476 -2.7550476 4.6884193 -1.0132339 0.081528012 14.996964 -2.7550476 0 635600 -2.755134 -2.755134 0.04037586 -0.24366655 -0.19234397 0.5571381 -2.755134 0 635700 -2.7551416 -2.7551416 -0.069636961 -0.073346427 0.36471533 -0.50027978 -2.7551416 0 635800 -2.755142 -2.755142 0.035586621 0.074864385 0.011396858 0.020498619 -2.755142 0 635900 -2.7551421 -2.7551421 -0.0096943564 -0.011561684 -0.015688419 -0.0018329665 -2.7551421 0 636000 -2.7551421 -2.7551421 -0.0015660665 3.0405507e-05 -0.0024351468 -0.0022934581 -2.7551421 0 636042 -2.7551421 -2.7551421 0.00030593483 0.00015163073 0.00025010337 0.00051607038 -2.7551421 0 Loop time of 1.6458 on 1 procs for 478 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75504758607 -2.75514206102 -2.75514206102 Force two-norm initial, final = 0.0215484 9.47822e-07 Force max component initial, final = 0.0208516 7.1754e-07 Final line search alpha, max atom move = 1 7.1754e-07 Iterations, force evaluations = 478 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 95.56 Neigh | 0.0022089 | 0.0022089 | 0.0022089 | 0.0 | 0.13 Comm | 0.013131 | 0.013131 | 0.013131 | 0.0 | 0.80 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.03 Other | | 0.0572 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 636042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636042 -2.7542199 -2.7542199 3.7240927 -0.91216195 0.077004222 12.007436 -2.7542199 0 636100 -2.7542787 -2.7542787 -0.42602243 -0.17016855 -0.42671828 -0.68118047 -2.7542787 0 636200 -2.7542812 -2.7542812 0.059535447 0.047879058 0.024708402 0.10601888 -2.7542812 0 636300 -2.7542812 -2.7542812 -0.028067162 -0.017853911 -0.0019503591 -0.064397215 -2.7542812 0 636400 -2.7542812 -2.7542812 -0.00041293134 0.0043323846 -0.0045996311 -0.00097154748 -2.7542812 0 636500 -2.7542813 -2.7542813 0.0068258851 -0.0010960449 0.012939243 0.0086344568 -2.7542813 0 636600 -2.7542813 -2.7542813 -0.00022350814 -0.0005185177 -1.4063385e-05 -0.00013794334 -2.7542813 0 636663 -2.7542813 -2.7542813 2.1295309e-05 9.382983e-06 3.6256596e-05 1.8246347e-05 -2.7542813 0 Loop time of 1.502 on 1 procs for 621 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75421990326 -2.75428125073 -2.75428125073 Force two-norm initial, final = 0.0172598 6.25751e-08 Force max component initial, final = 0.0167013 5.04438e-08 Final line search alpha, max atom move = 1 5.04438e-08 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 95.24 Neigh | 0.0019536 | 0.0019536 | 0.0019536 | 0.0 | 0.13 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 1.11 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.04 Other | | 0.05229 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636663 -2.7535925 -2.7535925 2.810547 -0.7479914 0.061811035 9.1178213 -2.7535925 0 636700 -2.7536254 -2.7536254 1.0620645 0.10868404 1.3985809 1.6789287 -2.7536254 0 636800 -2.7536282 -2.7536282 -0.24520005 -0.12228336 -0.53114138 -0.082175421 -2.7536282 0 636900 -2.7536284 -2.7536284 -0.0019577218 -0.0053143624 0.018016732 -0.018575535 -2.7536284 0 637000 -2.7536284 -2.7536284 0.019440015 0.025429432 0.01093826 0.021952355 -2.7536284 0 637100 -2.7536284 -2.7536284 0.00082089424 0.00050696522 0.00078979126 0.0011659262 -2.7536284 0 637200 -2.7536284 -2.7536284 -3.9672581e-05 -5.8911638e-05 -4.80726e-05 -1.2033503e-05 -2.7536284 0 637266 -2.7536284 -2.7536284 -6.8448285e-06 -7.2183168e-06 -8.7189867e-06 -4.597182e-06 -2.7536284 0 Loop time of 2.3606 on 1 procs for 603 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75359250832 -2.7536284059 -2.7536284059 Force two-norm initial, final = 0.0131106 2.01779e-08 Force max component initial, final = 0.012686 1.21337e-08 Final line search alpha, max atom move = 1 1.21337e-08 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2098 | 2.2098 | 2.2098 | 0.0 | 93.61 Neigh | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.07 Comm | 0.016868 | 0.016868 | 0.016868 | 0.0 | 0.71 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.03 Other | | 0.1316 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637266 -2.7531557 -2.7531557 1.9456142 -0.5440197 0.041544279 6.3393182 -2.7531557 0 637300 -2.7531725 -2.7531725 0.10519165 0.13582769 0.0308908 0.14885645 -2.7531725 0 637400 -2.7531734 -2.7531734 0.0083836833 0.014215237 0.00085782849 0.010077984 -2.7531734 0 637500 -2.7531734 -2.7531734 0.0034457446 -0.003749987 0.012622856 0.0014643647 -2.7531734 0 637600 -2.7531734 -2.7531734 0.0013352575 0.0050087982 -0.0036548903 0.0026518648 -2.7531734 0 637700 -2.7531734 -2.7531734 0.00029910506 0.00088024701 0.00043365715 -0.00041658897 -2.7531734 0 637724 -2.7531734 -2.7531734 -7.7731535e-05 -0.00016461261 -0.00011083671 4.2254716e-05 -2.7531734 0 Loop time of 1.03554 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75315574407 -2.75317337402 -2.75317337402 Force two-norm initial, final = 0.00911726 2.96111e-07 Force max component initial, final = 0.00882228 2.29129e-07 Final line search alpha, max atom move = 1 2.29129e-07 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97937 | 0.97937 | 0.97937 | 0.0 | 94.58 Neigh | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.10 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 1.25 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.04165 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 637724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637724 -2.7529026 -2.7529026 1.1221541 -0.31848871 0.018791323 3.6661598 -2.7529026 0 637800 -2.7529086 -2.7529086 -0.0035601226 -1.1425254e-05 0.010694047 -0.021362989 -2.7529086 0 637900 -2.7529086 -2.7529086 -8.9892174e-05 -0.0061619371 -0.0055664872 0.011458748 -2.7529086 0 638000 -2.7529086 -2.7529086 -0.00064974782 -0.00082660635 -0.00075824236 -0.00036439476 -2.7529086 0 638081 -2.7529086 -2.7529086 -3.7524458e-07 -7.757742e-06 6.4626313e-06 1.6937704e-07 -2.7529086 0 Loop time of 1.12464 on 1 procs for 357 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75290257996 -2.75290857634 -2.75290857634 Force two-norm initial, final = 0.00527283 1.63221e-08 Force max component initial, final = 0.00510297 1.07992e-08 Final line search alpha, max atom move = 0.5 5.39962e-09 Iterations, force evaluations = 357 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010038 | 0.010038 | 0.010038 | 0.0 | 0.89 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.03 Other | | 0.03224 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 638081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638081 -2.7528289 -2.7528289 0.33192493 -0.084951506 -0.0045878704 1.0853142 -2.7528289 0 638100 -2.7528293 -2.7528293 -0.073080638 -0.1283994 -0.16354963 0.072707117 -2.7528293 0 638200 -2.7528294 -2.7528294 0.028373443 0.025502781 0.087507114 -0.027889568 -2.7528294 0 638300 -2.7528294 -2.7528294 -0.0049356511 -0.015769361 -0.0022671265 0.0032295338 -2.7528294 0 638400 -2.7528294 -2.7528294 0.0029104316 0.0040702186 0.0069207292 -0.0022596528 -2.7528294 0 638500 -2.7528294 -2.7528294 0.0030001701 0.002539182 0.003580696 0.0028806323 -2.7528294 0 638600 -2.7528294 -2.7528294 4.0105427e-05 6.5442379e-05 3.2832963e-05 2.2040938e-05 -2.7528294 0 638630 -2.7528294 -2.7528294 -0.00024547029 -0.00044972138 8.0869531e-05 -0.00036755903 -2.7528294 0 Loop time of 1.42409 on 1 procs for 549 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75282888935 -2.75282942433 -2.75282942433 Force two-norm initial, final = 0.00155988 8.17464e-07 Force max component initial, final = 0.00151081 6.26054e-07 Final line search alpha, max atom move = 1 6.26054e-07 Iterations, force evaluations = 549 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3582 | 1.3582 | 1.3582 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 1.08 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.04 Other | | 0.04982 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 638630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638630 -2.7529336 -2.7529336 -0.43437788 0.14417727 -0.027905474 -1.4194054 -2.7529336 0 638700 -2.7529344 -2.7529344 -0.1054474 -0.072385926 -0.13943147 -0.1045248 -2.7529344 0 638800 -2.7529345 -2.7529345 0.0033887407 0.023904344 -0.0024113051 -0.011326817 -2.7529345 0 638900 -2.7529345 -2.7529345 0.0018413348 0.0036895918 -0.0010640286 0.0028984413 -2.7529345 0 639000 -2.7529345 -2.7529345 -3.9286166e-06 -4.3722868e-06 -4.3346699e-06 -3.078893e-06 -2.7529345 0 639027 -2.7529345 -2.7529345 -1.3709637e-09 2.0389997e-07 -1.0190634e-07 -1.0610652e-07 -2.7529345 0 Loop time of 0.894304 on 1 procs for 397 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 = -2.75293356205 -2.75293449301 -2.75293449301 Force two-norm initial, final = 0.00204429 8.05768e-09 Force max component initial, final = 0.00197594 1.5029e-09 Final line search alpha, max atom move = 0.5 7.5145e-10 Iterations, force evaluations = 397 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8329 | 0.8329 | 0.8329 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010782 | 0.010782 | 0.010782 | 0.0 | 1.21 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.04 Other | | 0.05015 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639027 -2.7532185 -2.7532185 -1.1845209 0.3601961 -0.050534387 -3.8632245 -2.7532185 0 639100 -2.7532251 -2.7532251 -0.063260277 -0.15133964 -0.16181834 0.12337714 -2.7532251 0 639200 -2.7532255 -2.7532255 0.027382569 0.074897505 0.065208744 -0.057958542 -2.7532255 0 639300 -2.7532256 -2.7532256 -0.0088322186 -0.024296236 -0.016813524 0.014613104 -2.7532256 0 639400 -2.7532256 -2.7532256 -0.0028106498 -0.0056558228 0.001570288 -0.0043464147 -2.7532256 0 639500 -2.7532256 -2.7532256 -0.0091422479 -0.011899536 -0.0093117807 -0.0062154265 -2.7532256 0 639600 -2.7532256 -2.7532256 -0.00041315258 0.00020576799 -0.0014284107 -1.6815043e-05 -2.7532256 0 639700 -2.7532256 -2.7532256 3.8262605e-05 0.00021900357 -0.00018244585 7.8230096e-05 -2.7532256 0 639789 -2.7532256 -2.7532256 -0.00012997264 -0.00018696309 -8.2420686e-05 -0.00012053413 -2.7532256 0 Loop time of 1.91354 on 1 procs for 762 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75321852881 -2.75322556234 -2.75322556234 Force two-norm initial, final = 0.00555945 3.31005e-07 Force max component initial, final = 0.00537775 2.60229e-07 Final line search alpha, max atom move = 1 2.60229e-07 Iterations, force evaluations = 762 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8121 | 1.8121 | 1.8121 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033121 | 0.033121 | 0.033121 | 0.0 | 1.73 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.04 Other | | 0.06738 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 639789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639789 -2.7536887 -2.7536887 -1.9272386 0.55165642 -0.0714356 -6.2619367 -2.7536887 0 639800 -2.7537033 -2.7537033 -1.5154874 -0.45434108 -1.756909 -2.335212 -2.7537033 0 639900 -2.7537072 -2.7537072 0.065368555 0.13517914 -0.079605709 0.14053223 -2.7537072 0 640000 -2.7537075 -2.7537075 0.059502455 0.048696123 0.09672129 0.033089952 -2.7537075 0 640100 -2.7537076 -2.7537076 -0.0016844752 0.011817757 -0.01739752 0.00052633698 -2.7537076 0 640200 -2.7537076 -2.7537076 -0.00029180012 0.0020262218 -0.0018042744 -0.0010973478 -2.7537076 0 640300 -2.7537076 -2.7537076 -1.8326441e-05 -4.5100259e-05 3.6162391e-06 -1.3495305e-05 -2.7537076 0 640357 -2.7537076 -2.7537076 3.2131052e-06 4.7354804e-06 7.9674327e-07 4.107092e-06 -2.7537076 0 Loop time of 1.28766 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 = -2.75368870982 -2.75370755675 -2.75370755675 Force two-norm initial, final = 0.00900764 1.27e-08 Force max component initial, final = 0.00871589 6.58997e-09 Final line search alpha, max atom move = 1 6.58997e-09 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2188 | 1.2188 | 1.2188 | 0.0 | 94.65 Neigh | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 1.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.05 Other | | 0.05145 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 640357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640357 -2.7543518 -2.7543518 -2.6685356 0.70894225 -0.089033689 -8.6255155 -2.7543518 0 640400 -2.7543873 -2.7543873 -0.02012224 -0.13070564 -0.076685902 0.14702483 -2.7543873 0 640500 -2.7543883 -2.7543883 0.0012454476 -0.0090712182 -0.0094281111 0.022235672 -2.7543883 0 640600 -2.7543883 -2.7543883 0.0011912909 -0.028854599 -0.020326961 0.052755433 -2.7543883 0 640700 -2.7543883 -2.7543883 -0.00014361832 -0.0012044898 -0.00164123 0.0024148649 -2.7543883 0 640800 -2.7543883 -2.7543883 2.7631551e-06 7.3603239e-05 -0.00018773166 0.00012241788 -2.7543883 0 640894 -2.7543883 -2.7543883 -0.00021712247 -5.6933265e-05 -0.00048408656 -0.00011034759 -2.7543883 0 Loop time of 1.46299 on 1 procs for 537 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75435184306 -2.75438834252 -2.75438834252 Force two-norm initial, final = 0.0124025 7.0561e-07 Force max component initial, final = 0.0120036 6.73521e-07 Final line search alpha, max atom move = 1 6.73521e-07 Iterations, force evaluations = 537 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3558 | 1.3558 | 1.3558 | 0.0 | 92.68 Neigh | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.07 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 1.05 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.04 Other | | 0.09014 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 640894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640894 -2.7552181 -2.7552181 -3.413656 0.81905938 -0.10163799 -10.958389 -2.7552181 0 640900 -2.7552584 -2.7552584 -0.32628775 -0.26714197 -0.67424069 -0.037480589 -2.7552584 0 641000 -2.7552776 -2.7552776 -0.25113459 -0.68282097 -0.15295725 0.082374439 -2.7552776 0 641100 -2.7552782 -2.7552782 0.043809379 0.046525179 0.036838163 0.048064796 -2.7552782 0 641200 -2.7552782 -2.7552782 -0.029744877 -0.029288712 -0.035156297 -0.02478962 -2.7552782 0 641300 -2.7552783 -2.7552783 -0.018230536 -0.023743953 -0.014007004 -0.016940649 -2.7552783 0 641400 -2.7552783 -2.7552783 0.0012641562 0.0013472855 0.0012250459 0.0012201374 -2.7552783 0 641406 -2.7552783 -2.7552783 5.7247122e-05 0.00040221609 -0.00076531947 0.00053484475 -2.7552783 0 Loop time of 1.60523 on 1 procs for 512 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75521808761 -2.75527825758 -2.75527825758 Force two-norm initial, final = 0.0157497 1.41713e-06 Force max component initial, final = 0.0152463 1.06448e-06 Final line search alpha, max atom move = 1 1.06448e-06 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 95.60 Neigh | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.06 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 1.00 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.0529 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 641406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641406 -2.7563039 -2.7563039 -3.8156227 1.3302416 -0.049389507 -12.72772 -2.7563039 0 641500 -2.7563872 -2.7563872 0.47824488 0.75736539 0.18187183 0.49549743 -2.7563872 0 641600 -2.7563895 -2.7563895 -0.032799058 0.11172772 -0.16400856 -0.046116338 -2.7563895 0 641700 -2.75639 -2.75639 0.00069542026 0.099553438 -0.057476868 -0.039990309 -2.75639 0 641800 -2.7563902 -2.7563902 0.011486081 0.0064998198 0.0071518896 0.020806534 -2.7563902 0 641900 -2.7563902 -2.7563902 0.002048493 -0.001501472 -0.0010304267 0.0086773776 -2.7563902 0 642000 -2.7563902 -2.7563902 0.0018758745 -0.0010212718 -0.000965947 0.0076148424 -2.7563902 0 642100 -2.7563902 -2.7563902 5.2402098e-06 -5.25964e-05 -5.5171671e-05 0.0001234887 -2.7563902 0 642113 -2.7563902 -2.7563902 -8.1206754e-07 7.5868289e-06 -8.9092656e-06 -1.1137659e-06 -2.7563902 0 Loop time of 2.86449 on 1 procs for 707 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75630394711 -2.75639022011 -2.75639022011 Force two-norm initial, final = 0.0183729 1.0832e-07 Force max component initial, final = 0.0177023 1.9296e-08 Final line search alpha, max atom move = 0.5 9.64801e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7417 | 2.7417 | 2.7417 | 0.0 | 95.71 Neigh | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.04 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 0.73 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.03 Other | | 0.09985 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 642113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642113 -2.7576173 -2.7576173 -4.9174102 0.81485996 -0.093237582 -15.473853 -2.7576173 0 642200 -2.7577401 -2.7577401 -0.35396178 0.25417083 -0.56085863 -0.75519754 -2.7577401 0 642300 -2.7577417 -2.7577417 -0.018655144 0.10030939 0.033713613 -0.18998843 -2.7577417 0 642400 -2.7577424 -2.7577424 0.11565716 0.012180838 0.1933658 0.14142484 -2.7577424 0 642500 -2.7577428 -2.7577428 0.014645098 0.022102582 0.0080580883 0.013774625 -2.7577428 0 642600 -2.7577428 -2.7577428 0.0053159499 0.0017694305 0.0084991641 0.0056792551 -2.7577428 0 642700 -2.7577428 -2.7577428 0.00027548308 0.00043580959 9.7933449e-05 0.00029270622 -2.7577428 0 642800 -2.7577428 -2.7577428 3.2235673e-06 7.2613392e-07 6.1444635e-06 2.8001044e-06 -2.7577428 0 642817 -2.7577428 -2.7577428 1.500761e-07 -4.9963443e-08 4.6425138e-07 3.5940374e-08 -2.7577428 0 Loop time of 1.807 on 1 procs for 704 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75761726395 -2.7577428014 -2.7577428014 Force two-norm initial, final = 0.0222146 2.74631e-09 Force max component initial, final = 0.021514 6.45209e-10 Final line search alpha, max atom move = 0.5 3.22605e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7255 | 1.7255 | 1.7255 | 0.0 | 95.49 Neigh | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 1.05 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.04 Other | | 0.06096 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 642817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642817 -2.7591763 -2.7591763 -5.3073047 1.1700296 -0.020115374 -17.071828 -2.7591763 0 642900 -2.7593345 -2.7593345 -0.90982185 -0.70394826 -1.3187402 -0.70677711 -2.7593345 0 643000 -2.7593372 -2.7593372 0.0084870676 -0.065149739 -0.056226535 0.14683748 -2.7593372 0 643100 -2.7593372 -2.7593372 0.017904776 0.0029971922 0.026773032 0.023944105 -2.7593372 0 643200 -2.7593373 -2.7593373 -0.0011510893 0.00093015353 -0.0050134537 0.00063003244 -2.7593373 0 643300 -2.7593373 -2.7593373 -0.00065981727 0.0011360409 -0.0022704869 -0.00084500579 -2.7593373 0 643400 -2.7593373 -2.7593373 9.3086536e-06 -1.7879375e-05 -6.6072046e-06 5.241254e-05 -2.7593373 0 643472 -2.7593373 -2.7593373 -8.0188384e-07 -3.6454137e-07 -1.7162677e-06 -3.2484242e-07 -2.7593373 0 Loop time of 1.63942 on 1 procs for 655 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75917628021 -2.75933726731 -2.75933726731 Force two-norm initial, final = 0.0245693 2.48794e-09 Force max component initial, final = 0.023725 2.38411e-09 Final line search alpha, max atom move = 1 2.38411e-09 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5619 | 1.5619 | 1.5619 | 0.0 | 95.27 Neigh | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.15 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 1.08 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.04 Other | | 0.05662 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643472 -2.7609757 -2.7609757 -6.531648 0.21025013 0.099432323 -19.904626 -2.7609757 0 643500 -2.7611683 -2.7611683 -0.27264652 0.58177856 -0.39860785 -1.0011103 -2.7611683 0 643600 -2.7611875 -2.7611875 -0.072756259 0.0012605056 0.049085358 -0.26861464 -2.7611875 0 643700 -2.761188 -2.761188 -0.11350242 -0.2212358 -0.12205529 0.0027838175 -2.761188 0 643800 -2.7611881 -2.7611881 0.040718496 0.019337019 -0.0087458829 0.11156435 -2.7611881 0 643900 -2.7611881 -2.7611881 0.0029671739 -0.013726303 0.0070293326 0.015598492 -2.7611881 0 644000 -2.7611881 -2.7611881 0.0026071221 0.0024213368 0.0022313738 0.0031686558 -2.7611881 0 644074 -2.7611881 -2.7611881 -4.5753018e-05 9.2519217e-05 -0.00010432268 -0.00012545559 -2.7611881 0 Loop time of 1.55815 on 1 procs for 602 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76097568187 -2.76118814555 -2.76118814555 Force two-norm initial, final = 0.0285187 2.61155e-07 Force max component initial, final = 0.0276482 1.74267e-07 Final line search alpha, max atom move = 1 1.74267e-07 Iterations, force evaluations = 602 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 95.22 Neigh | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.15 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 1.09 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.04 Other | | 0.05434 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644074 -2.7630329 -2.7630329 -7.5235236 -1.086241 0.11436617 -21.598696 -2.7630329 0 644100 -2.7632664 -2.7632664 0.57542525 -0.1038625 -1.700382 3.5305203 -2.7632664 0 644200 -2.7632884 -2.7632884 0.1851686 0.11383455 0.013410775 0.42826049 -2.7632884 0 644300 -2.7632888 -2.7632888 0.018128046 0.023960815 0.044310726 -0.013887402 -2.7632888 0 644400 -2.7632889 -2.7632889 -0.026674362 -0.016035183 -0.021141212 -0.042846691 -2.7632889 0 644500 -2.7632889 -2.7632889 -0.0010741726 -0.0035224725 0.0050034468 -0.004703492 -2.7632889 0 644600 -2.7632889 -2.7632889 0.0025414448 0.00099647711 0.0041941651 0.0024336922 -2.7632889 0 644700 -2.7632889 -2.7632889 -0.00075698598 -0.0026786293 -0.00041727454 0.00082494587 -2.7632889 0 644800 -2.7632889 -2.7632889 -0.00011913015 -0.00013815997 -0.00023545963 1.6229162e-05 -2.7632889 0 644835 -2.7632889 -2.7632889 7.0813395e-05 2.4475211e-05 3.1417279e-06 0.00018482325 -2.7632889 0 Loop time of 1.9117 on 1 procs for 761 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76303292087 -2.76328892509 -2.76328892509 Force two-norm initial, final = 0.0309926 2.65206e-07 Force max component initial, final = 0.0299841 2.56581e-07 Final line search alpha, max atom move = 1 2.56581e-07 Iterations, force evaluations = 761 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8046 | 1.8046 | 1.8046 | 0.0 | 94.40 Neigh | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.10 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 1.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.04 Other | | 0.0832 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644835 -2.76528 -2.76528 -7.2362334 -0.45153406 0.54588809 -21.803054 -2.76528 0 644900 -2.7655461 -2.7655461 0.87305684 0.45013359 1.0091423 1.1598946 -2.7655461 0 645000 -2.7655516 -2.7655516 -0.10129275 -0.16693989 -0.040638882 -0.096299467 -2.7655516 0 645100 -2.7655523 -2.7655523 0.199142 0.19235299 0.28905611 0.11601689 -2.7655523 0 645200 -2.7655525 -2.7655525 0.0442115 0.050492667 0.065301978 0.016839854 -2.7655525 0 645300 -2.7655525 -2.7655525 -0.0030161618 -0.0027724698 -0.0054292795 -0.00084673606 -2.7655525 0 645400 -2.7655525 -2.7655525 0.002636747 0.0037872794 0.0014662711 0.0026566906 -2.7655525 0 645500 -2.7655525 -2.7655525 -4.3131538e-05 -5.9211436e-05 -2.550707e-05 -4.4676108e-05 -2.7655525 0 645600 -2.7655525 -2.7655525 -6.0024205e-06 -2.2411901e-06 -6.532797e-06 -9.2332743e-06 -2.7655525 0 645642 -2.7655525 -2.7655525 8.1761714e-08 -1.8304857e-07 2.0314485e-08 4.0801923e-07 -2.7655525 0 Loop time of 2.20162 on 1 procs for 807 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76527997694 -2.76555253151 -2.76555253151 Force two-norm initial, final = 0.0313124 9.78423e-10 Force max component initial, final = 0.0302483 5.661e-10 Final line search alpha, max atom move = 0.5 2.8305e-10 Iterations, force evaluations = 807 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0802 | 2.0802 | 2.0802 | 0.0 | 94.48 Neigh | 0.0048473 | 0.0048473 | 0.0048473 | 0.0 | 0.22 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 1.95 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.04 Other | | 0.07258 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 645642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645642 -2.7675733 -2.7675733 -7.240005 -1.3359872 1.0077489 -21.391777 -2.7675733 0 645700 -2.7678283 -2.7678283 -0.49878098 -1.2089601 -1.1242366 0.83685381 -2.7678283 0 645800 -2.767838 -2.767838 -0.17239331 -0.085638506 -0.32679819 -0.10474324 -2.767838 0 645900 -2.7678389 -2.7678389 -0.11250511 0.051212533 -0.31702885 -0.071699022 -2.7678389 0 646000 -2.7678392 -2.7678392 -0.014369589 -0.016595256 0.0021469997 -0.028660509 -2.7678392 0 646100 -2.7678393 -2.7678393 -0.003816644 -0.0058918449 0.0082782945 -0.013836381 -2.7678393 0 646200 -2.7678393 -2.7678393 -0.013301778 -0.0044965586 0.0015310564 -0.036939833 -2.7678393 0 646300 -2.7678393 -2.7678393 -0.012326189 -0.0053179044 -0.01512254 -0.016538123 -2.7678393 0 646400 -2.7678393 -2.7678393 -7.4373777e-05 0.00011051296 -0.00012631037 -0.00020732392 -2.7678393 0 646467 -2.7678393 -2.7678393 -0.00019180725 -0.0001182865 -0.0002151363 -0.00024199895 -2.7678393 0 Loop time of 2.58365 on 1 procs for 825 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76757331633 -2.76783932531 -2.76783932531 Force two-norm initial, final = 0.0308117 4.82189e-07 Force max component initial, final = 0.0296595 3.35565e-07 Final line search alpha, max atom move = 1 3.35565e-07 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4567 | 2.4567 | 2.4567 | 0.0 | 95.08 Neigh | 0.001986 | 0.001986 | 0.001986 | 0.0 | 0.08 Comm | 0.035752 | 0.035752 | 0.035752 | 0.0 | 1.38 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.04 Other | | 0.08817 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 646467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646467 -2.7697194 -2.7697194 -6.9929324 -2.9069861 1.2982765 -19.370088 -2.7697194 0 646500 -2.7699237 -2.7699237 -0.32289826 -0.84499768 -0.29176857 0.16807148 -2.7699237 0 646600 -2.7699388 -2.7699388 0.019678292 0.23782138 -0.18516676 0.0063802558 -2.7699388 0 646700 -2.7699393 -2.7699393 0.055544918 0.052561351 0.074610706 0.039462696 -2.7699393 0 646800 -2.7699393 -2.7699393 0.0015441114 0.0083153533 -0.0073525608 0.0036695417 -2.7699393 0 646900 -2.7699393 -2.7699393 -0.0014930623 -0.0013257057 -0.0030719695 -8.1511739e-05 -2.7699393 0 647000 -2.7699393 -2.7699393 -2.5358892e-05 -8.5707756e-05 -2.966593e-05 3.929701e-05 -2.7699393 0 647065 -2.7699393 -2.7699393 -1.7171557e-05 3.6112894e-05 0.00012315635 -0.00021078391 -2.7699393 0 Loop time of 1.94424 on 1 procs for 598 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76971941024 -2.76993931332 -2.76993931332 Force two-norm initial, final = 0.0281859 3.43057e-07 Force max component initial, final = 0.0268412 2.92112e-07 Final line search alpha, max atom move = 1 2.92112e-07 Iterations, force evaluations = 598 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8273 | 1.8273 | 1.8273 | 0.0 | 93.98 Neigh | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.91 Comm | 0.015939 | 0.015939 | 0.015939 | 0.0 | 0.82 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.03 Other | | 0.08271 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647065 -2.7714456 -2.7714456 -5.9480149 -3.8120384 2.5827774 -16.614784 -2.7714456 0 647100 -2.7715808 -2.7715808 0.069923609 -1.5789155 1.1268867 0.66179953 -2.7715808 0 647200 -2.771587 -2.771587 -0.078895473 -0.12485441 -0.034494899 -0.077337107 -2.771587 0 647300 -2.7715871 -2.7715871 0.019834529 0.032987169 0.0052581891 0.021258229 -2.7715871 0 647400 -2.7715871 -2.7715871 -0.01495617 0.00069450149 0.0018258418 -0.047388854 -2.7715871 0 647500 -2.7715871 -2.7715871 -0.0037248831 -0.0038893936 -0.0048050248 -0.0024802309 -2.7715871 0 647600 -2.7715871 -2.7715871 0.0015123096 8.5818728e-05 2.5544751e-05 0.0044255654 -2.7715871 0 647700 -2.7715871 -2.7715871 -5.6038861e-06 0.00020581047 0.00011512644 -0.00033774856 -2.7715871 0 647769 -2.7715871 -2.7715871 -2.2051396e-05 9.9728482e-06 5.6322641e-06 -8.17593e-05 -2.7715871 0 Loop time of 1.50542 on 1 procs for 704 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 = -2.77144559922 -2.77158710766 -2.77158710766 Force two-norm initial, final = 0.0245931 2.10704e-07 Force max component initial, final = 0.0230113 1.13249e-07 Final line search alpha, max atom move = 0.5 5.66244e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 94.66 Neigh | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.12 Comm | 0.018635 | 0.018635 | 0.018635 | 0.0 | 1.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.05 Other | | 0.05914 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647769 -2.7724882 -2.7724882 -3.23184 -4.6691264 3.7195835 -8.7459772 -2.7724882 0 647800 -2.7725292 -2.7725292 0.26977798 0.39717633 0.33962626 0.072531348 -2.7725292 0 647900 -2.7725324 -2.7725324 0.0016197192 0.0045373854 0.01574643 -0.015424658 -2.7725324 0 648000 -2.7725324 -2.7725324 -0.0013213103 0.0070993414 -0.001368048 -0.0096952244 -2.7725324 0 648100 -2.7725324 -2.7725324 -0.00096179849 0.002329868 -0.0036079873 -0.0016072762 -2.7725324 0 648200 -2.7725324 -2.7725324 0.0017110156 0.00095751624 0.0023666175 0.0018089131 -2.7725324 0 648300 -2.7725324 -2.7725324 -9.3172734e-05 -9.2956723e-05 -9.937433e-05 -8.718715e-05 -2.7725324 0 648400 -2.7725324 -2.7725324 4.9984284e-05 7.5606295e-05 3.967387e-05 3.4672685e-05 -2.7725324 0 648437 -2.7725324 -2.7725324 3.233821e-05 -4.9734155e-06 0.00012192102 -1.9932972e-05 -2.7725324 0 Loop time of 1.40072 on 1 procs for 668 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 = -2.77248824735 -2.77253238859 -2.77253238859 Force two-norm initial, final = 0.015055 1.73681e-07 Force max component initial, final = 0.0121081 1.68721e-07 Final line search alpha, max atom move = 1 1.68721e-07 Iterations, force evaluations = 668 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 94.58 Neigh | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.12 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 1.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.05 Other | | 0.05573 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648437 -2.7726963 -2.7726963 -0.61392019 -5.0601861 4.7237364 -1.5053108 -2.7726963 0 648500 -2.7726989 -2.7726989 -0.055768287 -0.10958021 -0.089178539 0.031453889 -2.7726989 0 648600 -2.772699 -2.772699 -0.072732693 -0.060506506 -0.060562333 -0.097129239 -2.772699 0 648700 -2.772699 -2.772699 -0.001527655 0.0031541789 0.0027817955 -0.010518939 -2.772699 0 648800 -2.772699 -2.772699 -4.7947556e-05 0.0012088097 -0.0014992678 0.00014661542 -2.772699 0 648900 -2.772699 -2.772699 8.6326914e-05 0.00015540042 4.8794405e-05 5.4785922e-05 -2.772699 0 649000 -2.772699 -2.772699 2.7963835e-05 7.5221774e-05 4.744634e-06 3.9250967e-06 -2.772699 0 649100 -2.772699 -2.772699 1.5707174e-07 -1.3757369e-07 5.1716289e-07 9.1626027e-08 -2.772699 0 649200 -2.772699 -2.772699 -5.0447989e-09 -3.8726574e-09 -2.0706823e-09 -9.1910571e-09 -2.772699 0 649228 -2.772699 -2.772699 -1.1971476e-09 -3.0293225e-09 -3.8795236e-09 3.3174032e-09 -2.772699 0 Loop time of 1.87372 on 1 procs for 791 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77269625394 -2.77269901335 -2.77269901335 Force two-norm initial, final = 0.00982331 1.38555e-11 Force max component initial, final = 0.00700397 5.36834e-12 Final line search alpha, max atom move = 1 5.36834e-12 Iterations, force evaluations = 791 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7846 | 1.7846 | 1.7846 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 1.11 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.0673 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 649228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649228 -2.7721996 -2.7721996 1.7393181 -4.9496904 5.3084275 4.8592172 -2.7721996 0 649300 -2.7722133 -2.7722133 -0.32063385 -0.43856225 -0.38932232 -0.13401698 -2.7722133 0 649400 -2.7722136 -2.7722136 0.0053366182 0.024463306 0.019388882 -0.027842333 -2.7722136 0 649500 -2.7722136 -2.7722136 0.0064291639 0.0030121089 -0.00019805314 0.016473436 -2.7722136 0 649600 -2.7722136 -2.7722136 -0.00094860035 -0.00072751805 -0.00064825811 -0.0014700249 -2.7722136 0 649700 -2.7722136 -2.7722136 -1.0327004e-05 -6.7110734e-05 -3.1542149e-05 6.7671873e-05 -2.7722136 0 649800 -2.7722136 -2.7722136 4.8884562e-05 5.6709959e-05 1.290349e-05 7.7040238e-05 -2.7722136 0 649848 -2.7722136 -2.7722136 -4.3725423e-05 -4.2246721e-05 -5.3562744e-05 -3.5366804e-05 -2.7722136 0 Loop time of 2.56415 on 1 procs for 620 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77219962822 -2.77221357655 -2.77221357655 Force two-norm initial, final = 0.0122409 1.07314e-07 Force max component initial, final = 0.00734729 7.41272e-08 Final line search alpha, max atom move = 1 7.41272e-08 Iterations, force evaluations = 620 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3945 | 2.3945 | 2.3945 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035788 | 0.035788 | 0.035788 | 0.0 | 1.40 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.03 Other | | 0.1331 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 649848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649848 -2.7712851 -2.7712851 3.4774374 -4.0292142 5.3456491 9.1158774 -2.7712851 0 649900 -2.7713257 -2.7713257 -0.77152093 -1.0242723 -0.12938248 -1.160908 -2.7713257 0 650000 -2.771328 -2.771328 -0.19952845 -0.2464108 0.077349738 -0.42952429 -2.771328 0 650100 -2.7713281 -2.7713281 -0.031983311 -0.047507339 -0.0057374829 -0.042705112 -2.7713281 0 650200 -2.7713281 -2.7713281 0.0031756185 0.0018921494 0.023869194 -0.016234488 -2.7713281 0 650300 -2.7713281 -2.7713281 -0.00051786313 0.005083533 -0.00094645653 -0.0056906659 -2.7713281 0 650400 -2.7713281 -2.7713281 6.1323525e-06 0.00084570781 -2.2747849e-05 -0.0008045629 -2.7713281 0 650462 -2.7713281 -2.7713281 -4.7495046e-05 -7.4845457e-05 -5.1702373e-05 -1.5937308e-05 -2.7713281 0 Loop time of 1.6394 on 1 procs for 614 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77128513108 -2.77132811311 -2.77132811311 Force two-norm initial, final = 0.0160614 1.47131e-07 Force max component initial, final = 0.0126184 1.03646e-07 Final line search alpha, max atom move = 1 1.03646e-07 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 93.60 Neigh | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.10 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 1.07 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.04 Other | | 0.08504 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650462 -2.7702172 -2.7702172 3.8050494 -3.9323492 4.5371801 10.810317 -2.7702172 0 650500 -2.7702732 -2.7702732 0.13368505 -0.34502758 -0.21776429 0.96384703 -2.7702732 0 650600 -2.7702754 -2.7702754 -0.1382661 -0.16420304 -0.13251557 -0.1180797 -2.7702754 0 650700 -2.7702754 -2.7702754 -0.010558689 0.045392439 -0.066895397 -0.010173109 -2.7702754 0 650800 -2.7702754 -2.7702754 0.019671238 0.010408717 0.02609883 0.022506165 -2.7702754 0 650900 -2.7702754 -2.7702754 -4.765239e-05 -7.6384672e-05 1.895858e-05 -8.5531078e-05 -2.7702754 0 650996 -2.7702754 -2.7702754 -2.5202088e-05 -6.0238549e-05 -1.9097951e-05 3.7302378e-06 -2.7702754 0 Loop time of 1.50657 on 1 procs for 534 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77021720167 -2.77027543502 -2.77027543502 Force two-norm initial, final = 0.0176347 9.51334e-08 Force max component initial, final = 0.014967 8.34349e-08 Final line search alpha, max atom move = 1 8.34349e-08 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4416 | 1.4416 | 1.4416 | 0.0 | 95.69 Neigh | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.11 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.99 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.03 Other | | 0.04788 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650996 -2.7691779 -2.7691779 3.9648837 -3.1107436 4.2011372 10.804257 -2.7691779 0 651000 -2.7691894 -2.7691894 -6.2461149 -11.702111 -10.318834 3.2826006 -2.7691894 0 651100 -2.7692377 -2.7692377 -0.23545935 -0.89652629 -0.043602714 0.23375094 -2.7692377 0 651200 -2.7692397 -2.7692397 -0.10155399 -0.032310007 0.0028434591 -0.27519543 -2.7692397 0 651300 -2.7692398 -2.7692398 -0.016104308 0.019661764 -0.039447489 -0.0285272 -2.7692398 0 651400 -2.7692399 -2.7692399 -0.0096988313 -0.022080764 -0.0088832489 0.0018675193 -2.7692399 0 651500 -2.7692399 -2.7692399 -0.0094265549 -0.006576899 -0.01176355 -0.0099392154 -2.7692399 0 651600 -2.7692399 -2.7692399 -3.9279831e-05 -1.9238634e-05 1.1538409e-05 -0.00011013927 -2.7692399 0 651653 -2.7692399 -2.7692399 6.3443254e-05 0.00010024549 5.4574678e-05 3.5509591e-05 -2.7692399 0 Loop time of 1.78464 on 1 procs for 657 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7691779082 -2.76923987469 -2.76923987469 Force two-norm initial, final = 0.0171414 1.66831e-07 Force max component initial, final = 0.0149621 1.3888e-07 Final line search alpha, max atom move = 1 1.3888e-07 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7034 | 1.7034 | 1.7034 | 0.0 | 95.45 Neigh | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.13 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 1.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.04 Other | | 0.05955 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 651653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651653 -2.7682865 -2.7682865 3.4646165 -2.3838568 3.3487277 9.4289785 -2.7682865 0 651700 -2.768329 -2.768329 -0.05778934 -0.54822149 0.058341397 0.31651207 -2.768329 0 651800 -2.7683299 -2.7683299 -0.0012354594 -0.001384594 0.0038619236 -0.0061837077 -2.7683299 0 651900 -2.7683299 -2.7683299 2.2519734e-05 8.7721731e-05 -7.3236423e-05 5.3073895e-05 -2.7683299 0 652000 -2.7683299 -2.7683299 8.447065e-07 -9.1203502e-06 1.0966244e-05 6.8822538e-07 -2.7683299 0 652012 -2.7683299 -2.7683299 -5.8767698e-08 -9.0315966e-08 8.8411101e-08 -1.7439823e-07 -2.7683299 0 Loop time of 1.1945 on 1 procs for 359 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76828651993 -2.76832991895 -2.76832991895 Force two-norm initial, final = 0.0147031 1.10523e-08 Force max component initial, final = 0.0130612 3.16811e-09 Final line search alpha, max atom move = 0.5 1.58405e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 96.19 Neigh | 0.0019853 | 0.0019853 | 0.0019853 | 0.0 | 0.17 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 0.86 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.03 Other | | 0.03276 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using '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) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652012 -2.7675851 -2.7675851 2.5399496 -2.0150948 2.3003403 7.3346032 -2.7675851 0 652100 -2.7676105 -2.7676105 0.23912423 0.44886949 0.10955084 0.15895235 -2.7676105 0 652200 -2.7676113 -2.7676113 -0.19150885 -0.13614036 -0.25698783 -0.18139837 -2.7676113 0 652300 -2.7676114 -2.7676114 0.0096103737 -0.0097755729 0.02630169 0.012305004 -2.7676114 0 652400 -2.7676114 -2.7676114 -0.001289865 0.021759375 0.0046229725 -0.030251943 -2.7676114 0 652476 -2.7676114 -2.7676114 -0.00012181914 0.00012912529 3.5709388e-05 -0.0005302921 -2.7676114 0 Loop time of 1.07431 on 1 procs for 464 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76758507518 -2.76761136706 -2.76761136706 Force two-norm initial, final = 0.0113607 7.81726e-07 Force max component initial, final = 0.0101623 7.34705e-07 Final line search alpha, max atom move = 1 7.34705e-07 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 94.75 Neigh | 0.0023317 | 0.0023317 | 0.0023317 | 0.0 | 0.22 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 1.19 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.04 Other | | 0.04069 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652476 -2.7671045 -2.7671045 1.8410987 -1.0979225 1.6210815 5.0001371 -2.7671045 0 652500 -2.7671158 -2.7671158 -0.070653086 0.014215986 -0.099266084 -0.12690916 -2.7671158 0 652600 -2.7671168 -2.7671168 0.0014491464 0.016446166 -0.013724057 0.0016253301 -2.7671168 0 652700 -2.7671168 -2.7671168 0.00029866802 -0.0001919471 0.0010991943 -1.1243108e-05 -2.7671168 0 652800 -2.7671168 -2.7671168 5.2386757e-07 3.7165213e-06 -1.0280811e-06 -1.1168375e-06 -2.7671168 0 652831 -2.7671168 -2.7671168 2.3666187e-09 -1.6739157e-08 -5.2512713e-09 2.9090285e-08 -2.7671168 0 Loop time of 0.781468 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 = -2.76710449483 -2.76711675929 -2.76711675929 Force two-norm initial, final = 0.00767857 3.78858e-09 Force max component initial, final = 0.00692896 9.78129e-10 Final line search alpha, max atom move = 0.5 4.89064e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7403 | 0.7403 | 0.7403 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097094 | 0.0097094 | 0.0097094 | 0.0 | 1.24 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.05 Other | | 0.03103 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652831 -2.7668563 -2.7668563 1.0906468 -0.24779927 1.0093155 2.5104242 -2.7668563 0 652900 -2.7668593 -2.7668593 -0.070926437 -0.086393025 0.079398193 -0.20578448 -2.7668593 0 653000 -2.7668594 -2.7668594 -0.023471909 -0.0082285867 0.0032872564 -0.065474395 -2.7668594 0 653100 -2.7668594 -2.7668594 -0.0030697716 0.0014146604 -0.0021007018 -0.0085232735 -2.7668594 0 653200 -2.7668594 -2.7668594 0.010218774 0.0042797431 0.0050633324 0.021313248 -2.7668594 0 653300 -2.7668594 -2.7668594 0.0004435466 0.00040784803 0.00045348154 0.00046931024 -2.7668594 0 653400 -2.7668594 -2.7668594 1.2167792e-05 2.3510007e-05 1.7333594e-05 -4.3402246e-06 -2.7668594 0 653500 -2.7668594 -2.7668594 -5.0017029e-07 1.2744619e-07 3.62332e-07 -1.9902891e-06 -2.7668594 0 653600 -2.7668594 -2.7668594 1.2204963e-07 -6.5753123e-08 3.4097128e-07 9.0930728e-08 -2.7668594 0 653700 -2.7668594 -2.7668594 8.6245704e-09 1.7278715e-08 -4.5014413e-09 1.3096438e-08 -2.7668594 0 653766 -2.7668594 -2.7668594 2.6779104e-11 2.3103047e-11 3.3884643e-13 5.6895418e-11 -2.7668594 0 Loop time of 2.21748 on 1 procs for 935 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 = -2.76685630395 -2.7668593969 -2.7668593969 Force two-norm initial, final = 0.00388107 1.35099e-13 Force max component initial, final = 0.00347926 7.88532e-14 Final line search alpha, max atom move = 1 7.88532e-14 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1092 | 2.1092 | 2.1092 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 1.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.08168 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 653766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653766 -2.7668516 -2.7668516 -0.56480601 -0.41897411 -0.58727347 -0.68817045 -2.7668516 0 653800 -2.7668517 -2.7668517 0.097537533 0.083174688 0.10292527 0.10651264 -2.7668517 0 653900 -2.7668518 -2.7668518 -0.012300373 -0.014520264 -0.01204094 -0.010339917 -2.7668518 0 654000 -2.7668518 -2.7668518 0.0041658704 0.004713704 0.00544626 0.0023376474 -2.7668518 0 654100 -2.7668518 -2.7668518 -0.00090718338 -0.0012064031 -0.00094651892 -0.00056862814 -2.7668518 0 654200 -2.7668518 -2.7668518 0.0018566444 0.0012270751 0.0023695187 0.0019733393 -2.7668518 0 654300 -2.7668518 -2.7668518 -4.8680547e-05 -5.5455466e-05 -4.4842833e-05 -4.5743341e-05 -2.7668518 0 654333 -2.7668518 -2.7668518 -0.00015293158 -0.00026935539 -6.1859762e-06 -0.00018325336 -2.7668518 0 Loop time of 1.30084 on 1 procs for 567 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76685161771 -2.76685175371 -2.76685175371 Force two-norm initial, final = 0.00138953 4.52801e-07 Force max component initial, final = 0.000953821 3.73324e-07 Final line search alpha, max atom move = 1 3.73324e-07 Iterations, force evaluations = 567 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015744 | 0.015744 | 0.015744 | 0.0 | 1.21 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.05104 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 654333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654333 -2.7671063 -2.7671063 -0.62156317 0.98216116 -0.63748979 -2.2093609 -2.7671063 0 654400 -2.7671094 -2.7671094 0.01439844 0.00049807716 0.05364432 -0.010947077 -2.7671094 0 654500 -2.7671094 -2.7671094 0.0060594615 -0.003811431 0.007646817 0.014342999 -2.7671094 0 654600 -2.7671094 -2.7671094 -0.00013658743 -0.00042517924 -0.00031463294 0.0003300499 -2.7671094 0 654692 -2.7671094 -2.7671094 -3.509031e-08 1.154085e-07 -7.9148432e-08 -1.4153099e-07 -2.7671094 0 Loop time of 0.879914 on 1 procs for 359 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 = -2.76710628049 -2.76710941516 -2.76710941516 Force two-norm initial, final = 0.00360244 1.77077e-09 Force max component initial, final = 0.00306212 3.74801e-10 Final line search alpha, max atom move = 1 3.74801e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83525 | 0.83525 | 0.83525 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 1.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.04 Other | | 0.03381 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 654692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654692 -2.7675928 -2.7675928 -1.8350986 1.150152 -1.5992724 -5.0561755 -2.7675928 0 654700 -2.7676022 -2.7676022 -0.038008254 0.82785235 -0.12476243 -0.81711468 -2.7676022 0 654800 -2.7676063 -2.7676063 -0.013562559 -0.0077697931 -0.013658418 -0.019259467 -2.7676063 0 654900 -2.7676063 -2.7676063 -0.0011260823 0.0018521999 -0.0029662265 -0.0022642203 -2.7676063 0 654976 -2.7676063 -2.7676063 8.2865864e-06 -5.3590654e-05 9.4776729e-05 -1.6326316e-05 -2.7676063 0 Loop time of 0.693865 on 1 procs for 284 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 = -2.76759278863 -2.76760629871 -2.76760629871 Force two-norm initial, final = 0.00776345 1.87243e-07 Force max component initial, final = 0.00700741 1.31338e-07 Final line search alpha, max atom move = 1 1.31338e-07 Iterations, force evaluations = 284 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65885 | 0.65885 | 0.65885 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081587 | 0.0081587 | 0.0081587 | 0.0 | 1.18 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.04 Other | | 0.0265 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 654976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654976 -2.7682962 -2.7682962 -2.4225338 1.9935909 -2.1784653 -7.0827269 -2.7682962 0 655000 -2.7683199 -2.7683199 -0.090033619 -0.41822883 -0.024708257 0.17283623 -2.7683199 0 655100 -2.768323 -2.768323 -0.00032998484 -0.022434376 -0.16193541 0.18337983 -2.768323 0 655200 -2.7683232 -2.7683232 0.012111458 -0.0038894752 -0.022747355 0.062971205 -2.7683232 0 655300 -2.7683233 -2.7683233 0.0089440497 0.0032873109 0.010701059 0.012843779 -2.7683233 0 655400 -2.7683233 -2.7683233 0.0017759027 8.6060293e-05 0.0022690729 0.0029725749 -2.7683233 0 655500 -2.7683233 -2.7683233 0.0006156197 0.001005769 -5.3445138e-05 0.00089453524 -2.7683233 0 655586 -2.7683233 -2.7683233 5.6142277e-05 5.1185376e-05 2.4037382e-05 9.3204074e-05 -2.7683233 0 Loop time of 1.40703 on 1 procs for 610 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 = -2.76829617331 -2.76832326072 -2.76832326072 Force two-norm initial, final = 0.0109737 2.46125e-07 Force max component initial, final = 0.00981477 1.29161e-07 Final line search alpha, max atom move = 1 1.29161e-07 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3343 | 1.3343 | 1.3343 | 0.0 | 94.83 Neigh | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.08 Comm | 0.016857 | 0.016857 | 0.016857 | 0.0 | 1.20 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.04 Other | | 0.05399 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 655586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655586 -2.7691876 -2.7691876 -2.8608086 2.7002135 -2.9470142 -8.3356253 -2.7691876 0 655600 -2.7692213 -2.7692213 2.0565471 1.9333757 1.314964 2.9213015 -2.7692213 0 655700 -2.7692278 -2.7692278 -0.067513056 -0.4399413 0.18594127 0.05146086 -2.7692278 0 655800 -2.7692281 -2.7692281 0.00843906 0.0025770612 0.034157603 -0.011417484 -2.7692281 0 655900 -2.7692281 -2.7692281 0.0061596738 0.0057737316 0.0092614027 0.003443887 -2.7692281 0 656000 -2.7692281 -2.7692281 -0.00043201294 8.2024913e-05 0.00035449259 -0.0017325563 -2.7692281 0 656100 -2.7692281 -2.7692281 0.00017571049 6.9081868e-05 -0.00010943203 0.00056748163 -2.7692281 0 656144 -2.7692281 -2.7692281 -1.0848006e-05 -4.1993795e-05 -1.3554914e-05 2.3004692e-05 -2.7692281 0 Loop time of 1.28168 on 1 procs for 558 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 = -2.76918763175 -2.76922811099 -2.76922811099 Force two-norm initial, final = 0.0132366 1.0773e-07 Force max component initial, final = 0.011549 5.81645e-08 Final line search alpha, max atom move = 1 5.81645e-08 Iterations, force evaluations = 558 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 94.68 Neigh | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.13 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 1.22 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.05 Other | | 0.05023 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 656144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656144 -2.770198 -2.770198 -3.9221829 2.2700174 -3.7819485 -10.254618 -2.770198 0 656200 -2.7702521 -2.7702521 -0.56607293 -0.7569557 -0.36483565 -0.57642743 -2.7702521 0 656300 -2.7702561 -2.7702561 -0.26043091 -0.15208083 -0.41254098 -0.21667094 -2.7702561 0 656400 -2.7702564 -2.7702564 -0.008667475 -0.021659218 -0.064453627 0.060110421 -2.7702564 0 656500 -2.7702564 -2.7702564 0.019437812 0.018789433 0.020188505 0.019335499 -2.7702564 0 656600 -2.7702564 -2.7702564 0.000116435 -0.00046811085 0.0014604303 -0.00064301447 -2.7702564 0 656700 -2.7702564 -2.7702564 -0.00030742892 0.00049785342 -0.0006954859 -0.00072465428 -2.7702564 0 656800 -2.7702564 -2.7702564 -2.186612e-06 -3.2267879e-06 -1.1854921e-06 -2.1475562e-06 -2.7702564 0 656855 -2.7702564 -2.7702564 -2.8239742e-09 8.9064199e-07 -2.8241818e-07 -6.1669574e-07 -2.7702564 0 Loop time of 1.71074 on 1 procs for 711 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77019803385 -2.77025641218 -2.77025641218 Force two-norm initial, final = 0.0159285 1.61951e-09 Force max component initial, final = 0.0142049 1.23324e-09 Final line search alpha, max atom move = 0.5 6.1662e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.624 | 1.624 | 1.624 | 0.0 | 94.93 Neigh | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 1.17 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.04 Other | | 0.06485 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 656855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656855 -2.7712395 -2.7712395 -3.366979 3.6119262 -4.0660105 -9.6468528 -2.7712395 0 656900 -2.7712902 -2.7712902 -0.0056318941 0.022062209 -0.19637292 0.15741503 -2.7712902 0 657000 -2.7712923 -2.7712923 -0.10911761 -0.20756169 -0.0052450633 -0.11454607 -2.7712923 0 657100 -2.7712924 -2.7712924 -0.0057331189 -0.0012908889 -0.013614758 -0.0022937094 -2.7712924 0 657200 -2.7712924 -2.7712924 -0.0015399991 -0.010844001 0.0060240561 0.00019994737 -2.7712924 0 657300 -2.7712924 -2.7712924 0.00018975534 0.00026983253 0.00020277978 9.6653709e-05 -2.7712924 0 657400 -2.7712924 -2.7712924 -0.000174497 -0.00027794607 -0.00020722002 -3.8324905e-05 -2.7712924 0 657500 -2.7712924 -2.7712924 2.1657201e-05 2.7310866e-05 3.6225741e-05 1.4349961e-06 -2.7712924 0 657562 -2.7712924 -2.7712924 2.9746102e-10 -2.9472394e-08 4.7579977e-08 -1.72152e-08 -2.7712924 0 Loop time of 2.06708 on 1 procs for 707 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77123950158 -2.77129236857 -2.77129236857 Force two-norm initial, final = 0.0157866 8.82707e-10 Force max component initial, final = 0.0133591 1.96018e-10 Final line search alpha, max atom move = 0.5 9.80092e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9553 | 1.9553 | 1.9553 | 0.0 | 94.59 Neigh | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.11 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 0.98 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.04 Other | | 0.08835 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657562 -2.7720932 -2.7720932 -3.0352398 3.69886 -4.8674133 -7.9371659 -2.7720932 0 657600 -2.7721268 -2.7721268 0.48017719 0.090956847 0.74989293 0.59968181 -2.7721268 0 657700 -2.7721293 -2.7721293 0.10200348 0.090280841 -0.16504199 0.3807716 -2.7721293 0 657800 -2.7721297 -2.7721297 -0.030724798 -0.053186667 -0.063871179 0.024883453 -2.7721297 0 657900 -2.7721297 -2.7721297 -0.022792216 -0.017625472 -0.028510292 -0.022240885 -2.7721297 0 658000 -2.7721297 -2.7721297 0.0018363078 0.039568658 -0.016870397 -0.017189338 -2.7721297 0 658100 -2.7721297 -2.7721297 -0.0014170844 -0.0011373207 0.00017476056 -0.0032886929 -2.7721297 0 658176 -2.7721297 -2.7721297 -3.9171909e-05 4.9395092e-05 -0.00023638506 6.9474245e-05 -2.7721297 0 Loop time of 1.52561 on 1 procs for 614 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7720931668 -2.77212967367 -2.77212967367 Force two-norm initial, final = 0.0142144 3.52988e-07 Force max component initial, final = 0.010989 3.27266e-07 Final line search alpha, max atom move = 1 3.27266e-07 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 95.26 Neigh | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.10 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 1.10 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.04 Other | | 0.05318 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658176 -2.7725188 -2.7725188 -1.3513062 4.7481171 -4.9869699 -3.8150658 -2.7725188 0 658200 -2.7725278 -2.7725278 -0.059803664 0.69611577 -0.3273334 -0.54819335 -2.7725278 0 658300 -2.7725284 -2.7725284 -0.020548992 -0.022453869 -0.014232449 -0.024960659 -2.7725284 0 658400 -2.7725284 -2.7725284 -0.00051494427 -0.0003191906 -0.00046584219 -0.00075980002 -2.7725284 0 658500 -2.7725284 -2.7725284 0.00035665075 0.00037683788 0.0003326905 0.00036042388 -2.7725284 0 658539 -2.7725284 -2.7725284 2.578534e-07 6.1109181e-06 -3.5586738e-06 -1.7786841e-06 -2.7725284 0 Loop time of 0.830233 on 1 procs for 363 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 = -2.7725187713 -2.77252844183 -2.77252844183 Force two-norm initial, final = 0.0110001 1.53341e-07 Force max component initial, final = 0.00690312 4.49819e-08 Final line search alpha, max atom move = 0.5 2.24909e-08 Iterations, force evaluations = 363 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78654 | 0.78654 | 0.78654 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 1.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.04 Other | | 0.03313 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 658539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658539 -2.7722433 -2.7722433 1.043098 5.125157 -4.6704339 2.674571 -2.7722433 0 658600 -2.7722484 -2.7722484 -0.12796507 -0.20600215 -0.204433 0.026539949 -2.7722484 0 658700 -2.7722485 -2.7722485 -0.0061547303 -0.020614232 -0.024321151 0.026471193 -2.7722485 0 658800 -2.7722485 -2.7722485 0.0019245588 -0.0042840696 -0.0044031279 0.014460874 -2.7722485 0 658900 -2.7722485 -2.7722485 1.1143396e-05 -3.9465631e-06 1.9398793e-05 1.7977958e-05 -2.7722485 0 658901 -2.7722485 -2.7722485 1.1143396e-05 -3.9465631e-06 1.9398793e-05 1.7977958e-05 -2.7722485 0 Loop time of 0.807655 on 1 procs for 362 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 = -2.7722432615 -2.77224849494 -2.77224849494 Force two-norm initial, final = 0.0103405 1.7995e-07 Force max component initial, final = 0.0070938 4.78251e-08 Final line search alpha, max atom move = 0.5 2.39126e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76458 | 0.76458 | 0.76458 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010088 | 0.010088 | 0.010088 | 0.0 | 1.25 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.05 Other | | 0.03254 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 658901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658901 -2.7711325 -2.7711325 3.9727727 5.0510466 -3.9110301 10.778302 -2.7711325 0 659000 -2.7711916 -2.7711916 -0.49271144 -0.40833439 -0.44747221 -0.62232773 -2.7711916 0 659100 -2.7711917 -2.7711917 -0.0087067783 -0.0091389746 -0.0041803657 -0.012800995 -2.7711917 0 659200 -2.7711917 -2.7711917 -0.00011905704 0.00015983394 0.00047620116 -0.00099320624 -2.7711917 0 659260 -2.7711917 -2.7711917 1.5008917e-05 8.4704664e-06 -4.9671217e-05 8.6227502e-05 -2.7711917 0 Loop time of 0.799805 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 = -2.77113245313 -2.77119172656 -2.77119172656 Force two-norm initial, final = 0.0178555 1.46707e-07 Force max component initial, final = 0.0149193 1.19348e-07 Final line search alpha, max atom move = 0.5 5.9674e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75554 | 0.75554 | 0.75554 | 0.0 | 94.47 Neigh | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.24 Comm | 0.0099599 | 0.0099599 | 0.0099599 | 0.0 | 1.25 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.05 Other | | 0.03189 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659260 -2.7693038 -2.7693038 7.4263139 5.1575074 -2.4638283 19.585263 -2.7693038 0 659300 -2.769466 -2.769466 -0.34585324 1.0048974 -1.9883206 -0.054136449 -2.769466 0 659400 -2.7694757 -2.7694757 0.27030936 0.58078272 0.01429289 0.21585246 -2.7694757 0 659500 -2.7694771 -2.7694771 -0.0026794685 0.13924122 -0.017318429 -0.12996119 -2.7694771 0 659600 -2.7694772 -2.7694772 -0.012369138 0.019187048 -0.021824767 -0.034469694 -2.7694772 0 659700 -2.7694772 -2.7694772 0.017532741 -0.020281864 -0.011350471 0.084230557 -2.7694772 0 659800 -2.7694772 -2.7694772 -0.0034704376 -0.0080650911 -0.0060661484 0.0037199268 -2.7694772 0 659900 -2.7694772 -2.7694772 -0.0018242784 -0.001714554 -0.0011520537 -0.0026062274 -2.7694772 0 659966 -2.7694772 -2.7694772 -1.321527e-08 -1.4695972e-06 3.3758876e-06 -1.9459361e-06 -2.7694772 0 Loop time of 1.74525 on 1 procs for 706 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76930383477 -2.76947721106 -2.76947721106 Force two-norm initial, final = 0.0291977 4.06385e-08 Force max component initial, final = 0.0271163 8.65429e-09 Final line search alpha, max atom move = 0.5 4.32714e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6586 | 1.6586 | 1.6586 | 0.0 | 95.04 Neigh | 0.0029001 | 0.0029001 | 0.0029001 | 0.0 | 0.17 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 1.12 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.04 Other | | 0.06333 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 659966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659966 -2.7671021 -2.7671021 8.3584134 2.9673915 -1.7193252 23.827174 -2.7671021 0 660000 -2.7673494 -2.7673494 -0.2456195 -2.2181228 -0.10927818 1.5905425 -2.7673494 0 660100 -2.7673628 -2.7673628 0.13680026 0.15751536 0.19607714 0.05680828 -2.7673628 0 660200 -2.767363 -2.767363 -0.0095240703 0.013292975 -0.0028461792 -0.039019007 -2.767363 0 660300 -2.767363 -2.767363 -0.037275004 -0.027473442 -0.043633127 -0.040718442 -2.767363 0 660400 -2.767363 -2.767363 0.002416268 0.001484945 0.0027953717 0.0029684873 -2.767363 0 660500 -2.767363 -2.767363 -0.0044626341 -0.0061471195 -0.0042936084 -0.0029471744 -2.767363 0 660600 -2.767363 -2.767363 0.0011268464 0.0011992139 0.0022091032 -2.7777889e-05 -2.767363 0 660672 -2.767363 -2.767363 -4.8697436e-08 2.6192425e-05 -8.8518767e-06 -1.7486641e-05 -2.767363 0 Loop time of 1.57148 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 = -2.76710213208 -2.76736300067 -2.76736300067 Force two-norm initial, final = 0.0346324 2.92248e-07 Force max component initial, final = 0.0330038 6.33184e-08 Final line search alpha, max atom move = 0.5 3.16592e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 94.28 Neigh | 0.0060391 | 0.0060391 | 0.0060391 | 0.0 | 0.38 Comm | 0.020016 | 0.020016 | 0.020016 | 0.0 | 1.27 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.04 Other | | 0.06297 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 660672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660672 -2.764795 -2.764795 8.802749 1.1835555 -1.3442278 26.568919 -2.764795 0 660700 -2.7650897 -2.7650897 0.12567515 1.2577162 -0.0041028444 -0.8765879 -2.7650897 0 660800 -2.7651027 -2.7651027 0.042287239 -0.15453634 0.24252227 0.038875793 -2.7651027 0 660900 -2.7651041 -2.7651041 0.024686641 0.18114738 0.049710409 -0.15679787 -2.7651041 0 661000 -2.7651043 -2.7651043 0.005510879 0.024233565 0.035200678 -0.042901606 -2.7651043 0 661100 -2.7651044 -2.7651044 -0.0014059535 -0.0004882378 -0.00037840416 -0.0033512184 -2.7651044 0 661200 -2.7651044 -2.7651044 0.00048371027 0.00068230597 0.00068743735 8.1387478e-05 -2.7651044 0 661210 -2.7651044 -2.7651044 0.00024660399 -5.9050716e-05 -0.00013217465 0.00093103733 -2.7651044 0 Loop time of 1.17921 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76479500431 -2.76510438434 -2.76510438434 Force two-norm initial, final = 0.0383043 1.37664e-06 Force max component initial, final = 0.036821 1.29015e-06 Final line search alpha, max atom move = 1 1.29015e-06 Iterations, force evaluations = 538 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 94.47 Neigh | 0.0021436 | 0.0021436 | 0.0021436 | 0.0 | 0.18 Comm | 0.014764 | 0.014764 | 0.014764 | 0.0 | 1.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.05 Other | | 0.04763 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 661210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661210 -2.762573 -2.762573 9.3122138 0.89888484 -0.57824171 27.615998 -2.762573 0 661300 -2.7628915 -2.7628915 -0.34642905 -2.0470479 -0.20213024 1.209891 -2.7628915 0 661400 -2.7628929 -2.7628929 -0.045031124 -0.017930317 -0.069442508 -0.047720546 -2.7628929 0 661500 -2.762893 -2.762893 0.061622681 0.027956317 0.11273884 0.044172884 -2.762893 0 661600 -2.762893 -2.762893 0.0010757037 0.00059784972 0.00063910481 0.0019901564 -2.762893 0 661700 -2.762893 -2.762893 -0.00017459058 -0.0010530785 -0.0012010176 0.0017303244 -2.762893 0 661800 -2.762893 -2.762893 -0.00043417547 -0.00065392304 -0.0006798455 3.124212e-05 -2.762893 0 661848 -2.762893 -2.762893 0.00033452213 0.00034821998 0.00035316798 0.00030217844 -2.762893 0 Loop time of 1.45747 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76257300769 -2.76289296347 -2.76289296347 Force two-norm initial, final = 0.0396934 8.15302e-07 Force max component initial, final = 0.0382933 4.89996e-07 Final line search alpha, max atom move = 1 4.89996e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 94.48 Neigh | 0.0028589 | 0.0028589 | 0.0028589 | 0.0 | 0.20 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 1.25 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.04 Other | | 0.05875 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 661848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661848 -2.760578 -2.760578 9.026448 0.31530726 0.013300277 26.750737 -2.760578 0 661900 -2.7608617 -2.7608617 -0.11212746 -0.075905468 0.23563644 -0.49611335 -2.7608617 0 662000 -2.7608658 -2.7608658 -0.080279893 0.017963071 -0.073410773 -0.18539198 -2.7608658 0 662100 -2.7608672 -2.7608672 -0.056506909 -0.1540319 0.070066105 -0.085554933 -2.7608672 0 662200 -2.7608679 -2.7608679 -0.10225241 0.046466376 -0.24472962 -0.10849399 -2.7608679 0 662300 -2.7608687 -2.7608687 0.024133452 0.045317169 0.010388422 0.016694765 -2.7608687 0 662400 -2.7608687 -2.7608687 0.0049635124 0.00078179605 0.011356914 0.0027518272 -2.7608687 0 662500 -2.7608687 -2.7608687 0.00081624702 0.0024827644 -0.00070752728 0.00067350391 -2.7608687 0 662555 -2.7608687 -2.7608687 4.2327058e-06 2.4169205e-07 4.9805904e-06 7.4758349e-06 -2.7608687 0 Loop time of 1.548 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 = -2.76057798819 -2.76086873182 -2.76086873182 Force two-norm initial, final = 0.0383709 1.70826e-07 Force max component initial, final = 0.0371164 3.0468e-08 Final line search alpha, max atom move = 0.5 1.5234e-08 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 94.39 Neigh | 0.00473 | 0.00473 | 0.00473 | 0.0 | 0.31 Comm | 0.019496 | 0.019496 | 0.019496 | 0.0 | 1.26 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.0618 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662555 -2.7588421 -2.7588421 7.5520074 -0.93199592 -0.16797984 23.755998 -2.7588421 0 662600 -2.7590695 -2.7590695 -0.1971538 -0.218059 -0.13766206 -0.23574036 -2.7590695 0 662700 -2.7590734 -2.7590734 -0.075710596 -0.043936512 -0.19768898 0.014493706 -2.7590734 0 662800 -2.7590741 -2.7590741 -0.079991954 -0.11592299 -0.14580357 0.021750705 -2.7590741 0 662900 -2.7590745 -2.7590745 -0.049276824 -0.076600962 -0.040274992 -0.030954517 -2.7590745 0 663000 -2.7590748 -2.7590748 -0.024973371 0.0096042747 -0.024818463 -0.059705924 -2.7590748 0 663100 -2.7590748 -2.7590748 -0.0021191376 -0.0092368494 8.9695727e-05 0.0027897409 -2.7590748 0 663200 -2.7590748 -2.7590748 0.0021280651 0.0027991967 0.0010257508 0.002559248 -2.7590748 0 663300 -2.7590748 -2.7590748 -0.0003383221 -0.00026052082 3.1170291e-05 -0.00078561578 -2.7590748 0 663400 -2.7590748 -2.7590748 -0.00016605534 -3.4248892e-05 2.1273253e-05 -0.00048519037 -2.7590748 0 663497 -2.7590748 -2.7590748 6.7611643e-06 -1.9071545e-06 2.0522185e-06 2.0138429e-05 -2.7590748 0 Loop time of 2.12402 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.758842145 -2.75907480749 -2.75907480749 Force two-norm initial, final = 0.0341142 2.82908e-08 Force max component initial, final = 0.0329819 2.79584e-08 Final line search alpha, max atom move = 1 2.79584e-08 Iterations, force evaluations = 942 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0098 | 2.0098 | 2.0098 | 0.0 | 94.62 Neigh | 0.0031331 | 0.0031331 | 0.0031331 | 0.0 | 0.15 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 1.23 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.05 Other | | 0.08373 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 663497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663497 -2.7588636 -2.7588636 0.80864907 0.19826662 -0.29878383 2.5264644 -2.7588636 0 663500 -2.7588645 -2.7588645 1.3447708 -0.95250813 1.1981933 3.7886274 -2.7588645 0 663600 -2.7588666 -2.7588666 0.010509857 0.049475293 -0.029458406 0.011512684 -2.7588666 0 663700 -2.7588666 -2.7588666 7.4276234e-05 0.0007526265 0.00592966 -0.0064594578 -2.7588666 0 663800 -2.7588666 -2.7588666 4.8602659e-05 -0.0014321896 0.00078422784 0.00079376975 -2.7588666 0 663850 -2.7588666 -2.7588666 -5.5410714e-06 -8.5204498e-06 -2.3000041e-06 -5.8027604e-06 -2.7588666 0 Loop time of 0.799826 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 = -2.75886360621 -2.75886656691 -2.75886656691 Force two-norm initial, final = 0.00365768 3.62416e-08 Force max component initial, final = 0.00350956 1.18366e-08 Final line search alpha, max atom move = 0.5 5.91832e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75784 | 0.75784 | 0.75784 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097697 | 0.0097697 | 0.0097697 | 0.0 | 1.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Other | | 0.03176 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 663850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663850 -2.7571373 -2.7571373 6.3666064 -1.2129161 -0.22108251 20.533818 -2.7571373 0 663900 -2.7573102 -2.7573102 -1.1996467 -2.3906865 0.24044407 -1.4486977 -2.7573102 0 664000 -2.7573153 -2.7573153 -0.059141661 0.031300496 -0.032345336 -0.17638014 -2.7573153 0 664100 -2.7573153 -2.7573153 -0.01848701 -0.01044209 -0.020480312 -0.024538629 -2.7573153 0 664200 -2.7573154 -2.7573154 -0.002241984 0.00062149942 0.022344148 -0.0296916 -2.7573154 0 664300 -2.7573154 -2.7573154 -0.00062220629 -0.0018294609 0.0015005158 -0.0015376738 -2.7573154 0 664400 -2.7573154 -2.7573154 1.5838466e-05 3.1143588e-05 -5.348162e-05 6.9853431e-05 -2.7573154 0 664500 -2.7573154 -2.7573154 -2.8998163e-08 1.5440701e-07 -5.3002024e-08 -1.8839947e-07 -2.7573154 0 664600 -2.7573154 -2.7573154 1.2532027e-07 1.1873612e-07 1.1858142e-07 1.3864328e-07 -2.7573154 0 664652 -2.7573154 -2.7573154 1.0021381e-08 -1.1696574e-07 1.8447644e-08 1.2858224e-07 -2.7573154 0 Loop time of 1.67456 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75713731742 -2.75731536217 -2.75731536217 Force two-norm initial, final = 0.0295382 2.60975e-10 Force max component initial, final = 0.0285257 1.78624e-10 Final line search alpha, max atom move = 1 1.78624e-10 Iterations, force evaluations = 802 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 94.52 Neigh | 0.0024068 | 0.0024068 | 0.0024068 | 0.0 | 0.14 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 1.27 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.06724 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 664652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664652 -2.7558746 -2.7558746 5.6852149 -0.99922664 0.021730403 18.033141 -2.7558746 0 664700 -2.756003 -2.756003 0.9300227 1.8017514 0.52394963 0.46436706 -2.756003 0 664800 -2.7560085 -2.7560085 -0.072396723 0.29610251 -0.46706063 -0.046232044 -2.7560085 0 664900 -2.7560092 -2.7560092 -0.1279859 -0.19512844 -0.10301233 -0.085816922 -2.7560092 0 665000 -2.7560095 -2.7560095 -0.044625693 -0.077712242 0.031992511 -0.088157348 -2.7560095 0 665100 -2.7560095 -2.7560095 5.2832051e-05 0.0036249777 0.0078292192 -0.011295701 -2.7560095 0 665200 -2.7560095 -2.7560095 -0.0012400955 0.00018283285 -0.0039928696 8.9750134e-05 -2.7560095 0 665300 -2.7560095 -2.7560095 0.00052686228 0.0018078431 -0.00040942936 0.00018217313 -2.7560095 0 665400 -2.7560095 -2.7560095 -2.6720534e-05 -1.1862246e-05 -1.7981997e-05 -5.0317358e-05 -2.7560095 0 665500 -2.7560095 -2.7560095 -2.6386372e-06 -1.191708e-06 -8.0894563e-06 1.3652527e-06 -2.7560095 0 665600 -2.7560095 -2.7560095 -2.2559515e-07 -3.6851952e-07 4.3277824e-07 -7.4104416e-07 -2.7560095 0 665623 -2.7560095 -2.7560095 1.1441255e-08 -3.9548865e-08 1.4526958e-08 5.9345671e-08 -2.7560095 0 Loop time of 2.50726 on 1 procs for 971 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7558745864 -2.75600954641 -2.75600954641 Force two-norm initial, final = 0.0258971 1.45251e-10 Force max component initial, final = 0.0250639 8.2483e-11 Final line search alpha, max atom move = 1 8.2483e-11 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3867 | 2.3867 | 2.3867 | 0.0 | 95.19 Neigh | 0.0035374 | 0.0035374 | 0.0035374 | 0.0 | 0.14 Comm | 0.027598 | 0.027598 | 0.027598 | 0.0 | 1.10 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.04 Other | | 0.08822 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 665623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665623 -2.7548419 -2.7548419 4.6690239 -0.99599971 0.044078822 14.958993 -2.7548419 0 665700 -2.7549345 -2.7549345 0.78237973 0.057035097 1.0832298 1.2068743 -2.7549345 0 665800 -2.7549358 -2.7549358 0.054646425 0.11056412 0.015798896 0.037576261 -2.7549358 0 665900 -2.7549358 -2.7549358 -0.012069528 -0.036653685 0.011273971 -0.01082887 -2.7549358 0 666000 -2.7549358 -2.7549358 0.004060317 0.0048515483 0.006879467 0.00044993587 -2.7549358 0 666100 -2.7549358 -2.7549358 -6.084144e-05 -0.00010352443 -7.9009193e-06 -7.1098973e-05 -2.7549358 0 666143 -2.7549358 -2.7549358 9.8938993e-05 0.00020820534 -0.00018798871 0.00027660034 -2.7549358 0 Loop time of 1.22118 on 1 procs for 520 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 = -2.7548419453 -2.75493583841 -2.75493583841 Force two-norm initial, final = 0.0214915 5.56857e-07 Force max component initial, final = 0.0208004 3.84612e-07 Final line search alpha, max atom move = 1 3.84612e-07 Iterations, force evaluations = 520 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 94.67 Neigh | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 0.20 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 1.22 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.05 Other | | 0.04712 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 666143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666143 -2.7540208 -2.7540208 3.7035999 -0.89764949 0.047025062 11.961424 -2.7540208 0 666200 -2.754079 -2.754079 0.16484507 0.32745131 0.23368222 -0.066598337 -2.754079 0 666300 -2.7540816 -2.7540816 -0.025334701 -0.027410246 -0.044387722 -0.0042061342 -2.7540816 0 666400 -2.7540816 -2.7540816 0.0076546323 0.015511182 0.010320308 -0.0028675938 -2.7540816 0 666500 -2.7540816 -2.7540816 0.0093658356 0.00030539581 0.012849672 0.014942439 -2.7540816 0 666600 -2.7540816 -2.7540816 -0.00066535232 -0.00092807004 -0.00079316852 -0.00027481842 -2.7540816 0 666700 -2.7540816 -2.7540816 7.840221e-06 8.5819928e-07 2.5347459e-05 -2.6849956e-06 -2.7540816 0 666755 -2.7540816 -2.7540816 1.3894834e-06 1.4114993e-06 1.799246e-06 9.5770486e-07 -2.7540816 0 Loop time of 1.39868 on 1 procs for 612 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 = -2.75402077329 -2.75408159839 -2.75408159839 Force two-norm initial, final = 0.0171918 3.5299e-09 Force max component initial, final = 0.0166385 2.50347e-09 Final line search alpha, max atom move = 1 2.50347e-09 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3244 | 1.3244 | 1.3244 | 0.0 | 94.69 Neigh | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.13 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 1.23 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.04 Other | | 0.05451 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666755 -2.753399 -2.753399 2.7916411 -0.73629113 0.039616596 9.0715978 -2.753399 0 666800 -2.7534321 -2.7534321 0.26331178 0.44071622 0.61408829 -0.26486917 -2.7534321 0 666900 -2.7534343 -2.7534343 0.017546372 -0.224871 0.06201913 0.21549099 -2.7534343 0 667000 -2.7534345 -2.7534345 -0.031426669 0.011540256 -0.034135522 -0.071684741 -2.7534345 0 667100 -2.7534345 -2.7534345 0.049103673 0.047273289 0.057496014 0.042541716 -2.7534345 0 667200 -2.7534345 -2.7534345 -0.0030083278 8.0961231e-05 -0.0064065733 -0.0026993714 -2.7534345 0 667300 -2.7534345 -2.7534345 0.00027027615 -0.0019412603 0.001796171 0.00095591778 -2.7534345 0 667400 -2.7534345 -2.7534345 0.00049906024 -0.00052869498 0.00049462829 0.0015312474 -2.7534345 0 667459 -2.7534345 -2.7534345 -3.680082e-06 6.1591134e-05 -5.506785e-05 -1.756353e-05 -2.7534345 0 Loop time of 1.64887 on 1 procs for 704 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 = -2.75339902247 -2.75343452984 -2.75343452984 Force two-norm initial, final = 0.0130427 1.98051e-07 Force max component initial, final = 0.0126226 8.57226e-08 Final line search alpha, max atom move = 0.5 4.28613e-08 Iterations, force evaluations = 704 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5617 | 1.5617 | 1.5617 | 0.0 | 94.72 Neigh | 0.0023227 | 0.0023227 | 0.0023227 | 0.0 | 0.14 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 1.20 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.04 Other | | 0.0641 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667459 -2.7529669 -2.7529669 1.929257 -0.53494308 0.026210754 6.2965034 -2.7529669 0 667500 -2.7529838 -2.7529838 -0.28846715 -0.10092359 0.080634719 -0.84511256 -2.7529838 0 667600 -2.7529843 -2.7529843 -0.010914067 -0.0047365227 -0.024841904 -0.0031637758 -2.7529843 0 667700 -2.7529843 -2.7529843 0.00015755247 -0.00087609161 0.00050304055 0.00084570847 -2.7529843 0 667758 -2.7529843 -2.7529843 -8.3339476e-05 -6.5026825e-05 -9.2620359e-05 -9.2371244e-05 -2.7529843 0 Loop time of 0.661528 on 1 procs for 299 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 = -2.75296688454 -2.75298426518 -2.75298426518 Force two-norm initial, final = 0.00905471 2.0543e-07 Force max component initial, final = 0.00876332 1.28927e-07 Final line search alpha, max atom move = 1 1.28927e-07 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62622 | 0.62622 | 0.62622 | 0.0 | 94.66 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.12 Comm | 0.0081508 | 0.0081508 | 0.0081508 | 0.0 | 1.23 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.04 Other | | 0.02603 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 667758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667758 -2.7527173 -2.7527173 1.1088004 -0.31203631 0.0099584139 3.628479 -2.7527173 0 667800 -2.7527229 -2.7527229 0.024533156 -0.016983203 0.012456159 0.078126511 -2.7527229 0 667900 -2.7527231 -2.7527231 -0.0033702315 -0.003941978 -0.0081022258 0.0019335094 -2.7527231 0 668000 -2.7527231 -2.7527231 -0.003963079 -0.0040230716 -0.0035860197 -0.0042801458 -2.7527231 0 668100 -2.7527231 -2.7527231 -0.0001850812 -0.00011537089 7.4351155e-05 -0.00051422388 -2.7527231 0 668142 -2.7527231 -2.7527231 -8.0756301e-07 -7.9697975e-06 8.9328371e-06 -3.3857287e-06 -2.7527231 0 Loop time of 0.885239 on 1 procs for 384 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 = -2.75271727135 -2.75272314161 -2.75272314161 Force two-norm initial, final = 0.00521809 3.2746e-08 Force max component initial, final = 0.00505088 1.24357e-08 Final line search alpha, max atom move = 0.5 6.21786e-09 Iterations, force evaluations = 384 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83975 | 0.83975 | 0.83975 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 1.20 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.05 Other | | 0.03437 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668142 -2.7526461 -2.7526461 0.32171076 -0.081231968 -0.0073429625 1.0537072 -2.7526461 0 668200 -2.7526465 -2.7526465 -0.019979048 -0.03173947 0.038396573 -0.066594248 -2.7526465 0 668300 -2.7526465 -2.7526465 0.020534468 -0.016445524 0.0053066948 0.072742233 -2.7526465 0 668400 -2.7526466 -2.7526466 -0.0029370186 0.00067420999 -0.0024190983 -0.0070661673 -2.7526466 0 668500 -2.7526466 -2.7526466 0.00029874465 -0.0044433172 0.0048233792 0.00051617202 -2.7526466 0 668600 -2.7526466 -2.7526466 -0.00042760623 -8.5467929e-06 -0.00014217065 -0.0011321013 -2.7526466 0 668632 -2.7526466 -2.7526466 -8.8716429e-05 -8.6604432e-05 -0.00013055961 -4.8985248e-05 -2.7526466 0 Loop time of 1.05111 on 1 procs for 490 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 = -2.75264605198 -2.75264655574 -2.75264655574 Force two-norm initial, final = 0.00151429 2.71073e-07 Force max component initial, final = 0.00146692 1.81763e-07 Final line search alpha, max atom move = 1 1.81763e-07 Iterations, force evaluations = 490 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9969 | 0.9969 | 0.9969 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012768 | 0.012768 | 0.012768 | 0.0 | 1.21 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.05 Other | | 0.04087 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 668632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668632 -2.7527521 -2.7527521 -0.44140111 0.14560448 -0.025021792 -1.444786 -2.7527521 0 668700 -2.7527531 -2.7527531 0.046680805 0.055367476 0.048530172 0.036144768 -2.7527531 0 668800 -2.7527531 -2.7527531 -0.00057120129 -0.00057911397 -0.0088517555 0.0077172656 -2.7527531 0 668900 -2.7527531 -2.7527531 -0.001484145 -0.00066197432 -0.001899883 -0.0018905777 -2.7527531 0 669000 -2.7527531 -2.7527531 -9.3668852e-05 -9.6642426e-05 -0.00010401583 -8.0348296e-05 -2.7527531 0 669100 -2.7527531 -2.7527531 -1.1541882e-05 -9.5338302e-06 -3.596724e-05 1.0875422e-05 -2.7527531 0 669130 -2.7527531 -2.7527531 -5.1793788e-06 -5.0076704e-06 -1.0031827e-05 -4.9863897e-07 -2.7527531 0 Loop time of 1.2084 on 1 procs for 498 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.752752142 -2.75275310693 -2.75275310693 Force two-norm initial, final = 0.00208061 1.73971e-08 Force max component initial, final = 0.00201141 1.39657e-08 Final line search alpha, max atom move = 1 1.39657e-08 Iterations, force evaluations = 498 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013354 | 0.013354 | 0.013354 | 0.0 | 1.11 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.04 Other | | 0.0433 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 669130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669130 -2.7530375 -2.7530375 -1.1889503 0.35851865 -0.04173597 -3.8836335 -2.7530375 0 669200 -2.7530442 -2.7530442 0.032542123 0.052887015 0.1507101 -0.10597075 -2.7530442 0 669300 -2.7530446 -2.7530446 0.031029491 0.063073604 0.035991118 -0.005976247 -2.7530446 0 669400 -2.7530446 -2.7530446 0.016328893 0.016605116 0.023889123 0.0084924387 -2.7530446 0 669500 -2.7530446 -2.7530446 0.0085355031 0.012433055 0.00075240552 0.012421049 -2.7530446 0 669600 -2.7530446 -2.7530446 0.0011034854 0.00096157946 0.00077117679 0.0015776998 -2.7530446 0 669700 -2.7530446 -2.7530446 5.6567729e-06 5.1273594e-06 7.5855628e-06 4.2573965e-06 -2.7530446 0 669769 -2.7530446 -2.7530446 1.2001292e-06 1.5192317e-06 1.0840664e-06 9.9708952e-07 -2.7530446 0 Loop time of 1.49868 on 1 procs for 639 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75303752526 -2.7530446299 -2.7530446299 Force two-norm initial, final = 0.00558812 3.02397e-09 Force max component initial, final = 0.00540653 2.11472e-09 Final line search alpha, max atom move = 1 2.11472e-09 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3996 | 1.3996 | 1.3996 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017583 | 0.017583 | 0.017583 | 0.0 | 1.17 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.04 Other | | 0.08076 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 669769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669769 -2.7535072 -2.7535072 -1.9292358 0.54728054 -0.056872459 -6.2781154 -2.7535072 0 669800 -2.7535239 -2.7535239 0.30617916 0.82737429 0.45173712 -0.36057395 -2.7535239 0 669900 -2.7535258 -2.7535258 -0.0089950455 0.17793325 -0.14933311 -0.055585274 -2.7535258 0 670000 -2.7535261 -2.7535261 -0.034141462 -0.052066319 -0.029822444 -0.020535624 -2.7535261 0 670100 -2.7535261 -2.7535261 0.0033024566 0.01480774 -0.012068664 0.0071682943 -2.7535261 0 670200 -2.7535261 -2.7535261 -0.0040645232 -0.0018090065 -0.0018488216 -0.0085357413 -2.7535261 0 670300 -2.7535261 -2.7535261 8.6650651e-06 3.4890419e-05 -8.0039237e-05 7.1144014e-05 -2.7535261 0 670400 -2.7535261 -2.7535261 2.3497258e-07 3.931956e-07 5.4863281e-07 -2.3691069e-07 -2.7535261 0 670500 -2.7535261 -2.7535261 2.7082547e-08 4.0789766e-08 1.6028121e-08 2.4429755e-08 -2.7535261 0 670509 -2.7535261 -2.7535261 8.7072871e-09 2.137234e-08 -6.8213473e-10 5.4316565e-09 -2.7535261 0 Loop time of 1.95644 on 1 procs for 740 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75350720758 -2.75352614349 -2.75352614349 Force two-norm initial, final = 0.00902984 3.50697e-11 Force max component initial, final = 0.00873901 2.97441e-11 Final line search alpha, max atom move = 0.5 1.4872e-11 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8549 | 1.8549 | 1.8549 | 0.0 | 94.81 Neigh | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.06 Comm | 0.020757 | 0.020757 | 0.020757 | 0.0 | 1.06 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.0788 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 670509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670509 -2.7541691 -2.7541691 -2.6690988 0.70123994 -0.068836196 -8.6397002 -2.7541691 0 670600 -2.7542056 -2.7542056 -0.084622714 -0.24047305 -0.088278493 0.0748834 -2.7542056 0 670700 -2.7542057 -2.7542057 -0.0074959579 -0.0063960245 0.0056157572 -0.021707607 -2.7542057 0 670800 -2.7542057 -2.7542057 0.0007580987 0.0058666461 0.0017940678 -0.0053864178 -2.7542057 0 670900 -2.7542057 -2.7542057 -0.0074974489 -0.012858493 -0.0045880128 -0.005045841 -2.7542057 0 671000 -2.7542057 -2.7542057 1.3062855e-05 7.2510273e-06 2.9099933e-05 2.8376049e-06 -2.7542057 0 671100 -2.7542057 -2.7542057 -3.0196206e-07 -1.7388565e-06 -3.2339482e-07 1.1563651e-06 -2.7542057 0 671177 -2.7542057 -2.7542057 -1.3306365e-08 -8.9008446e-09 -1.7426138e-08 -1.3592112e-08 -2.7542057 0 Loop time of 2.07819 on 1 procs for 668 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75416907688 -2.75420567779 -2.75420567779 Force two-norm initial, final = 0.0124214 3.35324e-11 Force max component initial, final = 0.0120241 2.4247e-11 Final line search alpha, max atom move = 1 2.4247e-11 Iterations, force evaluations = 668 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9803 | 1.9803 | 1.9803 | 0.0 | 95.29 Neigh | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.05 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.90 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.03 Other | | 0.07728 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 671177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671177 -2.7550336 -2.7550336 -3.4135756 0.80793909 -0.075115047 -10.973551 -2.7550336 0 671200 -2.7550885 -2.7550885 -0.0057131465 0.020573917 0.0084381383 -0.046151495 -2.7550885 0 671300 -2.7550938 -2.7550938 -0.054045965 -0.074424972 -0.04298471 -0.044728214 -2.7550938 0 671400 -2.7550939 -2.7550939 0.002679199 -0.0012960088 0.0026012159 0.0067323898 -2.7550939 0 671500 -2.7550939 -2.7550939 0.0011811307 0.0016781342 0.0021663712 -0.00030111328 -2.7550939 0 671557 -2.7550939 -2.7550939 5.9420747e-05 -3.3577625e-05 0.0012275352 -0.0010156953 -2.7550939 0 Loop time of 1.30564 on 1 procs for 380 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75503355488 -2.75509386398 -2.75509386398 Force two-norm initial, final = 0.0157695 2.22415e-06 Force max component initial, final = 0.0152684 1.70748e-06 Final line search alpha, max atom move = 1 1.70748e-06 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 94.27 Neigh | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.09 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 2.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.03 Other | | 0.04628 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 671557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671557 -2.7561157 -2.7561157 -3.8145383 1.3197316 -0.018675675 -12.744671 -2.7561157 0 671600 -2.7561968 -2.7561968 0.65764971 0.6818369 0.53178842 0.7593238 -2.7561968 0 671700 -2.7562024 -2.7562024 -0.37353339 -0.70637365 -0.34124819 -0.072978339 -2.7562024 0 671800 -2.7562029 -2.7562029 -0.10279081 -0.065227697 -0.044695702 -0.19844902 -2.7562029 0 671900 -2.756203 -2.756203 0.012627217 0.03131768 0.057457444 -0.050893473 -2.756203 0 672000 -2.7562031 -2.7562031 -0.0011868116 -0.0036079725 0.037933498 -0.03788596 -2.7562031 0 672100 -2.7562031 -2.7562031 7.5586201e-05 -0.00012422013 0.00043809961 -8.7120875e-05 -2.7562031 0 672162 -2.7562031 -2.7562031 -0.00037891583 -0.00024466287 -0.00029738863 -0.00059469597 -2.7562031 0 Loop time of 1.58971 on 1 procs for 605 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7561157363 -2.75620305363 -2.75620305363 Force two-norm initial, final = 0.0183952 9.88471e-07 Force max component initial, final = 0.017727 8.27184e-07 Final line search alpha, max atom move = 1 8.27184e-07 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 93.82 Neigh | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.05 Comm | 0.016457 | 0.016457 | 0.016457 | 0.0 | 1.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.04 Other | | 0.08022 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 672162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672162 -2.7574334 -2.7574334 -4.2303649 1.7684032 0.032182668 -14.491681 -2.7574334 0 672200 -2.7575415 -2.7575415 -0.78528606 -0.040953192 -1.4575288 -0.85737619 -2.7575415 0 672300 -2.757552 -2.757552 0.12289698 -0.21150031 -0.05257831 0.63276955 -2.757552 0 672400 -2.7575539 -2.7575539 -0.14317081 -0.02629419 -0.11700461 -0.28621363 -2.7575539 0 672500 -2.7575542 -2.7575542 0.042846512 -0.0076635916 0.03750681 0.098696317 -2.7575542 0 672600 -2.7575542 -2.7575542 -0.0051892603 0.029588053 9.590327e-05 -0.045251737 -2.7575542 0 672700 -2.7575542 -2.7575542 0.013876161 0.014092117 0.01053268 0.017003686 -2.7575542 0 672800 -2.7575542 -2.7575542 -0.0031764733 -0.0083763077 -0.0048861832 0.0037330709 -2.7575542 0 672900 -2.7575542 -2.7575542 -0.00078816512 0.00013286718 0.00076061421 -0.0032579767 -2.7575542 0 672997 -2.7575542 -2.7575542 0.00089755136 0.00047065181 0.00067923619 0.0015427661 -2.7575542 0 Loop time of 1.77393 on 1 procs for 835 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 = -2.75743336607 -2.75755423942 -2.75755423942 Force two-norm initial, final = 0.0209893 2.44338e-06 Force max component initial, final = 0.0201492 2.14509e-06 Final line search alpha, max atom move = 1 2.14509e-06 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6809 | 1.6809 | 1.6809 | 0.0 | 94.76 Neigh | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.07 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 1.23 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.05 Other | | 0.06913 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 672997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672997 -2.7589915 -2.7589915 -5.3262068 1.137536 0.02750666 -17.143663 -2.7589915 0 673000 -2.759012 -2.759012 3.8273123 -6.8986596 -2.2981299 20.678726 -2.759012 0 673100 -2.7591519 -2.7591519 0.0014755096 -0.26951926 -0.013385418 0.2873312 -2.7591519 0 673200 -2.7591537 -2.7591537 0.01447327 -0.019381313 0.011062103 0.051739019 -2.7591537 0 673300 -2.7591537 -2.7591537 0.0096346615 0.016968714 -0.0079175165 0.019852787 -2.7591537 0 673400 -2.7591537 -2.7591537 -0.0010451045 0.00026035923 -0.0018639078 -0.0015317649 -2.7591537 0 673500 -2.7591537 -2.7591537 -0.00031733369 4.5772983e-05 0.00091829375 -0.0019160678 -2.7591537 0 673600 -2.7591537 -2.7591537 1.1485709e-05 -1.3303076e-05 5.5053247e-05 -7.2930433e-06 -2.7591537 0 673700 -2.7591537 -2.7591537 -1.1250069e-07 -1.5476126e-07 2.6727585e-07 -4.5001666e-07 -2.7591537 0 673703 -2.7591537 -2.7591537 -1.7147137e-09 -1.5401355e-09 -3.3029013e-09 -3.0110432e-10 -2.7591537 0 Loop time of 2.61298 on 1 procs for 706 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75899150377 -2.75915371887 -2.75915371887 Force two-norm initial, final = 0.0246679 1.36308e-10 Force max component initial, final = 0.0238263 3.09667e-11 Final line search alpha, max atom move = 0.5 1.54834e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4983 | 2.4983 | 2.4983 | 0.0 | 95.61 Neigh | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 0.08 Comm | 0.035501 | 0.035501 | 0.035501 | 0.0 | 1.36 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.03 Other | | 0.07634 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673703 -2.7607924 -2.7607924 -6.5582462 0.19501936 0.14557126 -20.015329 -2.7607924 0 673800 -2.7610051 -2.7610051 -0.57532114 -0.80673856 -0.22387535 -0.6953495 -2.7610051 0 673900 -2.761008 -2.761008 0.041366945 -0.073418097 -0.030201799 0.22772073 -2.761008 0 674000 -2.7610081 -2.7610081 0.050409555 0.024943328 0.099751803 0.026533535 -2.7610081 0 674100 -2.7610082 -2.7610082 0.010398019 0.0085152215 0.00097484303 0.021703991 -2.7610082 0 674200 -2.7610082 -2.7610082 -0.0015752561 0.0017800313 0.0093192279 -0.015825028 -2.7610082 0 674262 -2.7610082 -2.7610082 3.7440505e-05 -0.00025703723 -0.00035398915 0.00072334789 -2.7610082 0 Loop time of 1.46424 on 1 procs for 559 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76079242984 -2.7610081802 -2.7610081802 Force two-norm initial, final = 0.0286772 1.34437e-06 Force max component initial, final = 0.0278036 1.00483e-06 Final line search alpha, max atom move = 1 1.00483e-06 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 92.84 Neigh | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 0.11 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 1.07 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.04 Other | | 0.08683 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674262 -2.7628688 -2.7628688 -7.5949075 -1.197053 0.24200081 -21.82967 -2.7628688 0 674300 -2.7631123 -2.7631123 -0.0099462214 -0.48216653 -1.1336542 1.5859821 -2.7631123 0 674400 -2.7631277 -2.7631277 0.4533215 0.37959673 0.17348937 0.8068784 -2.7631277 0 674500 -2.7631289 -2.7631289 -0.14475203 -0.11695401 -0.16171982 -0.15558225 -2.7631289 0 674600 -2.7631295 -2.7631295 0.067171631 0.10631602 0.079553898 0.015644975 -2.7631295 0 674700 -2.7631297 -2.7631297 -0.0087981301 -0.016831678 -0.011282031 0.0017193194 -2.7631297 0 674800 -2.7631297 -2.7631297 -0.0021186462 -0.0013212468 -0.0030565885 -0.0019781034 -2.7631297 0 674900 -2.7631297 -2.7631297 -1.0834989e-05 -6.3500283e-06 -1.2684229e-05 -1.347071e-05 -2.7631297 0 674967 -2.7631297 -2.7631297 3.8929566e-08 1.0930048e-07 -7.8253691e-08 8.5741913e-08 -2.7631297 0 Loop time of 1.78901 on 1 procs for 705 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76286877111 -2.7631296541 -2.7631296541 Force two-norm initial, final = 0.0313311 2.54826e-10 Force max component initial, final = 0.030306 1.51633e-10 Final line search alpha, max atom move = 0.5 7.58165e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6851 | 1.6851 | 1.6851 | 0.0 | 94.19 Neigh | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 0.15 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 1.12 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.04 Other | | 0.08029 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 674967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674967 -2.7651521 -2.7651521 -7.3603006 -0.51873383 0.60749154 -22.169659 -2.7651521 0 675000 -2.7654181 -2.7654181 -0.45536145 -0.83934455 -0.51546029 -0.011279519 -2.7654181 0 675100 -2.765433 -2.765433 0.41908331 0.3073995 0.71152142 0.238329 -2.765433 0 675200 -2.7654331 -2.7654331 0.001755069 0.0041762268 -0.018227686 0.019316666 -2.7654331 0 675300 -2.7654331 -2.7654331 -0.010426231 -0.011129762 -0.0082362742 -0.011912658 -2.7654331 0 675400 -2.7654331 -2.7654331 -0.00014345386 -0.00019462353 -0.00051111727 0.00027537923 -2.7654331 0 675500 -2.7654331 -2.7654331 0.00038191564 0.00032391785 0.00052360325 0.00029822582 -2.7654331 0 675532 -2.7654331 -2.7654331 -0.00035094565 -0.00027141176 -0.00044284698 -0.0003385782 -2.7654331 0 Loop time of 1.52246 on 1 procs for 565 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76515207297 -2.7654331102 -2.7654331102 Force two-norm initial, final = 0.0318412 8.65124e-07 Force max component initial, final = 0.0307582 6.1406e-07 Final line search alpha, max atom move = 1 6.1406e-07 Iterations, force evaluations = 565 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4302 | 1.4302 | 1.4302 | 0.0 | 93.94 Neigh | 0.003953 | 0.003953 | 0.003953 | 0.0 | 0.26 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.04 Other | | 0.07265 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675532 -2.7675066 -2.7675066 -7.6203432 -1.8104911 0.99484578 -22.045384 -2.7675066 0 675600 -2.7677654 -2.7677654 -2.9271352 0.18769875 -2.6856636 -6.2834406 -2.7677654 0 675700 -2.7677884 -2.7677884 -0.10743911 0.1916593 -0.48702922 -0.02694742 -2.7677884 0 675800 -2.7677898 -2.7677898 -0.035989349 -0.15361247 0.059267395 -0.013622966 -2.7677898 0 675900 -2.7677898 -2.7677898 -0.0016041126 -0.045740699 -0.0063871347 0.047315496 -2.7677898 0 676000 -2.7677899 -2.7677899 0.020368707 0.015621541 0.011481962 0.034002618 -2.7677899 0 676100 -2.7677899 -2.7677899 5.2135676e-05 0.00017050677 0.00015223462 -0.00016633436 -2.7677899 0 676200 -2.7677899 -2.7677899 -9.1515133e-05 -0.00010980851 -0.00013834278 -2.6394107e-05 -2.7677899 0 676238 -2.7677899 -2.7677899 -4.7090576e-09 6.6660319e-07 -8.6846504e-07 1.8773468e-07 -2.7677899 0 Loop time of 1.5407 on 1 procs for 706 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 = -2.76750658188 -2.76778989681 -2.76778989681 Force two-norm initial, final = 0.0317914 1.53427e-08 Force max component initial, final = 0.0305671 3.25588e-09 Final line search alpha, max atom move = 0.5 1.62794e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 94.49 Neigh | 0.0035479 | 0.0035479 | 0.0035479 | 0.0 | 0.23 Comm | 0.019144 | 0.019144 | 0.019144 | 0.0 | 1.24 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.06133 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 676238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676238 -2.769754 -2.769754 -7.3137123 -3.0202513 1.3782599 -20.299146 -2.769754 0 676300 -2.7699919 -2.7699919 0.067707316 3.0210375 -1.4004225 -1.4174931 -2.7699919 0 676400 -2.7699973 -2.7699973 -0.04096068 -0.044037983 -0.13078834 0.051944279 -2.7699973 0 676500 -2.7699974 -2.7699974 -0.030870824 -0.059403214 -0.029544954 -0.0036643038 -2.7699974 0 676600 -2.7699975 -2.7699975 0.020157111 0.027008011 0.043383407 -0.0099200846 -2.7699975 0 676700 -2.7699975 -2.7699975 -0.0045691494 0.0027660117 -0.0083719872 -0.0081014728 -2.7699975 0 676800 -2.7699975 -2.7699975 -9.3888911e-06 -5.5016325e-05 -1.91264e-05 4.5976051e-05 -2.7699975 0 676900 -2.7699975 -2.7699975 1.8967782e-06 -4.4617791e-07 2.8295182e-06 3.3069942e-06 -2.7699975 0 676944 -2.7699975 -2.7699975 1.4975274e-10 -1.4653773e-08 9.2335347e-10 1.4179677e-08 -2.7699975 0 Loop time of 1.44423 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 = -2.76975397215 -2.76999745537 -2.76999745537 Force two-norm initial, final = 0.0295338 6.88537e-10 Force max component initial, final = 0.0281289 1.50307e-10 Final line search alpha, max atom move = 0.5 7.51536e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3646 | 1.3646 | 1.3646 | 0.0 | 94.48 Neigh | 0.0027695 | 0.0027695 | 0.0027695 | 0.0 | 0.19 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 1.27 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.05776 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676944 -2.7716457 -2.7716457 -5.9198665 -4.018475 2.6887145 -16.429839 -2.7716457 0 677000 -2.771791 -2.771791 0.75039309 1.360777 -0.1361579 1.0265602 -2.771791 0 677100 -2.7718021 -2.7718021 -0.12056833 -0.76087771 0.18420962 0.21496308 -2.7718021 0 677200 -2.7718037 -2.7718037 -0.067079268 0.085777512 -0.0040824193 -0.2829329 -2.7718037 0 677300 -2.7718039 -2.7718039 0.0095498648 0.03371853 0.028456848 -0.033525783 -2.7718039 0 677400 -2.7718039 -2.7718039 0.0048924853 0.0073116409 0.010207247 -0.0028414324 -2.7718039 0 677500 -2.7718039 -2.7718039 0.00080726754 0.00091119421 0.0009047619 0.00060584652 -2.7718039 0 677600 -2.7718039 -2.7718039 1.2549812e-05 1.0744093e-05 7.3066369e-06 1.9598704e-05 -2.7718039 0 677648 -2.7718039 -2.7718039 3.3737019e-07 -7.1984715e-07 -5.897435e-07 2.3217012e-06 -2.7718039 0 Loop time of 1.47842 on 1 procs for 704 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 = -2.77164565516 -2.77180392302 -2.77180392302 Force two-norm initial, final = 0.024558 6.51647e-09 Force max component initial, final = 0.022754 3.21573e-09 Final line search alpha, max atom move = 0.5 1.60787e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 94.49 Neigh | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.11 Comm | 0.018498 | 0.018498 | 0.018498 | 0.0 | 1.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.04 Other | | 0.06061 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677648 -2.772874 -2.772874 -3.8260599 -4.9385021 3.8572727 -10.39695 -2.772874 0 677700 -2.7729344 -2.7729344 0.35662395 0.84969139 1.3901088 -1.1699284 -2.7729344 0 677800 -2.772937 -2.772937 -0.069500027 -0.098927173 -0.08280062 -0.026772287 -2.772937 0 677900 -2.772937 -2.772937 0.022900904 -0.0047632862 0.0084700555 0.064995942 -2.772937 0 678000 -2.772937 -2.772937 0.0019516009 0.0031321475 0.0024577753 0.0002648799 -2.772937 0 678100 -2.772937 -2.772937 0.00055742038 0.0069588966 -0.0026769079 -0.0026097275 -2.772937 0 678200 -2.772937 -2.772937 -0.00045045449 -0.0016881251 0.0011455551 -0.00080879349 -2.772937 0 678300 -2.772937 -2.772937 -0.00010089354 6.6779882e-05 -0.00053989705 0.00017043654 -2.772937 0 678360 -2.772937 -2.772937 -1.4789233e-06 4.3540074e-06 -1.6205226e-06 -7.1702547e-06 -2.772937 0 Loop time of 1.57095 on 1 procs for 712 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 = -2.7728740377 -2.77293702064 -2.77293702064 Force two-norm initial, final = 0.0172936 1.45609e-07 Force max component initial, final = 0.014393 4.28399e-08 Final line search alpha, max atom move = 0.5 2.142e-08 Iterations, force evaluations = 712 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 94.89 Neigh | 0.0026376 | 0.0026376 | 0.0026376 | 0.0 | 0.17 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 1.18 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.04 Other | | 0.05825 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 678360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678360 -2.7732775 -2.7732775 -1.2300043 -5.4029999 4.9472308 -3.2342437 -2.7732775 0 678400 -2.7732847 -2.7732847 0.14853089 0.087324044 0.06367728 0.29459136 -2.7732847 0 678500 -2.773285 -2.773285 0.021193972 0.033226585 0.0032162525 0.02713908 -2.773285 0 678600 -2.773285 -2.773285 0.01051199 0.013112821 0.0074023725 0.011020775 -2.773285 0 678700 -2.773285 -2.773285 0.0013439879 0.00068693999 0.0013730261 0.0019719976 -2.773285 0 678795 -2.773285 -2.773285 -0.00017428047 4.3620579e-05 -0.00014098259 -0.00042547939 -2.773285 0 Loop time of 0.935863 on 1 procs for 435 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77327747908 -2.7732849777 -2.7732849777 Force two-norm initial, final = 0.0111568 6.24789e-07 Force max component initial, final = 0.00747781 5.88881e-07 Final line search alpha, max atom move = 1 5.88881e-07 Iterations, force evaluations = 435 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88813 | 0.88813 | 0.88813 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010987 | 0.010987 | 0.010987 | 0.0 | 1.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.04 Other | | 0.03627 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678795 -2.7729345 -2.7729345 1.2194312 -5.3208552 5.6305508 3.3485979 -2.7729345 0 678800 -2.7729396 -2.7729396 0.70153544 -0.31482996 4.4683875 -2.0489512 -2.7729396 0 678900 -2.7729423 -2.7729423 0.0069917759 0.008772918 0.0062088057 0.0059936039 -2.7729423 0 679000 -2.7729423 -2.7729423 -4.3882571e-06 0.0010777952 0.0016564417 -0.0027474016 -2.7729423 0 679100 -2.7729423 -2.7729423 -9.1349699e-06 -1.7481245e-06 -6.1779014e-06 -1.9478884e-05 -2.7729423 0 679150 -2.7729423 -2.7729423 -5.5826887e-10 -2.9312148e-09 5.8870109e-09 -4.6306027e-09 -2.7729423 0 Loop time of 0.735962 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 = -2.77293448809 -2.77294231675 -2.77294231675 Force two-norm initial, final = 0.0117551 8.06227e-10 Force max component initial, final = 0.00779215 1.89625e-10 Final line search alpha, max atom move = 0.5 9.48127e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69693 | 0.69693 | 0.69693 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091836 | 0.0091836 | 0.0091836 | 0.0 | 1.25 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.05 Other | | 0.02943 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 679150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679150 -2.7721203 -2.7721203 2.932787 -4.4812472 5.3532052 7.926403 -2.7721203 0 679200 -2.7721518 -2.7721518 0.84577797 1.3036027 0.15777983 1.0759514 -2.7721518 0 679300 -2.7721538 -2.7721538 0.025855321 -0.0024371745 0.090655415 -0.010652277 -2.7721538 0 679400 -2.7721538 -2.7721538 -0.018144909 0.01937328 -0.043333319 -0.030474686 -2.7721538 0 679500 -2.7721538 -2.7721538 -0.0028311062 -0.0065916502 0.00087692398 -0.0027785923 -2.7721538 0 679600 -2.7721538 -2.7721538 0.0012634736 0.0010572173 0.001415056 0.0013181474 -2.7721538 0 679700 -2.7721538 -2.7721538 -0.00010674098 0.00049072209 0.0005071469 -0.0013180919 -2.7721538 0 679786 -2.7721538 -2.7721538 0.00014629528 0.00012789105 2.2011428e-05 0.00028898335 -2.7721538 0 Loop time of 1.44406 on 1 procs for 636 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77212033335 -2.77215382792 -2.77215382792 Force two-norm initial, final = 0.0149514 4.4444e-07 Force max component initial, final = 0.0109702 3.99933e-07 Final line search alpha, max atom move = 1 3.99933e-07 Iterations, force evaluations = 636 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3714 | 1.3714 | 1.3714 | 0.0 | 94.97 Neigh | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.11 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 1.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.04 Other | | 0.05367 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679786 -2.771104 -2.771104 3.7697181 -4.1216108 5.3069772 10.123788 -2.771104 0 679800 -2.7711471 -2.7711471 -0.75661158 -1.0655564 -0.25110091 -0.95317738 -2.7711471 0 679900 -2.7711551 -2.7711551 -0.31630332 0.11144073 -0.31763229 -0.74271841 -2.7711551 0 680000 -2.7711562 -2.7711562 -0.11435509 -0.035508979 -0.12757927 -0.17997702 -2.7711562 0 680100 -2.7711562 -2.7711562 -0.011772988 0.022284314 -0.035106341 -0.022496938 -2.7711562 0 680200 -2.7711562 -2.7711562 -0.0039066495 0.0076176648 -0.0077819633 -0.01155565 -2.7711562 0 680300 -2.7711562 -2.7711562 -0.0020738153 -0.00096247869 0.0027684556 -0.0080274229 -2.7711562 0 680400 -2.7711562 -2.7711562 -0.00052430071 0.0027684156 -0.0015126093 -0.0028287084 -2.7711562 0 680500 -2.7711562 -2.7711562 -0.003884389 -0.003749891 -0.00319737 -0.0047059059 -2.7711562 0 680600 -2.7711562 -2.7711562 -0.00083716104 -0.0001189671 -0.0016776749 -0.00071484114 -2.7711562 0 680661 -2.7711562 -2.7711562 -3.6010907e-05 0.00011291566 -0.00018216206 -3.8786322e-05 -2.7711562 0 Loop time of 1.94311 on 1 procs for 875 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77110403403 -2.77115622642 -2.77115622642 Force two-norm initial, final = 0.0172848 3.0224e-07 Force max component initial, final = 0.0140138 2.5218e-07 Final line search alpha, max atom move = 1 2.5218e-07 Iterations, force evaluations = 875 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8325 | 1.8325 | 1.8325 | 0.0 | 94.31 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.08 Comm | 0.035518 | 0.035518 | 0.035518 | 0.0 | 1.83 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.04 Other | | 0.07248 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 680661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680661 -2.7700882 -2.7700882 3.8574104 -3.3324796 4.5689691 10.335742 -2.7700882 0 680700 -2.7701374 -2.7701374 -0.077005043 0.43603008 0.34171207 -1.0087573 -2.7701374 0 680800 -2.7701413 -2.7701413 -0.019321753 0.025560448 0.097839016 -0.18136472 -2.7701413 0 680900 -2.7701414 -2.7701414 -0.018402791 -0.04953384 -0.02259754 0.016923005 -2.7701414 0 681000 -2.7701414 -2.7701414 0.0047476232 0.0080745758 0.0032797912 0.0028885026 -2.7701414 0 681100 -2.7701414 -2.7701414 0.00012513109 9.508673e-05 0.00010357505 0.00017673148 -2.7701414 0 681200 -2.7701414 -2.7701414 -0.00026316717 -0.00026817034 -0.00028474714 -0.00023658402 -2.7701414 0 681300 -2.7701414 -2.7701414 9.3672063e-07 1.5260538e-06 7.8976697e-07 4.9434109e-07 -2.7701414 0 681400 -2.7701414 -2.7701414 -1.3995049e-07 -5.2027484e-08 -2.2182458e-07 -1.4599941e-07 -2.7701414 0 681500 -2.7701414 -2.7701414 -1.0562552e-07 -1.4017641e-07 -9.8141214e-08 -7.8558934e-08 -2.7701414 0 681517 -2.7701414 -2.7701414 1.692638e-07 2.1625102e-07 1.2769341e-07 1.6384696e-07 -2.7701414 0 Loop time of 1.93175 on 1 procs for 856 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77008820067 -2.77014138363 -2.77014138363 Force two-norm initial, final = 0.0168039 4.21221e-10 Force max component initial, final = 0.0143104 2.99523e-10 Final line search alpha, max atom move = 1 2.99523e-10 Iterations, force evaluations = 856 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8348 | 1.8348 | 1.8348 | 0.0 | 94.98 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.09 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 1.18 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.04 Other | | 0.07128 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681517 -2.7691935 -2.7691935 3.9721305 -2.5535518 3.6740994 10.795844 -2.7691935 0 681600 -2.7692406 -2.7692406 -0.0065322774 -0.016795387 -0.051756 0.048954555 -2.7692406 0 681700 -2.7692407 -2.7692407 0.069085641 0.10060415 0.051224407 0.05542837 -2.7692407 0 681800 -2.7692407 -2.7692407 -3.9820629e-05 0.00029917481 -2.6409897e-05 -0.0003922268 -2.7692407 0 681870 -2.7692407 -2.7692407 1.637585e-06 2.0496428e-05 -1.3645537e-05 -1.9381363e-06 -2.7692407 0 Loop time of 0.790312 on 1 procs for 353 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76919353895 -2.76924073286 -2.76924073286 Force two-norm initial, final = 0.0165874 6.21754e-08 Force max component initial, final = 0.0149509 2.83948e-08 Final line search alpha, max atom move = 0.5 1.41974e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73775 | 0.73775 | 0.73775 | 0.0 | 93.35 Neigh | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.23 Comm | 0.0093389 | 0.0093389 | 0.0093389 | 0.0 | 1.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.05 Other | | 0.04099 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681870 -2.7684967 -2.7684967 2.5283602 -2.1123923 2.52707 7.170403 -2.7684967 0 681900 -2.7685207 -2.7685207 0.59089849 0.82254783 0.7824039 0.16774376 -2.7685207 0 682000 -2.7685222 -2.7685222 0.010749906 0.014324269 0.0097606381 0.0081648108 -2.7685222 0 682100 -2.7685222 -2.7685222 0.00021990629 0.0016546129 0.0011518151 -0.0021467091 -2.7685222 0 682200 -2.7685222 -2.7685222 -0.00015603222 -0.00013748743 -0.0001105253 -0.00022008394 -2.7685222 0 682209 -2.7685222 -2.7685222 1.4501023e-05 3.1512343e-05 -2.047155e-05 3.2462276e-05 -2.7685222 0 Loop time of 0.776372 on 1 procs for 339 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76849668935 -2.76852218959 -2.76852218959 Force two-norm initial, final = 0.0112725 8.04061e-08 Force max component initial, final = 0.00993259 4.49657e-08 Final line search alpha, max atom move = 1 4.49657e-08 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73699 | 0.73699 | 0.73699 | 0.0 | 94.93 Neigh | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.21 Comm | 0.0091617 | 0.0091617 | 0.0091617 | 0.0 | 1.18 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.04 Other | | 0.02819 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682209 -2.7680161 -2.7680161 1.8359424 -1.1599678 1.7667351 4.9010597 -2.7680161 0 682300 -2.768028 -2.768028 0.037370489 0.07132963 0.13482718 -0.094045342 -2.768028 0 682400 -2.7680281 -2.7680281 0.00021224552 -0.0001984706 0.00085396326 -1.875609e-05 -2.7680281 0 682500 -2.7680281 -2.7680281 -2.21425e-05 -0.00018390393 -6.8440527e-05 0.00018591696 -2.7680281 0 682600 -2.7680281 -2.7680281 -2.9018124e-05 -4.3068081e-05 -1.9798881e-05 -2.418741e-05 -2.7680281 0 682615 -2.7680281 -2.7680281 1.5702124e-06 5.9661534e-06 -1.0273951e-06 -2.2812103e-07 -2.7680281 0 Loop time of 0.942285 on 1 procs for 406 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 = -2.76801610893 -2.7680280517 -2.7680280517 Force two-norm initial, final = 0.00762721 9.32281e-09 Force max component initial, final = 0.00679015 8.26705e-09 Final line search alpha, max atom move = 0.5 4.13353e-09 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89612 | 0.89612 | 0.89612 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 1.16 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.04 Other | | 0.03482 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682615 -2.7677682 -2.7677682 0.90778955 -0.52581261 0.86069639 2.3884849 -2.7677682 0 682700 -2.767771 -2.767771 0.043391426 0.033524083 0.022518799 0.074131397 -2.767771 0 682800 -2.7677711 -2.7677711 0.0046159225 -0.008020552 0.01653052 0.0053377995 -2.7677711 0 682900 -2.7677711 -2.7677711 -0.0018553146 0.0042426834 0.003333234 -0.013141861 -2.7677711 0 683000 -2.7677711 -2.7677711 0.0014685299 0.0023188538 0.0027305865 -0.00064385046 -2.7677711 0 683100 -2.7677711 -2.7677711 0.00013669135 0.00010451114 0.00015316603 0.00015239689 -2.7677711 0 683200 -2.7677711 -2.7677711 4.0517842e-07 -3.2354982e-07 2.0860772e-07 1.3304773e-06 -2.7677711 0 683207 -2.7677711 -2.7677711 5.1221512e-07 9.4046078e-07 -2.2943758e-07 8.2562214e-07 -2.7677711 0 Loop time of 1.31836 on 1 procs for 592 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76776821731 -2.76777105272 -2.76777105272 Force two-norm initial, final = 0.0037034 2.17253e-09 Force max component initial, final = 0.00330951 1.30321e-09 Final line search alpha, max atom move = 1 1.30321e-09 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 1.12 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.04 Other | | 0.04606 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683207 -2.7677668 -2.7677668 -0.043885181 0.067531333 -0.035249154 -0.16393772 -2.7677668 0 683300 -2.7677668 -2.7677668 -2.479472e-05 0.00010993144 -0.00029433163 0.00011001603 -2.7677668 0 683342 -2.7677668 -2.7677668 -0.00032048453 -0.00024736308 -0.00070451502 -9.5754951e-06 -2.7677668 0 Loop time of 0.276052 on 1 procs for 135 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 = -2.7677667949 -2.76776681407 -2.76776681407 Force two-norm initial, final = 0.000262745 1.09614e-06 Force max component initial, final = 0.000227168 9.7624e-07 Final line search alpha, max atom move = 1 9.7624e-07 Iterations, force evaluations = 135 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26145 | 0.26145 | 0.26145 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003468 | 0.003468 | 0.003468 | 0.0 | 1.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.06 Other | | 0.01095 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 683342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683342 -2.7680133 -2.7680133 -0.97358891 0.8227098 -1.0850413 -2.6584352 -2.7680133 0 683400 -2.7680177 -2.7680177 -0.072470898 0.018731793 -0.14645281 -0.089691673 -2.7680177 0 683500 -2.7680178 -2.7680178 0.0031190605 -0.0059703682 -0.018453834 0.033781383 -2.7680178 0 683600 -2.7680178 -2.7680178 0.0037957857 0.00086425754 0.0072967575 0.0032263419 -2.7680178 0 683700 -2.7680178 -2.7680178 -1.1387964e-06 -1.0048688e-05 -2.2113052e-06 8.8436039e-06 -2.7680178 0 683703 -2.7680178 -2.7680178 -0.00040201113 -0.00018288414 -0.00052335581 -0.00049979343 -2.7680178 0 Loop time of 0.83689 on 1 procs for 361 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7680133047 -2.76801780082 -2.76801780082 Force two-norm initial, final = 0.00426526 1.03762e-06 Force max component initial, final = 0.00368377 7.25156e-07 Final line search alpha, max atom move = 1 7.25156e-07 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78011 | 0.78011 | 0.78011 | 0.0 | 93.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009609 | 0.009609 | 0.009609 | 0.0 | 1.15 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.04 Other | | 0.04676 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683703 -2.7685065 -2.7685065 -1.3208093 1.9125747 -1.3988669 -4.4761357 -2.7685065 0 683800 -2.7685185 -2.7685185 -0.052654749 -0.11110021 0.11368611 -0.16055015 -2.7685185 0 683900 -2.7685185 -2.7685185 -0.011725361 0.0088948723 -0.017804336 -0.026266617 -2.7685185 0 684000 -2.7685185 -2.7685185 -0.00017527512 -9.3014891e-05 -8.6760382e-05 -0.00034605008 -2.7685185 0 684058 -2.7685185 -2.7685185 1.2708666e-08 -4.9704844e-07 8.8323383e-07 -3.480594e-07 -2.7685185 0 Loop time of 1.16899 on 1 procs for 355 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76850645511 -2.76851851142 -2.76851851142 Force two-norm initial, final = 0.00725911 1.95005e-08 Force max component initial, final = 0.00620199 4.67883e-09 Final line search alpha, max atom move = 0.5 2.33942e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 1.47 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.03 Other | | 0.08784 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684058 -2.7692126 -2.7692126 -2.4292086 2.1085481 -2.4212276 -6.9749464 -2.7692126 0 684100 -2.7692374 -2.7692374 0.79638455 0.55158271 1.0993043 0.73826666 -2.7692374 0 684200 -2.7692391 -2.7692391 0.017250992 0.11909525 -0.026544874 -0.040797397 -2.7692391 0 684300 -2.7692392 -2.7692392 -0.0035961454 -0.0011345196 0.017100152 -0.026754068 -2.7692392 0 684400 -2.7692392 -2.7692392 -0.015751494 -0.012284636 -0.015583655 -0.01938619 -2.7692392 0 684500 -2.7692392 -2.7692392 0.0015395123 0.00099973143 0.0020188305 0.0015999749 -2.7692392 0 684600 -2.7692392 -2.7692392 0.00054245343 5.2624095e-06 0.00071369265 0.00090840523 -2.7692392 0 684700 -2.7692392 -2.7692392 2.4311626e-05 8.7936605e-06 1.3634707e-06 6.2777746e-05 -2.7692392 0 684763 -2.7692392 -2.7692392 9.3649814e-07 -1.8906078e-07 3.8445003e-06 -8.4594505e-07 -2.7692392 0 Loop time of 1.89346 on 1 procs for 705 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76921263496 -2.76923924176 -2.76923924176 Force two-norm initial, final = 0.0109722 6.90462e-09 Force max component initial, final = 0.00966325 5.32553e-09 Final line search alpha, max atom move = 0.5 2.66277e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7973 | 1.7973 | 1.7973 | 0.0 | 94.92 Neigh | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.06 Comm | 0.032477 | 0.032477 | 0.032477 | 0.0 | 1.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.06175 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 684763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684763 -2.7700985 -2.7700985 -2.8346708 2.8713963 -3.252945 -8.1224637 -2.7700985 0 684800 -2.7701357 -2.7701357 -1.0341591 -0.72481267 -0.96564396 -1.4120208 -2.7701357 0 684900 -2.7701385 -2.7701385 -0.12794041 0.038190194 -0.18318089 -0.23883054 -2.7701385 0 685000 -2.7701386 -2.7701386 -0.021293894 0.006636452 -0.0061756338 -0.064342499 -2.7701386 0 685100 -2.7701386 -2.7701386 -0.0061934354 -0.0059432762 0.010118587 -0.022755617 -2.7701386 0 685200 -2.7701386 -2.7701386 -0.0010256971 0.004645139 -0.0052956893 -0.0024265411 -2.7701386 0 685300 -2.7701386 -2.7701386 0.0044416591 0.0031904329 0.0062825943 0.0038519502 -2.7701386 0 685400 -2.7701386 -2.7701386 -4.9788397e-05 0.00024744976 -0.0010622689 0.00066545399 -2.7701386 0 685474 -2.7701386 -2.7701386 -6.0119842e-06 4.0588659e-05 1.1162143e-05 -6.9786755e-05 -2.7701386 0 Loop time of 2.13196 on 1 procs for 711 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77009847276 -2.77013862249 -2.77013862249 Force two-norm initial, final = 0.0131706 1.32408e-07 Force max component initial, final = 0.0112512 9.66719e-08 Final line search alpha, max atom move = 0.5 4.8336e-08 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0211 | 2.0211 | 2.0211 | 0.0 | 94.80 Neigh | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.09 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 1.01 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.04 Other | | 0.08639 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685474 -2.771098 -2.771098 -3.8558858 2.5123644 -4.1808254 -9.8991965 -2.771098 0 685500 -2.7711431 -2.7711431 -0.065596376 0.86494149 -0.30046059 -0.76127003 -2.7711431 0 685600 -2.7711496 -2.7711496 -0.42176243 -0.51460421 -0.26624896 -0.48443414 -2.7711496 0 685700 -2.7711506 -2.7711506 0.0046817889 0.028293192 -0.12844129 0.11419346 -2.7711506 0 685800 -2.7711507 -2.7711507 0.025469606 0.02099471 0.043340646 0.012073463 -2.7711507 0 685900 -2.7711507 -2.7711507 -0.0059842642 -0.0069801898 -0.029224788 0.018252185 -2.7711507 0 686000 -2.7711507 -2.7711507 0.0056080027 -0.0001485973 0.016851876 0.00012072918 -2.7711507 0 686062 -2.7711507 -2.7711507 0.00017204318 7.1638279e-05 0.00039499646 4.9494797e-05 -2.7711507 0 Loop time of 1.6286 on 1 procs for 588 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 = -2.77109798809 -2.77115072362 -2.77115072362 Force two-norm initial, final = 0.0157253 6.04403e-07 Force max component initial, final = 0.0137093 5.46932e-07 Final line search alpha, max atom move = 1 5.46932e-07 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.546 | 1.546 | 1.546 | 0.0 | 94.93 Neigh | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.07 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 1.14 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.04 Other | | 0.06208 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686062 -2.7720761 -2.7720761 -3.3420718 3.8258004 -4.8364987 -9.0155171 -2.7720761 0 686100 -2.772121 -2.772121 -0.41257644 -0.33360475 -0.36661042 -0.53751415 -2.772121 0 686200 -2.7721229 -2.7721229 -0.018296308 -0.036796851 -0.043674217 0.025582144 -2.7721229 0 686300 -2.7721229 -2.7721229 0.0015039521 -0.00077565214 0.0009562614 0.0043312472 -2.7721229 0 686400 -2.7721229 -2.7721229 0.0004723765 0.00082157272 0.00021411859 0.00038143819 -2.7721229 0 686415 -2.7721229 -2.7721229 -8.3150274e-06 1.352509e-05 9.0353198e-06 -4.7505492e-05 -2.7721229 0 Loop time of 1.04221 on 1 procs for 353 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77207611158 -2.77212292744 -2.77212292744 Force two-norm initial, final = 0.0155279 1.31334e-07 Force max component initial, final = 0.0124823 6.57769e-08 Final line search alpha, max atom move = 0.5 3.28885e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99076 | 0.99076 | 0.99076 | 0.0 | 95.06 Neigh | 0.0035901 | 0.0035901 | 0.0035901 | 0.0 | 0.34 Comm | 0.011364 | 0.011364 | 0.011364 | 0.0 | 1.09 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.04 Other | | 0.03604 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 686415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686415 -2.7728218 -2.7728218 -2.4982179 4.1972328 -4.9115051 -6.7803813 -2.7728218 0 686500 -2.7728489 -2.7728489 0.020907726 0.016100153 -0.065823652 0.11244668 -2.7728489 0 686600 -2.772849 -2.772849 0.0036332301 0.033809901 -0.00807145 -0.014838761 -2.772849 0 686689 -2.772849 -2.772849 -7.264351e-05 -0.00014501702 9.4086579e-05 -0.00016700009 -2.772849 0 Loop time of 0.707615 on 1 procs for 274 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 = -2.77282175724 -2.77284896419 -2.77284896419 Force two-norm initial, final = 0.0132361 3.46768e-07 Force max component initial, final = 0.00938563 2.31179e-07 Final line search alpha, max atom move = 1 2.31179e-07 Iterations, force evaluations = 274 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66928 | 0.66928 | 0.66928 | 0.0 | 94.58 Neigh | 0.002012 | 0.002012 | 0.002012 | 0.0 | 0.28 Comm | 0.0085874 | 0.0085874 | 0.0085874 | 0.0 | 1.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.04 Other | | 0.02742 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686689 -2.7730794 -2.7730794 -0.7940485 5.1969102 -5.3629333 -2.2161224 -2.7730794 0 686700 -2.7730834 -2.7730834 -0.47125114 -0.4030455 -0.4802113 -0.53049662 -2.7730834 0 686800 -2.773084 -2.773084 -0.12021987 -0.14086632 -0.12861993 -0.091173363 -2.773084 0 686900 -2.773084 -2.773084 0.0023948508 0.0049734264 -0.00095617818 0.003167304 -2.773084 0 687000 -2.773084 -2.773084 0.00014100596 0.0022607572 0.0037053828 -0.0055431221 -2.773084 0 687070 -2.773084 -2.773084 -2.1312969e-05 -0.00014342578 0.00017802356 -9.8536686e-05 -2.773084 0 Loop time of 1.07249 on 1 procs for 381 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77307941035 -2.77308397585 -2.77308397585 Force two-norm initial, final = 0.0108168 5.05502e-07 Force max component initial, final = 0.00742237 2.46434e-07 Final line search alpha, max atom move = 1 2.46434e-07 Iterations, force evaluations = 381 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01161 | 0.01161 | 0.01161 | 0.0 | 1.08 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.04 Other | | 0.03845 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 687070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687070 -2.7725885 -2.7725885 1.7759808 5.5775592 -4.9611245 4.7115077 -2.7725885 0 687100 -2.7726008 -2.7726008 -0.15806846 -0.024395328 -0.25971282 -0.19009725 -2.7726008 0 687200 -2.7726018 -2.7726018 -0.022840993 -0.14953167 0.10307026 -0.02206157 -2.7726018 0 687300 -2.7726018 -2.7726018 0.0011069966 -0.0068524581 -0.0021640745 0.012337523 -2.7726018 0 687400 -2.7726018 -2.7726018 0.00030194626 0.0012299029 -0.0006374751 0.00031341101 -2.7726018 0 687430 -2.7726018 -2.7726018 -3.6776279e-06 -1.7703951e-06 -6.4359159e-06 -2.8265727e-06 -2.7726018 0 Loop time of 0.949211 on 1 procs for 360 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 = -2.77258845429 -2.77260177755 -2.77260177755 Force two-norm initial, final = 0.0123583 3.44429e-07 Force max component initial, final = 0.00771904 7.76831e-08 Final line search alpha, max atom move = 0.5 3.88416e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90038 | 0.90038 | 0.90038 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011199 | 0.011199 | 0.011199 | 0.0 | 1.18 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.04 Other | | 0.03717 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 687430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687430 -2.7712585 -2.7712585 4.7641364 5.4332394 -4.1039432 12.963113 -2.7712585 0 687500 -2.771342 -2.771342 0.10686136 0.30154156 0.01491738 0.0041251411 -2.771342 0 687600 -2.7713431 -2.7713431 0.029708112 -0.052508308 -0.022021353 0.163654 -2.7713431 0 687700 -2.7713432 -2.7713432 0.0012512283 0.003606362 0.0086003404 -0.0084530174 -2.7713432 0 687800 -2.7713432 -2.7713432 0.008754744 0.0036962834 0.014392364 0.0081755849 -2.7713432 0 687900 -2.7713432 -2.7713432 -0.0011633696 0.0012108539 -0.0025767182 -0.0021242444 -2.7713432 0 688000 -2.7713432 -2.7713432 0.0002692845 0.00016812842 0.0001094646 0.00053026047 -2.7713432 0 688014 -2.7713432 -2.7713432 -3.2488356e-05 9.5388387e-05 0.00015105568 -0.00034390913 -2.7713432 0 Loop time of 1.5393 on 1 procs for 584 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 = -2.77125853184 -2.77134316216 -2.77134316216 Force two-norm initial, final = 0.0209041 5.94779e-07 Force max component initial, final = 0.0179421 4.75961e-07 Final line search alpha, max atom move = 1 4.75961e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 94.60 Neigh | 0.0027971 | 0.0027971 | 0.0027971 | 0.0 | 0.18 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 1.21 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.04 Other | | 0.06093 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 688014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688014 -2.7692558 -2.7692558 7.7667826 5.2572984 -3.0095719 21.052621 -2.7692558 0 688100 -2.7694573 -2.7694573 -0.047438699 -0.725891 0.35513435 0.22844055 -2.7694573 0 688200 -2.7694589 -2.7694589 0.0053593116 0.0034462513 -0.02737417 0.040005854 -2.7694589 0 688300 -2.7694589 -2.7694589 0.00019121445 0.00055833065 -0.00046234186 0.00047765457 -2.7694589 0 688384 -2.7694589 -2.7694589 9.9839618e-07 3.5601909e-05 -2.2811839e-05 -9.7948823e-06 -2.7694589 0 Loop time of 0.964913 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.7692557734 -2.76945891879 -2.76945891879 Force two-norm initial, final = 0.0313945 1.29857e-07 Force max component initial, final = 0.0291468 4.93116e-08 Final line search alpha, max atom move = 0.5 2.46558e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90982 | 0.90982 | 0.90982 | 0.0 | 94.29 Neigh | 0.0043662 | 0.0043662 | 0.0043662 | 0.0 | 0.45 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 1.23 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.03834 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 688384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688384 -2.7669381 -2.7669381 9.2344163 3.3063918 -1.4065853 25.803442 -2.7669381 0 688400 -2.7671982 -2.7671982 1.2339402 2.3498139 0.022566478 1.32944 -2.7671982 0 688500 -2.7672389 -2.7672389 0.025973714 -0.37243873 0.41619949 0.034160384 -2.7672389 0 688600 -2.7672393 -2.7672393 0.042219408 0.016567062 0.061844939 0.048246222 -2.7672393 0 688700 -2.7672394 -2.7672394 -0.0012715686 -0.022183227 0.014122512 0.0042460091 -2.7672394 0 688800 -2.7672394 -2.7672394 -3.0314158e-05 0.00060388928 -0.00047578674 -0.00021904501 -2.7672394 0 688900 -2.7672394 -2.7672394 -9.7132665e-06 0.00016059089 -0.00015282805 -3.6902645e-05 -2.7672394 0 689000 -2.7672394 -2.7672394 0.00033161237 -6.2301582e-05 0.0020326776 -0.0009755389 -2.7672394 0 689089 -2.7672394 -2.7672394 1.1010197e-06 -7.7625227e-06 1.0792187e-06 9.9863631e-06 -2.7672394 0 Loop time of 2.02424 on 1 procs for 705 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76693814578 -2.76723937326 -2.76723937326 Force two-norm initial, final = 0.0374402 2.28318e-08 Force max component initial, final = 0.0357405 1.38309e-08 Final line search alpha, max atom move = 0.5 6.91546e-09 Iterations, force evaluations = 705 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9318 | 1.9318 | 1.9318 | 0.0 | 95.43 Neigh | 0.0046213 | 0.0046213 | 0.0046213 | 0.0 | 0.23 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 1.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.03 Other | | 0.06655 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 689089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689089 -2.7645818 -2.7645818 9.1204073 1.2910627 -1.4259922 27.496151 -2.7645818 0 689100 -2.7648503 -2.7648503 -0.69203425 -0.42404164 -0.90430504 -0.74775609 -2.7648503 0 689200 -2.76491 -2.76491 0.0090111979 0.13837395 -0.050971815 -0.060368543 -2.76491 0 689300 -2.7649105 -2.7649105 0.035761519 0.074446644 0.040430883 -0.0075929697 -2.7649105 0 689400 -2.7649106 -2.7649106 0.029378224 -0.034452231 0.11459275 0.0079941531 -2.7649106 0 689500 -2.7649106 -2.7649106 0.015743608 0.013635206 0.022681547 0.010914071 -2.7649106 0 689600 -2.7649106 -2.7649106 -0.0018077322 -0.0030914029 -0.00097566256 -0.0013561311 -2.7649106 0 689632 -2.7649106 -2.7649106 0.00024356506 0.00033534993 0.00018826704 0.00020707822 -2.7649106 0 Loop time of 1.30998 on 1 procs for 543 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76458180545 -2.76491060545 -2.76491060545 Force two-norm initial, final = 0.0396435 6.13472e-07 Force max component initial, final = 0.0381071 4.65092e-07 Final line search alpha, max atom move = 1 4.65092e-07 Iterations, force evaluations = 543 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 95.20 Neigh | 0.0021925 | 0.0021925 | 0.0021925 | 0.0 | 0.17 Comm | 0.014418 | 0.014418 | 0.014418 | 0.0 | 1.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.04 Other | | 0.04565 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 689632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689632 -2.7623402 -2.7623402 9.6486142 0.76826329 -0.36796241 28.545542 -2.7623402 0 689700 -2.7626662 -2.7626662 0.58762395 0.21257586 0.97198925 0.57830674 -2.7626662 0 689800 -2.7626737 -2.7626737 -0.056873682 -0.42231559 0.02525811 0.22643643 -2.7626737 0 689900 -2.762674 -2.762674 0.014215783 -0.009543369 0.039121179 0.013069539 -2.762674 0 690000 -2.762674 -2.762674 -0.010550461 -0.004408614 -0.010590042 -0.016652728 -2.762674 0 690100 -2.762674 -2.762674 0.0058196387 0.0043434016 0.0053299964 0.0077855182 -2.762674 0 690200 -2.762674 -2.762674 0.0032316985 0.0030292314 0.0032262511 0.003439613 -2.762674 0 690300 -2.762674 -2.762674 0.0011808756 0.0012508954 0.0011929348 0.0010987966 -2.762674 0 690400 -2.762674 -2.762674 -1.9361198e-05 -1.1885797e-05 2.5204485e-05 -7.140228e-05 -2.762674 0 Loop time of 1.84379 on 1 procs for 768 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7623401802 -2.76267404088 -2.76267404088 Force two-norm initial, final = 0.0409808 2.32862e-07 Force max component initial, final = 0.0395846 9.90095e-08 Final line search alpha, max atom move = 0.5 4.95047e-08 Iterations, force evaluations = 768 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 94.18 Neigh | 0.0035906 | 0.0035906 | 0.0035906 | 0.0 | 0.19 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.13 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.04 Other | | 0.08216 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 690400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690400 -2.7603533 -2.7603533 8.7190285 0.12603739 -0.40629593 26.437344 -2.7603533 0 690500 -2.7606406 -2.7606406 0.044407948 0.085240254 -0.085768719 0.13375231 -2.7606406 0 690600 -2.7606413 -2.7606413 0.026697773 -0.0011087768 0.063689394 0.017512702 -2.7606413 0 690700 -2.7606414 -2.7606414 -0.026331764 -0.01728598 -0.043600471 -0.01810884 -2.7606414 0 690800 -2.7606414 -2.7606414 -0.00047469112 0.00090837473 0.00036854857 -0.0027009966 -2.7606414 0 690900 -2.7606414 -2.7606414 -4.3408588e-05 0.0009589123 0.0013308352 -0.0024199732 -2.7606414 0 691000 -2.7606414 -2.7606414 -4.8349177e-06 0.00014025523 0.00035184161 -0.00050660159 -2.7606414 0 691078 -2.7606414 -2.7606414 1.4178799e-05 0.00020113118 9.9785594e-05 -0.00025838038 -2.7606414 0 Loop time of 1.72848 on 1 procs for 678 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76035327606 -2.76064140813 -2.76064140813 Force two-norm initial, final = 0.0379565 4.88726e-07 Force max component initial, final = 0.0366847 3.58516e-07 Final line search alpha, max atom move = 1 3.58516e-07 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6364 | 1.6364 | 1.6364 | 0.0 | 94.67 Neigh | 0.0030639 | 0.0030639 | 0.0030639 | 0.0 | 0.18 Comm | 0.031074 | 0.031074 | 0.031074 | 0.0 | 1.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.04 Other | | 0.05715 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691078 -2.7586129 -2.7586129 7.4021526 -0.90409705 -0.32459848 23.435153 -2.7586129 0 691100 -2.7588241 -2.7588241 -0.61314571 -0.30969448 -0.43817782 -1.0915648 -2.7588241 0 691200 -2.7588451 -2.7588451 -0.059414576 0.24153469 -0.20478187 -0.21499655 -2.7588451 0 691300 -2.7588462 -2.7588462 0.20935723 0.30374312 0.2947647 0.029563878 -2.7588462 0 691400 -2.7588464 -2.7588464 0.034618835 0.00625608 0.016329132 0.081271294 -2.7588464 0 691500 -2.7588465 -2.7588465 -0.0030847775 -0.00030642259 0.0015673959 -0.010515306 -2.7588465 0 691600 -2.7588465 -2.7588465 -0.00066449196 -0.0020729301 -0.0030324091 0.0031118633 -2.7588465 0 691700 -2.7588465 -2.7588465 0.00026182065 0.00042470935 0.0003074837 5.326889e-05 -2.7588465 0 691781 -2.7588465 -2.7588465 -6.2285691e-07 -3.4430239e-06 -3.0010718e-06 4.575525e-06 -2.7588465 0 Loop time of 1.78722 on 1 procs for 703 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7586128858 -2.75884647901 -2.75884647901 Force two-norm initial, final = 0.0336882 1.36885e-08 Force max component initial, final = 0.0325383 6.35269e-09 Final line search alpha, max atom move = 0.5 3.17635e-09 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7054 | 1.7054 | 1.7054 | 0.0 | 95.42 Neigh | 0.0025349 | 0.0025349 | 0.0025349 | 0.0 | 0.14 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 1.06 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.04 Other | | 0.05955 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 691781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691781 -2.7587068 -2.7587068 0.18126172 -0.22452517 -0.38724944 1.1555598 -2.7587068 0 691800 -2.7587076 -2.7587076 -0.19728905 -0.44382921 -0.01986099 -0.12817695 -2.7587076 0 691900 -2.7587077 -2.7587077 -0.02799268 -0.034739471 -0.010553959 -0.038684611 -2.7587077 0 692000 -2.7587077 -2.7587077 -0.00014474214 0.0015296926 -0.0016630702 -0.00030084879 -2.7587077 0 692100 -2.7587077 -2.7587077 0.0019102773 0.00033032559 0.0021753824 0.003225124 -2.7587077 0 692200 -2.7587077 -2.7587077 0.00032470786 0.00033175809 0.00027169047 0.00037067503 -2.7587077 0 692300 -2.7587077 -2.7587077 -0.00017899738 -0.00018591247 -0.00026416023 -8.6919439e-05 -2.7587077 0 692312 -2.7587077 -2.7587077 2.1905762e-08 3.1350618e-05 -1.4636078e-05 -1.6648823e-05 -2.7587077 0 Loop time of 1.07616 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 = -2.75870677309 -2.75870770117 -2.75870770117 Force two-norm initial, final = 0.00180749 6.42745e-08 Force max component initial, final = 0.00160532 4.3554e-08 Final line search alpha, max atom move = 1 4.3554e-08 Iterations, force evaluations = 531 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013496 | 0.013496 | 0.013496 | 0.0 | 1.25 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.05 Other | | 0.04275 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 692312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692312 -2.7569805 -2.7569805 6.7290473 -0.852361 -0.069224253 21.108727 -2.7569805 0 692400 -2.7571629 -2.7571629 -0.12311731 -0.047339051 -0.17247251 -0.14954037 -2.7571629 0 692500 -2.7571638 -2.7571638 -0.10348365 -0.15807243 -0.13692065 -0.015457876 -2.7571638 0 692600 -2.7571638 -2.7571638 0.0058311366 0.016441304 -0.010667481 0.011719587 -2.7571638 0 692700 -2.7571638 -2.7571638 0.00049086875 0.00070661315 0.00013529783 0.00063069526 -2.7571638 0 692764 -2.7571638 -2.7571638 0.00016087465 0.00026618994 -0.00010961707 0.00032605109 -2.7571638 0 Loop time of 1.50107 on 1 procs for 452 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75698053957 -2.7571637949 -2.7571637949 Force two-norm initial, final = 0.0303013 6.43067e-07 Force max component initial, final = 0.0293252 4.5296e-07 Final line search alpha, max atom move = 1 4.5296e-07 Iterations, force evaluations = 452 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 95.31 Neigh | 0.0031307 | 0.0031307 | 0.0031307 | 0.0 | 0.21 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 0.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.03 Other | | 0.05448 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 692764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692764 -2.7557288 -2.7557288 5.671147 -0.98619082 -0.0081459379 18.007778 -2.7557288 0 692800 -2.7558518 -2.7558518 0.65752367 0.90874684 1.7429299 -0.67910571 -2.7558518 0 692900 -2.7558621 -2.7558621 0.3155931 0.739452 0.55693411 -0.34960682 -2.7558621 0 693000 -2.7558632 -2.7558632 0.055711249 0.064008336 0.081145113 0.021980298 -2.7558632 0 693100 -2.7558633 -2.7558633 0.068388854 0.073816533 0.043084566 0.088265461 -2.7558633 0 693200 -2.7558633 -2.7558633 0.013764865 0.0070255339 0.014865996 0.019403065 -2.7558633 0 693300 -2.7558633 -2.7558633 -0.00091828348 -0.0071120883 0.0022009151 0.0021563228 -2.7558633 0 693400 -2.7558633 -2.7558633 -0.00050734647 -0.001696529 0.00058668617 -0.00041219654 -2.7558633 0 693481 -2.7558633 -2.7558633 -4.8988673e-06 1.0907804e-06 -3.4742005e-06 -1.2313182e-05 -2.7558633 0 Loop time of 2.7148 on 1 procs for 717 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75572883212 -2.75586329248 -2.75586329248 Force two-norm initial, final = 0.0258591 1.92041e-08 Force max component initial, final = 0.0250299 1.71146e-08 Final line search alpha, max atom move = 1 1.71146e-08 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5083 | 2.5083 | 2.5083 | 0.0 | 92.39 Neigh | 0.019336 | 0.019336 | 0.019336 | 0.0 | 0.71 Comm | 0.048079 | 0.048079 | 0.048079 | 0.0 | 1.77 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.03 Other | | 0.1382 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 693481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693481 -2.7547018 -2.7547018 4.651741 -0.98455189 0.019691011 14.920084 -2.7547018 0 693500 -2.7547837 -2.7547837 0.33803793 0.32907783 0.34660866 0.33842729 -2.7547837 0 693600 -2.7547945 -2.7547945 0.29493194 0.61842312 0.018459484 0.24791323 -2.7547945 0 693700 -2.7547951 -2.7547951 -0.018727194 0.039801914 -0.090656269 -0.0053272264 -2.7547951 0 693800 -2.7547952 -2.7547952 -0.00072116142 0.020402031 -0.012411607 -0.010153908 -2.7547952 0 693900 -2.7547952 -2.7547952 0.0042437382 0.0018469462 0.0039660845 0.0069181839 -2.7547952 0 694000 -2.7547952 -2.7547952 -0.00019202561 0.00073950167 -0.00044692425 -0.00086865423 -2.7547952 0 694100 -2.7547952 -2.7547952 -2.0101286e-05 -5.7486232e-05 -0.00011170083 0.00010888321 -2.7547952 0 694193 -2.7547952 -2.7547952 3.2424854e-07 1.0513885e-06 -6.018541e-07 5.2321121e-07 -2.7547952 0 Loop time of 1.63402 on 1 procs for 712 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75470182741 -2.7547951706 -2.7547951706 Force two-norm initial, final = 0.0214342 3.35681e-09 Force max component initial, final = 0.0207473 1.46262e-09 Final line search alpha, max atom move = 0.5 7.31312e-10 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 93.94 Neigh | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 0.12 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 1.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.04 Other | | 0.077 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 694193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694193 -2.7538859 -2.7538859 3.6860093 -0.88787577 0.027952678 11.917951 -2.7538859 0 694200 -2.7539269 -2.7539269 -0.20016155 -0.40109711 -0.33756051 0.13817298 -2.7539269 0 694300 -2.7539448 -2.7539448 0.17029882 -0.05187937 0.011393261 0.55138256 -2.7539448 0 694400 -2.7539461 -2.7539461 0.081860938 0.14569355 0.096482907 0.0034063573 -2.7539461 0 694500 -2.7539462 -2.7539462 -0.017126346 0.0076228542 -0.010941882 -0.048060012 -2.7539462 0 694600 -2.7539462 -2.7539462 -0.00068870664 0.017274457 0.0018724427 -0.02121302 -2.7539462 0 694700 -2.7539462 -2.7539462 -0.0058626826 -0.013471823 -0.0033840953 -0.00073212955 -2.7539462 0 694792 -2.7539462 -2.7539462 1.2572403e-05 -0.00014727304 -0.00056258479 0.00074757504 -2.7539462 0 Loop time of 1.61559 on 1 procs for 599 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75388585097 -2.75394620736 -2.75394620736 Force two-norm initial, final = 0.0171282 1.32142e-06 Force max component initial, final = 0.0165789 1.03995e-06 Final line search alpha, max atom move = 1 1.03995e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 93.66 Neigh | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.10 Comm | 0.016342 | 0.016342 | 0.016342 | 0.0 | 1.01 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.04 Other | | 0.08383 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694792 -2.7532687 -2.7532687 2.7753818 -0.72802766 0.024592149 9.029581 -2.7532687 0 694800 -2.7532927 -2.7532927 0.76585507 0.57118155 0.44211965 1.284264 -2.7532927 0 694900 -2.7533038 -2.7533038 0.065315322 0.072214684 0.039657718 0.084073564 -2.7533038 0 695000 -2.7533038 -2.7533038 -0.0011158981 -0.0034157862 -0.019754515 0.019822607 -2.7533038 0 695100 -2.7533038 -2.7533038 -0.0066139691 -0.0085441843 -0.011468733 0.00017101033 -2.7533038 0 695200 -2.7533038 -2.7533038 -8.6941188e-06 0.00019878448 0.00060823081 -0.00083309764 -2.7533038 0 695218 -2.7533038 -2.7533038 5.8776708e-06 0.00017498251 -0.00014877209 -8.5774063e-06 -2.7533038 0 Loop time of 1.10367 on 1 procs for 426 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75326866229 -2.75330382128 -2.75330382128 Force two-norm initial, final = 0.0129814 3.66224e-07 Force max component initial, final = 0.0125648 2.43553e-07 Final line search alpha, max atom move = 1 2.43553e-07 Iterations, force evaluations = 426 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 93.93 Neigh | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.14 Comm | 0.011684 | 0.011684 | 0.011684 | 0.0 | 1.06 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.04 Other | | 0.05314 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695218 -2.7528404 -2.7528404 1.9148975 -0.52804815 0.016137523 6.2566033 -2.7528404 0 695300 -2.7528575 -2.7528575 -0.018549208 0.051190959 -0.094904496 -0.011934085 -2.7528575 0 695400 -2.7528575 -2.7528575 0.0018673061 -0.00058526527 0.0024464498 0.0037407338 -2.7528575 0 695500 -2.7528575 -2.7528575 -0.0025224108 -0.0021226054 -0.0012002713 -0.0042443555 -2.7528575 0 695573 -2.7528575 -2.7528575 -2.3021255e-06 -2.1397539e-06 -1.6986977e-06 -3.0679249e-06 -2.7528575 0 Loop time of 0.881214 on 1 procs for 355 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75284036764 -2.75285752082 -2.75285752082 Force two-norm initial, final = 0.00899673 1.29619e-07 Force max component initial, final = 0.00870821 3.51488e-08 Final line search alpha, max atom move = 0.5 1.75744e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83647 | 0.83647 | 0.83647 | 0.0 | 94.92 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 1.16 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.04 Other | | 0.0333 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 695573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695573 -2.7525939 -2.7525939 1.0966967 -0.30687037 0.0042734929 3.5926871 -2.7525939 0 695600 -2.7525992 -2.7525992 0.055708119 0.044870128 0.051289491 0.070964739 -2.7525992 0 695700 -2.7525996 -2.7525996 -0.032366643 -0.011595058 -0.022676069 -0.062828801 -2.7525996 0 695800 -2.7525996 -2.7525996 0.034495584 0.04451323 0.031711252 0.02726227 -2.7525996 0 695900 -2.7525996 -2.7525996 -0.0022570278 -0.0053249581 -0.0017465755 0.00030045029 -2.7525996 0 696000 -2.7525996 -2.7525996 -0.0015137339 -0.0023843641 -0.0024839401 0.00032710254 -2.7525996 0 696100 -2.7525996 -2.7525996 -0.00023871624 -0.00032864438 -0.00028229935 -0.00010520499 -2.7525996 0 696200 -2.7525996 -2.7525996 -0.00076099974 -0.00074420673 -0.00068767567 -0.00085111683 -2.7525996 0 696279 -2.7525996 -2.7525996 6.2927924e-08 -1.0944441e-06 9.3586006e-07 3.4736776e-07 -2.7525996 0 Loop time of 1.95557 on 1 procs for 706 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75259385105 -2.75259960444 -2.75259960444 Force two-norm initial, final = 0.00516626 5.85571e-08 Force max component initial, final = 0.0050013 1.49762e-08 Final line search alpha, max atom move = 0.5 7.48812e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8581 | 1.8581 | 1.8581 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.04 Other | | 0.0774 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 696279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696279 -2.752525 -2.752525 0.31173391 -0.077838994 -0.009141093 1.0221818 -2.752525 0 696300 -2.7525254 -2.7525254 0.090731905 0.093112625 0.18912995 -0.010046859 -2.7525254 0 696400 -2.7525255 -2.7525255 -0.03127337 -0.055858193 -0.071964007 0.034002088 -2.7525255 0 696500 -2.7525255 -2.7525255 0.0034872639 0.014110795 0.001753374 -0.0054023775 -2.7525255 0 696600 -2.7525255 -2.7525255 -0.0015817801 -0.00088835933 -0.0062542415 0.0023972605 -2.7525255 0 696700 -2.7525255 -2.7525255 0.00086371285 0.0033602341 0.00083521775 -0.0016043133 -2.7525255 0 696800 -2.7525255 -2.7525255 4.4174825e-05 0.00014240853 0.00011622604 -0.00012611009 -2.7525255 0 696900 -2.7525255 -2.7525255 -1.8974812e-06 -1.9570922e-06 2.9453685e-06 -6.6807198e-06 -2.7525255 0 696985 -2.7525255 -2.7525255 -2.4486917e-09 -3.5784555e-09 -6.0539872e-11 -3.7070797e-09 -2.7525255 0 Loop time of 1.57385 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 = -2.75252500051 -2.75252547449 -2.75252547449 Force two-norm initial, final = 0.00146888 5.55834e-10 Force max component initial, final = 0.0014231 1.1696e-10 Final line search alpha, max atom move = 0.5 5.84801e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 1.22 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.06209 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 696985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696985 -2.7526328 -2.7526328 -0.44919293 0.14729831 -0.022848604 -1.4720285 -2.7526328 0 697000 -2.7526335 -2.7526335 -0.32145578 -0.17135479 -0.47423758 -0.31877497 -2.7526335 0 697100 -2.7526337 -2.7526337 -0.0034384771 0.053458035 -0.017735371 -0.046038095 -2.7526337 0 697200 -2.7526338 -2.7526338 0.0058962727 0.0037558524 0.0053486236 0.0085843422 -2.7526338 0 697300 -2.7526338 -2.7526338 -0.0012980622 -0.0061483998 0.00030130661 0.0019529065 -2.7526338 0 697340 -2.7526338 -2.7526338 -1.964793e-06 -3.9718289e-06 -1.1552417e-06 -7.6730841e-07 -2.7526338 0 Loop time of 0.914655 on 1 procs for 355 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75263275967 -2.75263376097 -2.75263376097 Force two-norm initial, final = 0.00211962 2.15026e-07 Force max component initial, final = 0.00204944 4.17029e-08 Final line search alpha, max atom move = 0.5 2.08515e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86086 | 0.86086 | 0.86086 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 2.40 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.04 Other | | 0.03142 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 697340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697340 -2.7529192 -2.7529192 -1.1949439 0.35824941 -0.035938253 -3.9071429 -2.7529192 0 697400 -2.752926 -2.752926 -0.34946429 -0.31397165 -0.39850598 -0.33591524 -2.752926 0 697500 -2.7529263 -2.7529263 -0.039316856 -0.044261807 0.011859459 -0.085548222 -2.7529263 0 697600 -2.7529263 -2.7529263 -0.0029604498 0.0087569888 0.0080312769 -0.025669615 -2.7529263 0 697700 -2.7529263 -2.7529263 3.422516e-06 0.00058171446 0.00016314363 -0.00073459054 -2.7529263 0 697800 -2.7529263 -2.7529263 -0.0017902099 -0.00086748307 -0.0027481206 -0.0017550261 -2.7529263 0 697900 -2.7529263 -2.7529263 -0.0006746034 0.0011821543 -0.0031037276 -0.0001022369 -2.7529263 0 698000 -2.7529263 -2.7529263 0.00048293019 0.00033627574 0.00062816068 0.00048435414 -2.7529263 0 698044 -2.7529263 -2.7529263 3.9020039e-06 3.392067e-05 -2.8320787e-05 6.1061292e-06 -2.7529263 0 Loop time of 1.83772 on 1 procs for 704 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75291915808 -2.75292634835 -2.75292634835 Force two-norm initial, final = 0.0056215 1.02739e-07 Force max component initial, final = 0.00543951 4.72186e-08 Final line search alpha, max atom move = 0.5 2.36093e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7378 | 1.7378 | 1.7378 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 1.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.04 Other | | 0.06437 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 698044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698044 -2.7533893 -2.7533893 -1.9336893 0.54502393 -0.047388446 -6.2987032 -2.7533893 0 698100 -2.7534069 -2.7534069 -0.46354516 -0.10080273 -0.92872116 -0.36111159 -2.7534069 0 698200 -2.7534081 -2.7534081 -0.20052877 -0.2970334 -0.19618063 -0.10837228 -2.7534081 0 698300 -2.7534083 -2.7534083 -0.013974519 -0.032001315 0.0052955596 -0.015217802 -2.7534083 0 698400 -2.7534083 -2.7534083 0.0065025823 0.0050004216 0.010721938 0.0037853872 -2.7534083 0 698500 -2.7534083 -2.7534083 -0.0082860775 0.00012668372 -0.027312155 0.0023272385 -2.7534083 0 698600 -2.7534083 -2.7534083 -0.00042266416 0.00094851119 -0.001140424 -0.0010760796 -2.7534083 0 698700 -2.7534083 -2.7534083 0.00095740075 0.0017976374 0.00031292775 0.00076163713 -2.7534083 0 698718 -2.7534083 -2.7534083 0.00013743173 0.00029773229 -0.00010942875 0.00022399166 -2.7534083 0 Loop time of 2.03126 on 1 procs for 674 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75338927427 -2.75340833016 -2.75340833016 Force two-norm initial, final = 0.00905874 5.72411e-07 Force max component initial, final = 0.00876805 4.14375e-07 Final line search alpha, max atom move = 1 4.14375e-07 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9249 | 1.9249 | 1.9249 | 0.0 | 94.76 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.05 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 0.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.08608 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 698718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698718 -2.7540511 -2.7540511 -2.6723713 0.6970228 -0.055667558 -8.6584692 -2.7540511 0 698800 -2.7540868 -2.7540868 -0.36105204 -0.21852452 -0.32029751 -0.54433409 -2.7540868 0 698900 -2.7540878 -2.7540878 0.098312609 -0.0063119374 0.074425328 0.22682444 -2.7540878 0 699000 -2.7540878 -2.7540878 -0.0065605261 -0.010387344 0.025401209 -0.034695444 -2.7540878 0 699100 -2.7540878 -2.7540878 0.0071463963 -0.0013003985 0.014260698 0.0084788891 -2.7540878 0 699200 -2.7540879 -2.7540879 0.0086939817 -0.0076876432 0.01762935 0.016140238 -2.7540879 0 699300 -2.7540879 -2.7540879 0.00089301108 -0.0007769772 0.0012195187 0.0022364917 -2.7540879 0 699400 -2.7540879 -2.7540879 0.00014237686 -7.3934421e-06 5.8095384e-05 0.00037642865 -2.7540879 0 699424 -2.7540879 -2.7540879 -3.1915904e-08 5.4940344e-07 -4.2963343e-07 -2.1551772e-07 -2.7540879 0 Loop time of 1.61523 on 1 procs for 706 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7540511005 -2.75408785507 -2.75408785507 Force two-norm initial, final = 0.0124474 3.98799e-08 Force max component initial, final = 0.0120508 1.17231e-08 Final line search alpha, max atom move = 0.5 5.86157e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.534 | 1.534 | 1.534 | 0.0 | 94.97 Neigh | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.06 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 1.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.04 Other | | 0.06048 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 699424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699424 -2.7549152 -2.7549152 -3.4167194 0.80092304 -0.057978194 -10.993103 -2.7549152 0 699500 -2.7549754 -2.7549754 0.11604648 0.24619693 0.10273672 -0.00079420288 -2.7549754 0 699600 -2.7549757 -2.7549757 -0.0035811358 -8.6271773e-05 -0.0011542632 -0.0095028725 -2.7549757 0 699700 -2.7549758 -2.7549758 -0.007264383 -0.0077966605 -0.011606411 -0.0023900771 -2.7549758 0 699776 -2.7549758 -2.7549758 -2.7996369e-06 -2.081971e-05 -1.3321892e-05 2.5742692e-05 -2.7549758 0 Loop time of 0.727633 on 1 procs for 352 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 = -2.75491524526 -2.75497575452 -2.75497575452 Force two-norm initial, final = 0.0157964 9.76486e-08 Force max component initial, final = 0.0152963 3.58193e-08 Final line search alpha, max atom move = 1 3.58193e-08 Iterations, force evaluations = 352 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68762 | 0.68762 | 0.68762 | 0.0 | 94.50 Neigh | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.12 Comm | 0.0093684 | 0.0093684 | 0.0093684 | 0.0 | 1.29 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Other | | 0.02942 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 699776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699776 -2.7559951 -2.7559951 -3.815787 1.3153029 -0.0020071644 -12.760657 -2.7559951 0 699800 -2.7560771 -2.7560771 0.086526946 1.6080483 -0.74041603 -0.60805142 -2.7560771 0 699900 -2.7560845 -2.7560845 -0.0096282078 -0.064960182 -0.039256824 0.075332383 -2.7560845 0 700000 -2.7560847 -2.7560847 -0.015171754 0.053428619 -0.024532365 -0.074411515 -2.7560847 0 700100 -2.7560847 -2.7560847 -0.009430469 0.0097685441 -0.03582124 -0.0022387111 -2.7560847 0 700200 -2.7560847 -2.7560847 0.0068076124 0.0047003903 0.0041716052 0.011550842 -2.7560847 0 700300 -2.7560847 -2.7560847 -0.001225471 -0.00070668079 -0.00058237413 -0.002387358 -2.7560847 0 700338 -2.7560847 -2.7560847 0.00052392781 0.00030525464 0.00025276173 0.0010137671 -2.7560847 0 Loop time of 1.22659 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 = -2.7559950718 -2.75608473137 -2.75608473137 Force two-norm initial, final = 0.0184175 1.57916e-06 Force max component initial, final = 0.01775 1.41014e-06 Final line search alpha, max atom move = 1 1.41014e-06 Iterations, force evaluations = 562 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 94.59 Neigh | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.10 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 1.26 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.05 Other | | 0.04902 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 700338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700338 -2.7573159 -2.7573159 -4.2377797 1.7537894 0.057597915 -14.524727 -2.7573159 0 700400 -2.7574272 -2.7574272 0.51858884 0.14295109 1.1880894 0.22472608 -2.7574272 0 700500 -2.7574329 -2.7574329 0.45611159 0.17533027 0.59242701 0.60057749 -2.7574329 0 700600 -2.7574339 -2.7574339 0.029095785 0.097849228 -0.20856782 0.19800595 -2.7574339 0 700700 -2.7574344 -2.7574344 -0.15331261 -0.17532718 -0.15024888 -0.13436179 -2.7574344 0 700800 -2.7574344 -2.7574344 0.00042654938 -0.0090501288 0.010564231 -0.00023445372 -2.7574344 0 700900 -2.7574344 -2.7574344 0.0034252399 0.00537779 0.0036403274 0.0012576021 -2.7574344 0 701000 -2.7574344 -2.7574344 -0.00041088063 -0.00033087424 -0.00035488692 -0.00054688072 -2.7574344 0 701044 -2.7574344 -2.7574344 8.7865325e-10 -1.0232006e-09 1.2206248e-07 -1.1840332e-07 -2.7574344 0 Loop time of 1.72992 on 1 procs for 706 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75731588173 -2.75743440212 -2.75743440212 Force two-norm initial, final = 0.0210336 8.95722e-09 Force max component initial, final = 0.020196 2.033e-09 Final line search alpha, max atom move = 0.5 1.0165e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6497 | 1.6497 | 1.6497 | 0.0 | 95.36 Neigh | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.11 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 1.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.04 Other | | 0.05896 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701044 -2.7588757 -2.7588757 -5.3441263 1.1123905 0.058968294 -17.203738 -2.7588757 0 701100 -2.7590307 -2.7590307 -0.61068463 -0.86157877 -0.28289593 -0.68757918 -2.7590307 0 701200 -2.759038 -2.759038 -0.12687327 -0.010719293 -0.38697568 0.017075156 -2.759038 0 701300 -2.7590387 -2.7590387 -0.044488324 -0.17231029 -0.17903818 0.21788349 -2.7590387 0 701400 -2.7590389 -2.7590389 -0.013547434 0.11201361 0.020294449 -0.17295036 -2.7590389 0 701500 -2.7590389 -2.7590389 -0.0059888303 -0.00010808167 -0.00174644 -0.016111969 -2.7590389 0 701600 -2.7590389 -2.7590389 0.00060704163 0.0006433066 0.00069308355 0.00048473473 -2.7590389 0 701700 -2.7590389 -2.7590389 -9.098346e-08 -7.4314037e-07 -7.2003797e-07 1.190228e-06 -2.7590389 0 701750 -2.7590389 -2.7590389 -1.3822712e-09 -1.0211924e-08 1.4574602e-08 -8.5094916e-09 -2.7590389 0 Loop time of 1.63569 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75887573025 -2.75903894374 -2.75903894374 Force two-norm initial, final = 0.0247506 1.0617e-09 Force max component initial, final = 0.0239107 2.81286e-10 Final line search alpha, max atom move = 0.5 1.40643e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5394 | 1.5394 | 1.5394 | 0.0 | 94.11 Neigh | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.11 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 1.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.04 Other | | 0.07501 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701750 -2.7606787 -2.7606787 -6.7557557 -0.18259518 0.081446009 -20.166118 -2.7606787 0 701800 -2.760893 -2.760893 0.099625915 0.12872713 0.11689186 0.053258761 -2.760893 0 701900 -2.7608986 -2.7608986 0.027882228 0.16883553 -0.14292845 0.057739612 -2.7608986 0 702000 -2.7608987 -2.7608987 -0.06506261 -0.031494107 -0.0718388 -0.091854922 -2.7608987 0 702100 -2.7608987 -2.7608987 0.026331205 0.063866967 0.038150985 -0.023024338 -2.7608987 0 702200 -2.7608988 -2.7608988 0.010520653 0.004899855 0.006284002 0.020378101 -2.7608988 0 702300 -2.7608988 -2.7608988 0.0090250357 0.0060605664 0.0022997531 0.018714788 -2.7608988 0 702400 -2.7608988 -2.7608988 0.00071031638 0.00017553734 0.00015641615 0.0017989957 -2.7608988 0 702500 -2.7608988 -2.7608988 -0.00054863853 0.00035754154 -0.001260731 -0.00074272611 -2.7608988 0 702600 -2.7608988 -2.7608988 -4.1891688e-05 -5.0234326e-05 1.2545211e-05 -8.7985948e-05 -2.7608988 0 702700 -2.7608988 -2.7608988 -4.5179903e-05 -0.00011280691 -0.00010969278 8.6959984e-05 -2.7608988 0 702789 -2.7608988 -2.7608988 4.1689044e-06 -1.1723499e-06 5.0987736e-06 8.5802896e-06 -2.7608988 0 Loop time of 3.35793 on 1 procs for 1039 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7606786655 -2.76089877824 -2.76089877824 Force two-norm initial, final = 0.0288926 1.76683e-08 Force max component initial, final = 0.0280141 1.19195e-08 Final line search alpha, max atom move = 1 1.19195e-08 Iterations, force evaluations = 1039 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1512 | 3.1512 | 3.1512 | 0.0 | 93.84 Neigh | 0.0024142 | 0.0024142 | 0.0024142 | 0.0 | 0.07 Comm | 0.028002 | 0.028002 | 0.028002 | 0.0 | 0.83 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.03 Other | | 0.1749 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 702789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702789 -2.7627731 -2.7627731 -7.3025475 -0.71956483 0.33234648 -21.520424 -2.7627731 0 702800 -2.7629734 -2.7629734 3.9906605 6.2378904 3.1222854 2.6118056 -2.7629734 0 702900 -2.7630313 -2.7630313 -0.092939551 -0.69488878 0.79213952 -0.37606939 -2.7630313 0 703000 -2.7630318 -2.7630318 -0.10927267 -0.097203167 -0.067375282 -0.16323956 -2.7630318 0 703100 -2.7630319 -2.7630319 -0.047489626 -0.023722799 -0.13373692 0.014990841 -2.7630319 0 703200 -2.7630319 -2.7630319 0.0023889153 0.002924644 0.0023607305 0.0018813713 -2.7630319 0 703300 -2.7630319 -2.7630319 0.00015952383 0.00033469332 6.8584049e-05 7.5294125e-05 -2.7630319 0 703400 -2.7630319 -2.7630319 4.5194901e-07 -3.0757624e-06 4.8821197e-06 -4.5051028e-07 -2.7630319 0 703500 -2.7630319 -2.7630319 1.2742985e-09 -8.1611919e-08 9.9250916e-08 -1.3816101e-08 -2.7630319 0 Loop time of 2.29628 on 1 procs for 711 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76277307346 -2.76303187294 -2.76303187294 Force two-norm initial, final = 0.0308941 2.29097e-10 Force max component initial, final = 0.029877 1.37712e-10 Final line search alpha, max atom move = 0.5 6.8856e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1852 | 2.1852 | 2.1852 | 0.0 | 95.16 Neigh | 0.0026255 | 0.0026255 | 0.0026255 | 0.0 | 0.11 Comm | 0.020492 | 0.020492 | 0.020492 | 0.0 | 0.89 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.03 Other | | 0.08714 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 703500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703500 -2.7650761 -2.7650761 -7.4441049 -0.56944382 0.65010436 -22.412975 -2.7650761 0 703600 -2.7653538 -2.7653538 -0.28850521 -0.69752668 -0.75193335 0.58394438 -2.7653538 0 703700 -2.765361 -2.765361 -0.016160833 -0.33191657 -0.084569965 0.36800404 -2.765361 0 703800 -2.7653624 -2.7653624 -0.34567104 -0.31066132 -0.48443401 -0.24191778 -2.7653624 0 703900 -2.7653635 -2.7653635 0.089247754 0.1210501 0.066298694 0.080394467 -2.7653635 0 704000 -2.7653635 -2.7653635 -0.0051676665 -0.0016452201 -0.0039645338 -0.0098932456 -2.7653635 0 704100 -2.7653635 -2.7653635 -2.3946099e-05 -5.1646456e-05 -5.3574976e-05 3.3383136e-05 -2.7653635 0 704200 -2.7653635 -2.7653635 5.7475098e-05 4.4962888e-05 2.1141442e-05 0.00010632097 -2.7653635 0 704210 -2.7653635 -2.7653635 -8.1953124e-06 -8.8308172e-06 -4.7317766e-06 -1.1023343e-05 -2.7653635 0 Loop time of 1.72831 on 1 procs for 710 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76507606581 -2.76536351843 -2.76536351843 Force two-norm initial, final = 0.0321928 2.59392e-08 Force max component initial, final = 0.0310966 1.52954e-08 Final line search alpha, max atom move = 0.5 7.6477e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6401 | 1.6401 | 1.6401 | 0.0 | 94.90 Neigh | 0.0026278 | 0.0026278 | 0.0026278 | 0.0 | 0.15 Comm | 0.020073 | 0.020073 | 0.020073 | 0.0 | 1.16 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.04 Other | | 0.06463 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 704210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704210 -2.7674719 -2.7674719 -7.7552639 -1.8670614 1.0399236 -22.438654 -2.7674719 0 704300 -2.7677418 -2.7677418 -0.78382621 -0.70604635 -0.93354882 -0.71188347 -2.7677418 0 704400 -2.7677628 -2.7677628 -0.1881973 -0.57870746 0.35918662 -0.34507105 -2.7677628 0 704500 -2.7677654 -2.7677654 -0.07734377 -0.018856899 -0.21880447 0.0056300573 -2.7677654 0 704600 -2.7677659 -2.7677659 -0.0034494225 0.024358203 -0.028250184 -0.0064562862 -2.7677659 0 704700 -2.7677659 -2.7677659 0.0039931155 -0.0021345126 0.018400558 -0.0042866991 -2.7677659 0 704758 -2.7677659 -2.7677659 -2.2904265e-05 -0.00014831966 7.0507525e-05 9.0993433e-06 -2.7677659 0 Loop time of 1.2421 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76747188757 -2.76776593974 -2.76776593974 Force two-norm initial, final = 0.0323623 3.07915e-07 Force max component initial, final = 0.0311129 2.05508e-07 Final line search alpha, max atom move = 1 2.05508e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1735 | 1.1735 | 1.1735 | 0.0 | 94.48 Neigh | 0.0028946 | 0.0028946 | 0.0028946 | 0.0 | 0.23 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 1.25 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.05 Other | | 0.04951 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 704758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704758 -2.7697879 -2.7697879 -7.3508591 -2.9650011 1.7587789 -20.846355 -2.7697879 0 704800 -2.7700315 -2.7700315 0.45974294 0.081420867 0.53417544 0.76363251 -2.7700315 0 704900 -2.7700433 -2.7700433 0.08695237 -0.37124699 0.41068342 0.22142068 -2.7700433 0 705000 -2.7700462 -2.7700462 0.024118948 -0.055270497 0.14609211 -0.018464768 -2.7700462 0 705100 -2.7700463 -2.7700463 0.016633444 -0.029043127 -0.042978321 0.12192178 -2.7700463 0 705200 -2.7700463 -2.7700463 0.0047527342 0.00064381838 -0.010712366 0.02432675 -2.7700463 0 705300 -2.7700463 -2.7700463 0.0092167171 0.013138068 0.0066963239 0.0078157592 -2.7700463 0 705400 -2.7700463 -2.7700463 -0.00016865697 0.0004861777 0.00024513949 -0.0012372881 -2.7700463 0 705470 -2.7700463 -2.7700463 1.3819237e-05 -0.00010846906 3.6890679e-05 0.00011303609 -2.7700463 0 Loop time of 1.66338 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 = -2.76978794947 -2.77004626908 -2.77004626908 Force two-norm initial, final = 0.0303379 2.48888e-07 Force max component initial, final = 0.0288873 1.56658e-07 Final line search alpha, max atom move = 0.5 7.83288e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5713 | 1.5713 | 1.5713 | 0.0 | 94.46 Neigh | 0.0040591 | 0.0040591 | 0.0040591 | 0.0 | 0.24 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 1.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.05 Other | | 0.06664 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 705470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705470 -2.7717787 -2.7717787 -6.4056285 -4.2823909 2.4252473 -17.359742 -2.7717787 0 705500 -2.7719435 -2.7719435 -1.8582204 -0.048181272 -4.026728 -1.4997519 -2.7719435 0 705600 -2.7719565 -2.7719565 -0.15897102 -0.25425178 -0.13816606 -0.084495227 -2.7719565 0 705700 -2.7719566 -2.7719566 -0.017374419 -0.016032435 -0.031517004 -0.0045738193 -2.7719566 0 705800 -2.7719566 -2.7719566 -0.011304149 -0.0040142981 -0.012753018 -0.01714513 -2.7719566 0 705864 -2.7719566 -2.7719566 0.00011492942 0.0001888091 -0.00011444505 0.0002704242 -2.7719566 0 Loop time of 0.965529 on 1 procs for 394 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77177873711 -2.77195658738 -2.77195658738 Force two-norm initial, final = 0.025879 8.67932e-07 Force max component initial, final = 0.0240418 3.74556e-07 Final line search alpha, max atom move = 1 3.74556e-07 Iterations, force evaluations = 394 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91289 | 0.91289 | 0.91289 | 0.0 | 94.55 Neigh | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.21 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 1.23 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.04 Other | | 0.0383 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705864 -2.7731414 -2.7731414 -4.2285662 -5.1289879 3.9556799 -11.512391 -2.7731414 0 705900 -2.7732152 -2.7732152 -0.93765238 -3.2958885 0.71408236 -0.23115105 -2.7732152 0 706000 -2.7732191 -2.7732191 -0.21308866 -0.15938705 -0.14615531 -0.33372362 -2.7732191 0 706100 -2.7732192 -2.7732192 -0.060379553 -0.054213885 -0.053547565 -0.07337721 -2.7732192 0 706200 -2.7732192 -2.7732192 -0.013099563 -0.01294921 -0.013268213 -0.013081268 -2.7732192 0 706300 -2.7732192 -2.7732192 -0.00031110158 -0.0005840404 0.00018511 -0.00053437432 -2.7732192 0 706400 -2.7732192 -2.7732192 -0.00011257463 -0.00028979972 3.799803e-06 -5.1723975e-05 -2.7732192 0 706482 -2.7732192 -2.7732192 0.00012561871 -2.7638412e-05 0.00032002063 8.4473911e-05 -2.7732192 0 Loop time of 2.13326 on 1 procs for 618 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77314138212 -2.77321920187 -2.77321920187 Force two-norm initial, final = 0.0188373 4.60261e-07 Force max component initial, final = 0.0159366 4.42788e-07 Final line search alpha, max atom move = 1 4.42788e-07 Iterations, force evaluations = 618 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9482 | 1.9482 | 1.9482 | 0.0 | 91.32 Neigh | 0.0039489 | 0.0039489 | 0.0039489 | 0.0 | 0.19 Comm | 0.049893 | 0.049893 | 0.049893 | 0.0 | 2.34 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.03 Other | | 0.1305 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 706482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706482 -2.7736832 -2.7736832 -1.6594853 -5.6499483 5.1072892 -4.4357967 -2.7736832 0 706500 -2.7736948 -2.7736948 -0.28012534 0.069961193 -0.63677309 -0.27356411 -2.7736948 0 706600 -2.7736962 -2.7736962 -0.085237726 -0.10181674 -0.030471663 -0.12342477 -2.7736962 0 706700 -2.7736962 -2.7736962 -0.00061646669 0.00040793402 -0.0018253669 -0.00043196715 -2.7736962 0 706800 -2.7736962 -2.7736962 -1.2858635e-06 -0.00010895271 9.1157702e-05 1.3937418e-05 -2.7736962 0 706837 -2.7736962 -2.7736962 -4.8494162e-09 1.2108441e-08 -7.0793513e-08 4.4136824e-08 -2.7736962 0 Loop time of 0.864284 on 1 procs for 355 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7736832317 -2.77369621822 -2.77369621822 Force two-norm initial, final = 0.0123238 7.14797e-09 Force max component initial, final = 0.0078191 1.60141e-09 Final line search alpha, max atom move = 0.5 8.00707e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80752 | 0.80752 | 0.80752 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095022 | 0.0095022 | 0.0095022 | 0.0 | 1.10 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.04 Other | | 0.04685 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706837 -2.7734583 -2.7734583 0.83915931 -5.5959877 5.8479132 2.2655524 -2.7734583 0 706900 -2.773463 -2.773463 -0.12905952 -0.15792757 -0.13461904 -0.094631948 -2.773463 0 707000 -2.7734631 -2.7734631 0.016532548 -0.013846958 0.024100349 0.039344252 -2.7734631 0 707100 -2.7734631 -2.7734631 0.0023148431 0.00057478754 0.01083315 -0.004463408 -2.7734631 0 707200 -2.7734631 -2.7734631 -0.0012589509 -0.0037326715 0.0011400504 -0.0011842316 -2.7734631 0 707300 -2.7734631 -2.7734631 -0.00014063818 -0.00022143049 -0.00081857154 0.0006180875 -2.7734631 0 707400 -2.7734631 -2.7734631 0.00020029085 -5.1689164e-05 -0.00021935415 0.00087191586 -2.7734631 0 707500 -2.7734631 -2.7734631 6.9489767e-05 1.6131367e-05 6.2887486e-05 0.00012945045 -2.7734631 0 707543 -2.7734631 -2.7734631 -5.7596121e-09 4.5349114e-08 -4.2319713e-08 -2.0308237e-08 -2.7734631 0 Loop time of 2.07293 on 1 procs for 706 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77345827856 -2.77346309627 -2.77346309627 Force two-norm initial, final = 0.0116657 7.5024e-09 Force max component initial, final = 0.00809216 1.47093e-09 Final line search alpha, max atom move = 0.5 7.35467e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9611 | 1.9611 | 1.9611 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.94 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.04 Other | | 0.09154 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 707543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707543 -2.7727181 -2.7727181 2.843576 -4.6315169 6.0052542 7.1569906 -2.7727181 0 707600 -2.7727449 -2.7727449 0.13421947 -0.36728102 0.1199722 0.64996723 -2.7727449 0 707700 -2.7727462 -2.7727462 -0.061541618 -0.055150317 -0.14669087 0.017216332 -2.7727462 0 707800 -2.7727462 -2.7727462 -0.0021224929 -0.010572538 -0.003154997 0.0073600561 -2.7727462 0 707900 -2.7727462 -2.7727462 -0.0037144146 -0.0031062201 -0.0035440046 -0.0044930191 -2.7727462 0 708000 -2.7727462 -2.7727462 9.1171732e-05 0.00012037807 0.00016178383 -8.6467006e-06 -2.7727462 0 708100 -2.7727462 -2.7727462 -3.5674778e-07 1.3806918e-05 3.1455617e-06 -1.8022723e-05 -2.7727462 0 708200 -2.7727462 -2.7727462 -4.9798209e-07 -3.5966607e-07 -1.0426609e-07 -1.0300141e-06 -2.7727462 0 708300 -2.7727462 -2.7727462 -2.1378772e-09 1.4013286e-07 -3.0826792e-08 -1.157197e-07 -2.7727462 0 708400 -2.7727462 -2.7727462 -2.0005701e-08 -3.4961156e-08 -7.7883542e-08 5.2827595e-08 -2.7727462 0 708500 -2.7727462 -2.7727462 3.3728841e-09 5.6120662e-09 7.909413e-09 -3.4028268e-09 -2.7727462 0 708503 -2.7727462 -2.7727462 3.9415376e-09 3.4950247e-09 1.6217564e-09 6.7078317e-09 -2.7727462 0 Loop time of 2.81094 on 1 procs for 960 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77271808568 -2.77274619969 -2.77274619969 Force two-norm initial, final = 0.0147077 1.07779e-11 Force max component initial, final = 0.00990411 9.28219e-12 Final line search alpha, max atom move = 1 9.28219e-12 Iterations, force evaluations = 960 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6633 | 2.6633 | 2.6633 | 0.0 | 94.75 Neigh | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.08 Comm | 0.029716 | 0.029716 | 0.029716 | 0.0 | 1.06 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.04 Other | | 0.1143 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 708503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708503 -2.7717428 -2.7717428 3.6066185 -4.3392149 5.6059978 9.5530724 -2.7717428 0 708600 -2.7717894 -2.7717894 -0.064544758 0.05145957 -0.22419503 -0.020898814 -2.7717894 0 708700 -2.7717901 -2.7717901 0.084654309 0.13084041 0.016320408 0.1068021 -2.7717901 0 708800 -2.7717901 -2.7717901 -0.0054092247 -0.0025582481 -0.016921343 0.0032519174 -2.7717901 0 708900 -2.7717901 -2.7717901 -0.0001861721 0.0023464119 0.0098766751 -0.012781603 -2.7717901 0 709000 -2.7717901 -2.7717901 -0.0010963841 0.0013266371 -0.0042061026 -0.00040968674 -2.7717901 0 709100 -2.7717901 -2.7717901 -0.00060215706 -0.0016078117 0.00026603715 -0.00046469659 -2.7717901 0 709200 -2.7717901 -2.7717901 -0.00011204634 0.00066264757 -0.00022541227 -0.00077337434 -2.7717901 0 709300 -2.7717901 -2.7717901 9.053239e-05 2.0884228e-05 6.299088e-05 0.00018772206 -2.7717901 0 709400 -2.7717901 -2.7717901 1.3920791e-05 -1.3420897e-05 2.2919223e-06 5.2891347e-05 -2.7717901 0 709423 -2.7717901 -2.7717901 -3.9914811e-05 -7.1523305e-05 -8.5772855e-05 3.7551726e-05 -2.7717901 0 Loop time of 2.4077 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77174282718 -2.77179012265 -2.77179012265 Force two-norm initial, final = 0.016892 1.63271e-07 Force max component initial, final = 0.0132221 1.18723e-07 Final line search alpha, max atom move = 1 1.18723e-07 Iterations, force evaluations = 920 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.278 | 2.278 | 2.278 | 0.0 | 94.62 Neigh | 0.0035949 | 0.0035949 | 0.0035949 | 0.0 | 0.15 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 1.20 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.04 Other | | 0.09589 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 709423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709423 -2.7707462 -2.7707462 3.7717221 -3.5002742 4.8448607 9.9705798 -2.7707462 0 709500 -2.7707954 -2.7707954 -0.3522731 -1.0912323 -0.11377378 0.14818675 -2.7707954 0 709600 -2.7707964 -2.7707964 -0.0058871253 -0.01921588 -0.012809269 0.014363773 -2.7707964 0 709700 -2.7707964 -2.7707964 0.0026957268 0.005926133 -0.0036818832 0.0058429306 -2.7707964 0 709800 -2.7707964 -2.7707964 -0.00066730613 -0.00050499533 -0.00033665109 -0.001160272 -2.7707964 0 709855 -2.7707964 -2.7707964 -0.00039589472 1.3983216e-05 -0.00075557415 -0.00044609321 -2.7707964 0 Loop time of 1.12069 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77074618007 -2.77079637616 -2.77079637616 Force two-norm initial, final = 0.0165611 1.23315e-06 Force max component initial, final = 0.0138029 1.04612e-06 Final line search alpha, max atom move = 1 1.04612e-06 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 94.59 Neigh | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.18 Comm | 0.013453 | 0.013453 | 0.013453 | 0.0 | 1.20 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.04 Other | | 0.04464 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709855 -2.7698586 -2.7698586 3.3999002 -2.6813908 3.9017071 8.9793841 -2.7698586 0 709900 -2.7698963 -2.7698963 0.3521029 0.6738543 -0.22832923 0.61078365 -2.7698963 0 710000 -2.7699004 -2.7699004 0.080482238 -0.13773257 -0.0058308499 0.38501013 -2.7699004 0 710100 -2.7699009 -2.7699009 -0.00072965217 -0.072158712 0.020158643 0.049811113 -2.7699009 0 710200 -2.7699009 -2.7699009 -0.010709406 -0.009817969 -0.0288227 0.00651245 -2.7699009 0 710300 -2.7699009 -2.7699009 -0.020332637 -0.036014908 -0.0071149914 -0.01786801 -2.7699009 0 710400 -2.7699009 -2.7699009 -0.0014792285 0.00068661343 -0.0040130334 -0.0011112656 -2.7699009 0 710500 -2.7699009 -2.7699009 -3.880461e-05 -1.0456133e-05 0.00044606277 -0.00055202047 -2.7699009 0 710557 -2.7699009 -2.7699009 -0.00026783073 -0.00010148784 -0.00040927442 -0.00029272994 -2.7699009 0 Loop time of 1.83151 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76985863515 -2.7699008752 -2.7699008752 Force two-norm initial, final = 0.0144833 8.6585e-07 Force max component initial, final = 0.0124335 5.66822e-07 Final line search alpha, max atom move = 1 5.66822e-07 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.733 | 1.733 | 1.733 | 0.0 | 94.62 Neigh | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.13 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 1.20 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.04 Other | | 0.07316 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710557 -2.7691593 -2.7691593 2.6920246 -1.9001036 2.8825018 7.0936755 -2.7691593 0 710600 -2.7691837 -2.7691837 0.36511843 0.29687049 0.19715166 0.60133314 -2.7691837 0 710700 -2.7691846 -2.7691846 0.0039185614 0.00053154451 0.002673697 0.0085504426 -2.7691846 0 710800 -2.7691846 -2.7691846 0.0014951349 0.0024686569 -0.00043719665 0.0024539445 -2.7691846 0 710900 -2.7691846 -2.7691846 0.00024478159 0.00020646787 0.00027629077 0.00025158613 -2.7691846 0 710910 -2.7691846 -2.7691846 4.8656898e-06 -3.3543434e-05 4.705375e-05 1.0867533e-06 -2.7691846 0 Loop time of 0.927266 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76915932575 -2.76918456288 -2.76918456288 Force two-norm initial, final = 0.0112649 9.07691e-08 Force max component initial, final = 0.00982478 6.51785e-08 Final line search alpha, max atom move = 0.5 3.25893e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87607 | 0.87607 | 0.87607 | 0.0 | 94.48 Neigh | 0.00247 | 0.00247 | 0.00247 | 0.0 | 0.27 Comm | 0.011304 | 0.011304 | 0.011304 | 0.0 | 1.22 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.03695 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710910 -2.768679 -2.768679 1.6514082 -1.4852164 1.6893181 4.7501229 -2.768679 0 711000 -2.7686903 -2.7686903 0.024122191 0.012804199 0.057890403 0.0016719711 -2.7686903 0 711100 -2.7686903 -2.7686903 0.014171947 0.0043868833 0.019705843 0.018423116 -2.7686903 0 711200 -2.7686903 -2.7686903 -0.0010130343 -0.00068065899 -0.0054751899 0.0031167461 -2.7686903 0 711300 -2.7686903 -2.7686903 7.1190141e-05 -0.000286573 0.00028187825 0.00021826517 -2.7686903 0 711400 -2.7686903 -2.7686903 4.6036106e-05 9.1066583e-05 6.1452796e-05 -1.4411062e-05 -2.7686903 0 711406 -2.7686903 -2.7686903 -3.0949371e-05 -5.314955e-05 4.9129412e-07 -4.0189859e-05 -2.7686903 0 Loop time of 1.39422 on 1 procs for 496 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76867898576 -2.76869034328 -2.76869034328 Force two-norm initial, final = 0.00750468 9.28971e-08 Force max component initial, final = 0.00658007 7.36361e-08 Final line search alpha, max atom move = 1 7.36361e-08 Iterations, force evaluations = 496 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3145 | 1.3145 | 1.3145 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 1.10 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.04 Other | | 0.06366 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711406 -2.7684345 -2.7684345 0.71896711 -0.81211975 0.69825451 2.2707666 -2.7684345 0 711500 -2.768437 -2.768437 0.0085317284 0.025097714 0.021322842 -0.020825371 -2.768437 0 711600 -2.7684371 -2.7684371 0.0014115158 0.0008771958 -0.0010232763 0.0043806278 -2.7684371 0 711700 -2.7684371 -2.7684371 0.0017554322 0.00058758706 0.0021082271 0.0025704826 -2.7684371 0 711800 -2.7684371 -2.7684371 -2.0712827e-05 -0.00038259247 -1.4090775e-05 0.00033454477 -2.7684371 0 711881 -2.7684371 -2.7684371 6.3740785e-05 6.0364101e-05 0.00014109509 -1.0236835e-05 -2.7684371 0 Loop time of 1.22003 on 1 procs for 475 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76843446983 -2.76843706289 -2.76843706289 Force two-norm initial, final = 0.00358274 2.56481e-07 Force max component initial, final = 0.0031459 1.9548e-07 Final line search alpha, max atom move = 0.5 9.77401e-08 Iterations, force evaluations = 475 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012555 | 0.012555 | 0.012555 | 0.0 | 1.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.04 Other | | 0.05925 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 711881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711881 -2.7684345 -2.7684345 -0.053410866 0.079681385 -0.048068487 -0.1918455 -2.7684345 0 711900 -2.7684345 -2.7684345 0.0021258376 0.0074027087 0.0047120233 -0.0057372192 -2.7684345 0 712000 -2.7684345 -2.7684345 1.9662425e-05 -0.00060118615 -0.00046178412 0.0011219575 -2.7684345 0 712100 -2.7684345 -2.7684345 -0.00084106687 -0.00023736352 -4.4996337e-05 -0.0022408408 -2.7684345 0 712138 -2.7684345 -2.7684345 -0.00039698338 -0.00031963401 -0.0004180777 -0.00045323842 -2.7684345 0 Loop time of 0.6232 on 1 procs for 257 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76843447305 -2.76843449838 -2.76843449838 Force two-norm initial, final = 0.000308911 9.66071e-07 Force max component initial, final = 0.000265794 6.27943e-07 Final line search alpha, max atom move = 1 6.27943e-07 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59383 | 0.59383 | 0.59383 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006902 | 0.006902 | 0.006902 | 0.0 | 1.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.04 Other | | 0.02216 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712138 -2.7686793 -2.7686793 -0.80238051 0.95294157 -0.77339247 -2.5866906 -2.7686793 0 712200 -2.7686833 -2.7686833 0.22143119 0.26563953 0.14656347 0.25209057 -2.7686833 0 712300 -2.7686835 -2.7686835 0.023936027 0.026331506 0.018260021 0.027216553 -2.7686835 0 712400 -2.7686835 -2.7686835 0.0070317994 0.0085264483 0.0058298265 0.0067391233 -2.7686835 0 712500 -2.7686835 -2.7686835 0.00050983705 0.0014183702 0.00055625996 -0.000445119 -2.7686835 0 712600 -2.7686835 -2.7686835 0.00012900379 -5.4431447e-05 0.00044539252 -3.9497015e-06 -2.7686835 0 712700 -2.7686835 -2.7686835 0.00015046802 -0.00023301097 9.8680262e-05 0.00058573478 -2.7686835 0 712800 -2.7686835 -2.7686835 8.2348568e-05 0.0002340294 -0.00023514448 0.00024816078 -2.7686835 0 712845 -2.7686835 -2.7686835 -2.7662534e-07 -3.3154417e-06 3.436759e-06 -9.5119331e-07 -2.7686835 0 Loop time of 1.49256 on 1 procs for 707 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 = -2.76867926558 -2.76868350687 -2.76868350687 Force two-norm initial, final = 0.00409369 5.4622e-08 Force max component initial, final = 0.00358373 1.13619e-08 Final line search alpha, max atom move = 0.5 5.68097e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4145 | 1.4145 | 1.4145 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 1.23 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.05 Other | | 0.0588 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712845 -2.7691721 -2.7691721 -1.3274359 1.9828352 -1.5344305 -4.4307126 -2.7691721 0 712900 -2.7691838 -2.7691838 -0.078136307 0.012723732 -0.1707415 -0.076391155 -2.7691838 0 713000 -2.7691839 -2.7691839 -0.0078804389 -0.0053971572 -0.0094962164 -0.0087479433 -2.7691839 0 713100 -2.7691839 -2.7691839 0.0026054396 -0.0048818416 0.0028396123 0.0098585482 -2.7691839 0 713200 -2.7691839 -2.7691839 -6.7781469e-05 9.0819846e-05 -0.00024424964 -4.9914615e-05 -2.7691839 0 713300 -2.7691839 -2.7691839 -6.7941802e-06 1.0669381e-05 -1.4074657e-05 -1.6977264e-05 -2.7691839 0 713362 -2.7691839 -2.7691839 -1.2329073e-06 8.717433e-07 2.2215602e-06 -6.7920254e-06 -2.7691839 0 Loop time of 1.07311 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 = -2.76917205256 -2.76918390641 -2.76918390641 Force two-norm initial, final = 0.00729233 1.02046e-08 Force max component initial, final = 0.00613806 9.40969e-09 Final line search alpha, max atom move = 1 9.40969e-09 Iterations, force evaluations = 517 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 94.54 Neigh | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.08 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 1.28 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.05 Other | | 0.04343 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713362 -2.7698808 -2.7698808 -2.254989 2.3388237 -2.6309691 -6.4728215 -2.7698808 0 713400 -2.7699049 -2.7699049 -0.5690866 -0.11790913 -1.6159872 0.026636486 -2.7699049 0 713500 -2.7699057 -2.7699057 -0.053618007 -0.061683678 -0.031207587 -0.067962755 -2.7699057 0 713600 -2.7699057 -2.7699057 -0.010163056 -0.013478173 -0.010062207 -0.0069487874 -2.7699057 0 713700 -2.7699057 -2.7699057 -0.00021302811 -6.3549264e-05 -0.00038041838 -0.00019511669 -2.7699057 0 713715 -2.7699057 -2.7699057 2.9142294e-06 -1.2471719e-05 1.8777893e-05 2.4365141e-06 -2.7699057 0 Loop time of 0.733913 on 1 procs for 353 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 = -2.76988080806 -2.76990568571 -2.76990568571 Force two-norm initial, final = 0.0105434 5.43243e-08 Force max component initial, final = 0.00896625 2.60085e-08 Final line search alpha, max atom move = 0.5 1.30042e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69248 | 0.69248 | 0.69248 | 0.0 | 94.36 Neigh | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 0.27 Comm | 0.0094883 | 0.0094883 | 0.0094883 | 0.0 | 1.29 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.05 Other | | 0.02953 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713715 -2.7707664 -2.7707664 -3.5283745 2.3934345 -4.0693707 -8.9091872 -2.7707664 0 713800 -2.7708073 -2.7708073 -0.20245822 -0.33962703 -0.25323523 -0.014512408 -2.7708073 0 713900 -2.7708087 -2.7708087 0.073880634 0.13762292 0.061328256 0.022690724 -2.7708087 0 714000 -2.7708087 -2.7708087 -0.023847705 -0.032083679 -0.037000748 -0.0024586871 -2.7708087 0 714100 -2.7708087 -2.7708087 0.013966698 0.015089989 -0.011277143 0.038087249 -2.7708087 0 714200 -2.7708087 -2.7708087 0.0006786776 0.0019863391 0.00063811835 -0.00058842468 -2.7708087 0 714300 -2.7708087 -2.7708087 -0.00015189151 -0.0001520111 -0.00015388065 -0.00014978279 -2.7708087 0 714400 -2.7708087 -2.7708087 6.8724554e-06 -1.1178744e-06 6.0350246e-06 1.5700216e-05 -2.7708087 0 714436 -2.7708087 -2.7708087 1.6406453e-08 -4.3849466e-07 6.0507504e-06 -5.5630363e-06 -2.7708087 0 Loop time of 1.62202 on 1 procs for 721 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77076643339 -2.77080871741 -2.77080871741 Force two-norm initial, final = 0.0143529 1.21952e-08 Force max component initial, final = 0.0123392 8.37895e-09 Final line search alpha, max atom move = 0.5 4.18947e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.539 | 1.539 | 1.539 | 0.0 | 94.88 Neigh | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.07 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 1.20 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.06162 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 714436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714436 -2.7717498 -2.7717498 -3.784199 2.6951813 -4.4674333 -9.5803449 -2.7717498 0 714500 -2.7717963 -2.7717963 0.22481401 -0.84212946 0.56144302 0.95512847 -2.7717963 0 714600 -2.7717991 -2.7717991 -0.33244612 -0.38987814 -0.21047973 -0.39698049 -2.7717991 0 714700 -2.7717995 -2.7717995 0.030932115 0.083755959 0.013218235 -0.0041778496 -2.7717995 0 714800 -2.7717995 -2.7717995 0.00087108499 -0.0072658585 0.0058773353 0.0040017782 -2.7717995 0 714900 -2.7717995 -2.7717995 0.027761106 0.022704771 0.017939501 0.042639046 -2.7717995 0 715000 -2.7717995 -2.7717995 -0.003268485 0.0063058437 0.0039164771 -0.020027776 -2.7717995 0 715100 -2.7717995 -2.7717995 -0.0013279654 -0.0031468191 -0.0021721904 0.0013351134 -2.7717995 0 715200 -2.7717995 -2.7717995 -0.00015956406 -0.00057682483 -0.00014305161 0.00024118426 -2.7717995 0 715203 -2.7717995 -2.7717995 -6.0188575e-05 6.0095213e-05 -6.7727419e-05 -0.00017293352 -2.7717995 0 Loop time of 1.6264 on 1 procs for 767 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 = -2.77174977317 -2.77179954009 -2.77179954009 Force two-norm initial, final = 0.0155274 3.95748e-07 Force max component initial, final = 0.0132657 2.39468e-07 Final line search alpha, max atom move = 0.5 1.19734e-07 Iterations, force evaluations = 767 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 94.53 Neigh | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.10 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 1.30 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.06532 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715203 -2.7726802 -2.7726802 -3.1822979 4.0730995 -5.1513947 -8.4685984 -2.7726802 0 715300 -2.7727219 -2.7727219 -0.27380971 -0.19047405 -0.21991894 -0.41103613 -2.7727219 0 715400 -2.772722 -2.772722 0.0031583896 -0.0039799538 0.014034158 -0.00057903509 -2.772722 0 715500 -2.772722 -2.772722 0.00029263027 0.00012509801 -9.1421192e-05 0.00084421401 -2.772722 0 715569 -2.772722 -2.772722 -3.168247e-05 -7.1395948e-05 3.8741111e-05 -6.2392573e-05 -2.772722 0 Loop time of 0.796583 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77268021519 -2.77272200381 -2.77272200381 Force two-norm initial, final = 0.0152032 1.9064e-07 Force max component initial, final = 0.0117234 9.87949e-08 Final line search alpha, max atom move = 1 9.87949e-08 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75164 | 0.75164 | 0.75164 | 0.0 | 94.36 Neigh | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.24 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 1.28 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.05 Other | | 0.0324 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715569 -2.7733389 -2.7733389 -2.3901655 4.3891578 -5.5820653 -5.977589 -2.7733389 0 715600 -2.773359 -2.773359 0.071480921 1.1648727 -0.29036406 -0.66006586 -2.773359 0 715700 -2.7733605 -2.7733605 -0.03282049 0.12857752 -0.067500353 -0.15953864 -2.7733605 0 715800 -2.7733606 -2.7733606 -0.0021887887 0.0042740461 -0.0031248095 -0.0077156027 -2.7733606 0 715900 -2.7733606 -2.7733606 -0.0032589957 0.0029518919 -0.0036742054 -0.0090546734 -2.7733606 0 716000 -2.7733606 -2.7733606 5.8431319e-05 0.00038586759 -0.00010788358 -0.00010269006 -2.7733606 0 716008 -2.7733606 -2.7733606 0.00014435002 0.00013591845 0.00020418528 9.2946343e-05 -2.7733606 0 Loop time of 0.99118 on 1 procs for 439 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 = -2.77333887952 -2.77336061039 -2.77336061039 Force two-norm initial, final = 0.0130624 3.70079e-07 Force max component initial, final = 0.0082733 2.8262e-07 Final line search alpha, max atom move = 1 2.8262e-07 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93652 | 0.93652 | 0.93652 | 0.0 | 94.49 Neigh | 0.0023599 | 0.0023599 | 0.0023599 | 0.0 | 0.24 Comm | 0.012455 | 0.012455 | 0.012455 | 0.0 | 1.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.04 Other | | 0.0393 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 716008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716008 -2.7734639 -2.7734639 -0.17993926 5.6586833 -5.2676125 -0.9308886 -2.7734639 0 716100 -2.7734663 -2.7734663 -0.0066885026 -0.0076784263 -0.0050784196 -0.007308662 -2.7734663 0 716200 -2.7734663 -2.7734663 -0.0035849679 -0.0052324211 0.0036665565 -0.0091890392 -2.7734663 0 716300 -2.7734663 -2.7734663 1.7222563e-05 5.5937777e-05 -1.4050756e-06 -2.8650116e-06 -2.7734663 0 716356 -2.7734663 -2.7734663 -1.1127393e-05 -5.320714e-06 -4.1283253e-06 -2.3933141e-05 -2.7734663 0 Loop time of 0.698216 on 1 procs for 348 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77346385161 -2.77346628284 -2.77346628284 Force two-norm initial, final = 0.0107822 3.44888e-08 Force max component initial, final = 0.00783076 3.31205e-08 Final line search alpha, max atom move = 1 3.31205e-08 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66102 | 0.66102 | 0.66102 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089545 | 0.0089545 | 0.0089545 | 0.0 | 1.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.05 Other | | 0.02787 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 716356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716356 -2.7728126 -2.7728126 2.3250733 5.9107811 -5.1652556 6.2296944 -2.7728126 0 716400 -2.7728335 -2.7728335 -0.76720602 -0.68087826 -1.1549808 -0.46575895 -2.7728335 0 716500 -2.7728347 -2.7728347 -0.1018288 -0.042695332 -0.17323792 -0.089553149 -2.7728347 0 716600 -2.7728347 -2.7728347 -0.016924153 -0.0038588337 -0.027213998 -0.019699627 -2.7728347 0 716700 -2.7728347 -2.7728347 -0.0071665443 -0.0025046217 -0.0092406897 -0.0097543217 -2.7728347 0 716767 -2.7728347 -2.7728347 -0.00013137051 -0.00018959977 -0.00019322278 -1.128898e-05 -2.7728347 0 Loop time of 0.88149 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77281255134 -2.77283469676 -2.77283469676 Force two-norm initial, final = 0.0140873 5.14806e-07 Force max component initial, final = 0.00862085 2.67493e-07 Final line search alpha, max atom move = 1 2.67493e-07 Iterations, force evaluations = 411 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83351 | 0.83351 | 0.83351 | 0.0 | 94.56 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.11 Comm | 0.011082 | 0.011082 | 0.011082 | 0.0 | 1.26 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.05 Other | | 0.03547 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716767 -2.771327 -2.771327 5.3355545 5.7019583 -4.2330179 14.537723 -2.771327 0 716800 -2.7714266 -2.7714266 0.85040486 0.09961118 0.12732311 2.3242803 -2.7714266 0 716900 -2.7714318 -2.7714318 -0.40580475 -0.21329659 -0.16091578 -0.84320189 -2.7714318 0 717000 -2.7714325 -2.7714325 0.12844723 0.093359658 0.070160559 0.22182148 -2.7714325 0 717100 -2.7714326 -2.7714326 -0.054227187 -0.047162516 -0.041234063 -0.074284983 -2.7714326 0 717200 -2.7714326 -2.7714326 0.002572465 -0.0043078397 0.01388409 -0.001858855 -2.7714326 0 717300 -2.7714326 -2.7714326 7.4184773e-06 2.8782743e-05 -5.4313895e-06 -1.0959216e-06 -2.7714326 0 717400 -2.7714326 -2.7714326 1.9721625e-06 3.5242317e-06 -1.9572279e-07 2.5879787e-06 -2.7714326 0 717472 -2.7714326 -2.7714326 2.5262769e-09 2.2971082e-08 -3.7685109e-08 2.2292858e-08 -2.7714326 0 Loop time of 1.54252 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 = -2.77132704119 -2.77143257942 -2.77143257942 Force two-norm initial, final = 0.0231206 7.71742e-11 Force max component initial, final = 0.0201205 5.21835e-11 Final line search alpha, max atom move = 0.5 2.60917e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 94.47 Neigh | 0.002331 | 0.002331 | 0.002331 | 0.0 | 0.15 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 1.26 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.06256 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717472 -2.7692107 -2.7692107 8.422993 5.5720035 -2.7621042 22.45908 -2.7692107 0 717500 -2.769426 -2.769426 0.66297848 3.2248352 -0.31704322 -0.91885649 -2.769426 0 717600 -2.7694388 -2.7694388 -0.24758098 -0.57698963 -0.05238935 -0.11336396 -2.7694388 0 717700 -2.7694401 -2.7694401 0.0032035208 -0.12405296 0.017850704 0.11581282 -2.7694401 0 717800 -2.7694404 -2.7694404 0.0031342211 -0.086474948 -0.053705449 0.14958306 -2.7694404 0 717900 -2.7694405 -2.7694405 -0.0045335297 -0.0042167272 -0.0039623452 -0.0054215168 -2.7694405 0 718000 -2.7694405 -2.7694405 -0.0024756967 -0.0043528647 -0.0022758831 -0.00079834229 -2.7694405 0 718100 -2.7694405 -2.7694405 -1.5834485e-05 -3.3115016e-05 -2.7210934e-05 1.2822495e-05 -2.7694405 0 718183 -2.7694405 -2.7694405 -2.2472617e-07 4.089417e-08 8.8451989e-07 -1.5995926e-06 -2.7694405 0 Loop time of 1.54289 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 = -2.76921071654 -2.76944045438 -2.76944045438 Force two-norm initial, final = 0.0334065 4.45569e-09 Force max component initial, final = 0.0310934 2.21433e-09 Final line search alpha, max atom move = 0.5 1.10716e-09 Iterations, force evaluations = 711 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 94.46 Neigh | 0.002743 | 0.002743 | 0.002743 | 0.0 | 0.18 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 1.27 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.06227 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 718183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718183 -2.7668208 -2.7668208 9.7532234 3.6985168 -1.630247 27.1914 -2.7668208 0 718200 -2.7671045 -2.7671045 -0.63997231 -0.88341526 -0.64220429 -0.39429737 -2.7671045 0 718300 -2.767139 -2.767139 0.87234669 0.38992368 0.76556026 1.4615561 -2.767139 0 718400 -2.7671411 -2.7671411 0.08245276 0.022356454 0.024950684 0.20005114 -2.7671411 0 718500 -2.7671414 -2.7671414 0.061720125 0.013833879 -0.046850565 0.21817706 -2.7671414 0 718600 -2.7671415 -2.7671415 0.0070883863 0.012680855 -0.004303255 0.012887559 -2.7671415 0 718700 -2.7671415 -2.7671415 0.003254269 0.00024763087 0.0074567557 0.0020584204 -2.7671415 0 718800 -2.7671415 -2.7671415 -0.0016022296 -0.0018517687 -0.00032077514 -0.0026341449 -2.7671415 0 718894 -2.7671415 -2.7671415 3.5182373e-08 4.1834621e-08 -1.5794382e-07 2.2165632e-07 -2.7671415 0 Loop time of 1.53897 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 = -2.7668208086 -2.76714152604 -2.76714152604 Force two-norm initial, final = 0.0394645 1.3848e-08 Force max component initial, final = 0.0376635 2.59126e-09 Final line search alpha, max atom move = 0.5 1.29563e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 94.43 Neigh | 0.0028412 | 0.0028412 | 0.0028412 | 0.0 | 0.18 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 1.29 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.05 Other | | 0.06217 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 718894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718894 -2.7644245 -2.7644245 9.5070474 1.7474088 -1.3986651 28.172399 -2.7644245 0 718900 -2.7646586 -2.7646586 -1.223834 0.70561452 -0.41000078 -3.9671157 -2.7646586 0 719000 -2.7647711 -2.7647711 0.062707511 0.095649419 0.20887698 -0.11640386 -2.7647711 0 719100 -2.7647712 -2.7647712 0.00042632769 0.0071352699 -0.0043295428 -0.001526744 -2.7647712 0 719200 -2.7647712 -2.7647712 0.00016314262 -2.7496807e-05 0.00025048692 0.00026643776 -2.7647712 0 719238 -2.7647712 -2.7647712 -4.4348715e-05 -1.0148768e-05 -0.00016022863 3.7331252e-05 -2.7647712 0 Loop time of 0.744237 on 1 procs for 344 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 = -2.76442454608 -2.7647712288 -2.7647712288 Force two-norm initial, final = 0.040642 2.32266e-07 Force max component initial, final = 0.0390452 2.22199e-07 Final line search alpha, max atom move = 1 2.22199e-07 Iterations, force evaluations = 344 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70222 | 0.70222 | 0.70222 | 0.0 | 94.35 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.29 Comm | 0.0095913 | 0.0095913 | 0.0095913 | 0.0 | 1.29 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.05 Other | | 0.02989 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 719238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719238 -2.7621838 -2.7621838 9.3706405 0.39281426 -0.57937834 28.298486 -2.7621838 0 719300 -2.7625124 -2.7625124 -0.036344646 0.068219905 0.13388835 -0.3111422 -2.7625124 0 719400 -2.7625167 -2.7625167 0.005373594 -0.096070959 0.16037953 -0.04818779 -2.7625167 0 719500 -2.7625168 -2.7625168 0.012173162 0.030206935 0.00058919662 0.0057233537 -2.7625168 0 719600 -2.7625168 -2.7625168 0.0042678971 0.0042706919 0.0075000343 0.0010329651 -2.7625168 0 719700 -2.7625168 -2.7625168 -0.00025527448 0.00077418249 -0.00061192843 -0.00092807751 -2.7625168 0 719735 -2.7625168 -2.7625168 -4.0911589e-05 0.00034971361 -0.00018997929 -0.00028246909 -2.7625168 0 Loop time of 1.08492 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 = -2.76218376208 -2.76251680114 -2.76251680114 Force two-norm initial, final = 0.0406557 8.25863e-07 Force max component initial, final = 0.0392443 4.85347e-07 Final line search alpha, max atom move = 1 4.85347e-07 Iterations, force evaluations = 497 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 94.36 Neigh | 0.002907 | 0.002907 | 0.002907 | 0.0 | 0.27 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 1.27 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.04 Other | | 0.04396 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719735 -2.7601887 -2.7601887 8.5869433 0.19639607 -0.60854316 26.172977 -2.7601887 0 719800 -2.7604713 -2.7604713 -0.60370955 -0.85568719 -0.52656946 -0.42887201 -2.7604713 0 719900 -2.7604779 -2.7604779 0.17728228 0.41305333 0.37489946 -0.25610594 -2.7604779 0 720000 -2.76048 -2.76048 0.045298977 0.019406324 0.17616542 -0.059674813 -2.76048 0 720100 -2.7604804 -2.7604804 -0.12352154 -0.0090246065 -0.23701606 -0.12452395 -2.7604804 0 720200 -2.7604805 -2.7604805 -0.00081285725 0.0003024473 -0.0021362264 -0.00060479265 -2.7604805 0 720300 -2.7604805 -2.7604805 -0.0012362564 -0.00044247883 -0.0041218399 0.00085554963 -2.7604805 0 720400 -2.7604805 -2.7604805 -1.0334335e-05 -2.9024044e-05 -1.4815662e-05 1.2836701e-05 -2.7604805 0 720445 -2.7604805 -2.7604805 -1.4891499e-08 -5.9945746e-08 -2.2899959e-08 3.817121e-08 -2.7604805 0 Loop time of 1.51374 on 1 procs for 710 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 = -2.76018869709 -2.76048049514 -2.76048049514 Force two-norm initial, final = 0.0376166 8.81285e-10 Force max component initial, final = 0.036319 2.18045e-10 Final line search alpha, max atom move = 0.5 1.09023e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 94.54 Neigh | 0.0029304 | 0.0029304 | 0.0029304 | 0.0 | 0.19 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 1.25 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.05 Other | | 0.05994 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 720445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720445 -2.7584566 -2.7584566 7.4062759 -0.89757688 -0.3622813 23.478686 -2.7584566 0 720500 -2.7586784 -2.7586784 -0.26637262 0.61509054 -1.0892141 -0.32499426 -2.7586784 0 720600 -2.7586868 -2.7586868 0.18019047 0.11443826 -0.23495083 0.66108397 -2.7586868 0 720700 -2.7586873 -2.7586873 -0.09128333 -0.11933271 -0.14957597 -0.0049413089 -2.7586873 0 720800 -2.7586874 -2.7586874 -0.0065963797 -0.043975022 0.021371855 0.0028140279 -2.7586874 0 720900 -2.7586874 -2.7586874 -0.0045461005 -0.011704299 -0.014997417 0.013063415 -2.7586874 0 721000 -2.7586874 -2.7586874 9.8934886e-05 0.00051327227 5.0224803e-05 -0.00026669241 -2.7586874 0 721100 -2.7586874 -2.7586874 1.1353261e-05 8.2797347e-06 2.1187094e-05 4.5929544e-06 -2.7586874 0 721101 -2.7586874 -2.7586874 -3.4822203e-06 5.2718392e-07 2.7009946e-06 -1.3674839e-05 -2.7586874 0 Loop time of 1.51698 on 1 procs for 656 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75845656167 -2.75868741538 -2.75868741538 Force two-norm initial, final = 0.0337507 1.94478e-08 Force max component initial, final = 0.0326003 1.8987e-08 Final line search alpha, max atom move = 1 1.8987e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 95.02 Neigh | 0.0025487 | 0.0025487 | 0.0025487 | 0.0 | 0.17 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 1.15 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.04 Other | | 0.05474 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721101 -2.7586197 -2.7586197 0.26403715 0.06206224 -0.1002599 0.83030911 -2.7586197 0 721200 -2.75862 -2.75862 -0.0050896777 -0.06954715 0.033570708 0.020707408 -2.75862 0 721300 -2.75862 -2.75862 -0.003344929 -0.0064663949 -0.0011822826 -0.0023861097 -2.75862 0 721400 -2.75862 -2.75862 -0.0011077801 -0.0013641981 -0.00027177376 -0.0016873684 -2.75862 0 721500 -2.75862 -2.75862 -3.1108953e-07 -6.8810174e-05 0.00011182182 -4.3944909e-05 -2.75862 0 721559 -2.75862 -2.75862 0.00012567251 9.0107551e-05 0.0001808364 0.00010607357 -2.75862 0 Loop time of 1.09147 on 1 procs for 458 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75861968658 -2.75862001013 -2.75862001013 Force two-norm initial, final = 0.00120229 3.31353e-07 Force max component initial, final = 0.00115351 2.51234e-07 Final line search alpha, max atom move = 1 2.51234e-07 Iterations, force evaluations = 458 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012288 | 0.012288 | 0.012288 | 0.0 | 1.13 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.04 Other | | 0.03976 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 721559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721559 -2.7568968 -2.7568968 6.7192506 -0.84680318 -0.085835568 21.09039 -2.7568968 0 721600 -2.7570742 -2.7570742 -0.085348231 -0.045135311 -0.076714116 -0.13419527 -2.7570742 0 721700 -2.7570796 -2.7570796 -0.019047343 0.021642885 -0.020308906 -0.058476006 -2.7570796 0 721800 -2.7570797 -2.7570797 -0.00022321752 0.0014749112 -0.00037266779 -0.001771896 -2.7570797 0 721900 -2.7570797 -2.7570797 -5.3603004e-05 -1.8086373e-05 5.9826569e-05 -0.00020254921 -2.7570797 0 721914 -2.7570797 -2.7570797 2.4958007e-08 2.5427651e-06 -1.5095445e-06 -9.5834655e-07 -2.7570797 0 Loop time of 0.800927 on 1 procs for 355 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75689683061 -2.75707966458 -2.75707966458 Force two-norm initial, final = 0.0302743 3.68667e-08 Force max component initial, final = 0.0293005 9.33216e-09 Final line search alpha, max atom move = 0.5 4.66608e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74223 | 0.74223 | 0.74223 | 0.0 | 92.67 Neigh | 0.0033319 | 0.0033319 | 0.0033319 | 0.0 | 0.42 Comm | 0.0095916 | 0.0095916 | 0.0095916 | 0.0 | 1.20 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.04 Other | | 0.04534 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 721914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721914 -2.7556494 -2.7556494 5.6572409 -0.98055479 -0.022411448 17.974689 -2.7556494 0 722000 -2.7557783 -2.7557783 0.59655231 0.50087593 0.45190876 0.83687223 -2.7557783 0 722100 -2.7557829 -2.7557829 0.080649726 0.20227725 0.1853785 -0.14570658 -2.7557829 0 722200 -2.7557833 -2.7557833 -0.026736321 0.0056022123 -0.022505414 -0.06330576 -2.7557833 0 722300 -2.7557833 -2.7557833 0.010355321 0.01227598 0.026918007 -0.0081280235 -2.7557833 0 722400 -2.7557833 -2.7557833 -0.0043352501 0.0024830967 -0.00067716431 -0.014811682 -2.7557833 0 722500 -2.7557833 -2.7557833 -0.00032802603 -0.00035736314 -0.00098002188 0.00035330694 -2.7557833 0 722600 -2.7557833 -2.7557833 2.9999583e-05 -2.7700373e-06 3.6198111e-05 5.6570677e-05 -2.7557833 0 722619 -2.7557833 -2.7557833 -4.3367912e-07 4.8399437e-07 5.1782269e-06 -6.9632587e-06 -2.7557833 0 Loop time of 1.48614 on 1 procs for 705 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 = -2.75564940567 -2.755783323 -2.755783323 Force two-norm initial, final = 0.025811 1.27309e-08 Force max component initial, final = 0.0249846 9.67882e-09 Final line search alpha, max atom move = 0.5 4.83941e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4045 | 1.4045 | 1.4045 | 0.0 | 94.51 Neigh | 0.002779 | 0.002779 | 0.002779 | 0.0 | 0.19 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 1.27 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.05911 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 722619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722619 -2.7546266 -2.7546266 4.6369079 -0.97859008 0.0078279725 14.881486 -2.7546266 0 722700 -2.7547186 -2.7547186 -0.10559486 -0.078243191 -0.13877318 -0.099768212 -2.7547186 0 722800 -2.7547192 -2.7547192 -0.11129982 -0.015704 -0.17812137 -0.14007409 -2.7547192 0 722900 -2.7547194 -2.7547194 -0.019092894 -0.012451094 -0.047374087 0.002546499 -2.7547194 0 723000 -2.7547194 -2.7547194 0.010052074 0.0035801009 0.0056990666 0.020877054 -2.7547194 0 723100 -2.7547194 -2.7547194 0.0023653772 -0.0049325398 0.0028077077 0.0092209638 -2.7547194 0 723200 -2.7547194 -2.7547194 0.00030235185 0.00013640697 0.00012347444 0.00064717415 -2.7547194 0 723300 -2.7547194 -2.7547194 4.3948638e-05 1.9176456e-05 1.9760354e-05 9.2909105e-05 -2.7547194 0 723307 -2.7547194 -2.7547194 -2.5932824e-05 -4.0203221e-05 5.2601249e-06 -4.2855377e-05 -2.7547194 0 Loop time of 1.52506 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 = -2.75462655921 -2.75471939654 -2.75471939654 Force two-norm initial, final = 0.0213782 8.97348e-08 Force max component initial, final = 0.0206942 5.95949e-08 Final line search alpha, max atom move = 1 5.95949e-08 Iterations, force evaluations = 688 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4417 | 1.4417 | 1.4417 | 0.0 | 94.54 Neigh | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 0.15 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 1.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.06107 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 723307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723307 -2.7538144 -2.7538144 3.6714329 -0.88218545 0.018523727 11.877961 -2.7538144 0 723400 -2.7538735 -2.7538735 0.48970704 0.62475158 0.67072045 0.17364908 -2.7538735 0 723500 -2.7538743 -2.7538743 0.035383469 0.008602914 0.014338607 0.083208885 -2.7538743 0 723600 -2.7538744 -2.7538744 -0.0077944008 -0.011742155 -0.013195737 0.0015546896 -2.7538744 0 723700 -2.7538744 -2.7538744 0.00082861591 -0.0016268086 0.0060447937 -0.0019321374 -2.7538744 0 723800 -2.7538744 -2.7538744 -0.0035171018 -0.0087221295 0.0045490164 -0.0063781924 -2.7538744 0 723900 -2.7538744 -2.7538744 0.00095829284 -0.00085591739 0.0025777652 0.0011530307 -2.7538744 0 724000 -2.7538744 -2.7538744 -0.00039505041 -0.00083918524 -8.389737e-05 -0.00026206861 -2.7538744 0 724100 -2.7538744 -2.7538744 0.00032502402 7.7978746e-05 7.2404217e-05 0.0008246891 -2.7538744 0 724200 -2.7538744 -2.7538744 -1.9177725e-05 1.2026223e-05 9.1875028e-06 -7.87469e-05 -2.7538744 0 724300 -2.7538744 -2.7538744 -2.1146565e-06 -3.1644335e-06 -4.4091929e-06 1.229657e-06 -2.7538744 0 724364 -2.7538744 -2.7538744 -1.268965e-10 -1.9171981e-07 1.7347795e-07 1.7861166e-08 -2.7538744 0 Loop time of 2.56526 on 1 procs for 1057 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75381443907 -2.75387438076 -2.75387438076 Force two-norm initial, final = 0.0170703 9.02337e-10 Force max component initial, final = 0.0165237 2.66795e-10 Final line search alpha, max atom move = 0.5 1.33397e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4277 | 2.4277 | 2.4277 | 0.0 | 94.64 Neigh | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 0.08 Comm | 0.041293 | 0.041293 | 0.041293 | 0.0 | 1.61 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.04 Other | | 0.093 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724364 -2.7532007 -2.7532007 2.7617852 -0.72260456 0.018034695 8.9899255 -2.7532007 0 724400 -2.7532336 -2.7532336 0.24614073 0.61427026 -0.30898685 0.43313879 -2.7532336 0 724500 -2.7532356 -2.7532356 0.048022167 0.055020879 0.088308892 0.00073672836 -2.7532356 0 724600 -2.7532356 -2.7532356 0.004932311 0.015612882 0.0018026566 -0.0026186052 -2.7532356 0 724700 -2.7532356 -2.7532356 -1.578899e-05 9.6640224e-05 -8.5734178e-05 -5.8273017e-05 -2.7532356 0 724720 -2.7532356 -2.7532356 1.2070296e-07 5.3590883e-07 -1.0995686e-06 9.2576863e-07 -2.7532356 0 Loop time of 0.881335 on 1 procs for 356 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75320071601 -2.75323556762 -2.75323556762 Force two-norm initial, final = 0.012924 2.65487e-08 Force max component initial, final = 0.0125099 6.41992e-09 Final line search alpha, max atom move = 0.5 3.20996e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8244 | 0.8244 | 0.8244 | 0.0 | 93.54 Neigh | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.18 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 2.85 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.04 Other | | 0.02972 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724720 -2.7527755 -2.7527755 1.9025685 -0.52356727 0.011345303 6.2199275 -2.7527755 0 724800 -2.7527924 -2.7527924 0.015139105 -0.0013075297 0.0042993629 0.042425483 -2.7527924 0 724900 -2.7527924 -2.7527924 0.0047433604 0.0023258283 0.0048770079 0.0070272451 -2.7527924 0 725000 -2.7527924 -2.7527924 -0.00046897426 4.1564095e-05 -0.0031167003 0.0016682135 -2.7527924 0 725100 -2.7527924 -2.7527924 4.4536977e-05 0.0001152963 0.00011387081 -9.5556182e-05 -2.7527924 0 725200 -2.7527924 -2.7527924 -9.3674573e-06 -1.589329e-05 -3.0000525e-06 -9.2090295e-06 -2.7527924 0 725300 -2.7527924 -2.7527924 1.0377356e-06 2.1785671e-06 5.2909579e-07 4.0554396e-07 -2.7527924 0 725400 -2.7527924 -2.7527924 -2.5308773e-07 -2.4167644e-07 -7.8266046e-08 -4.3932072e-07 -2.7527924 0 725500 -2.7527924 -2.7527924 2.6883825e-08 5.3994234e-08 5.4911189e-08 -2.8253947e-08 -2.7527924 0 725505 -2.7527924 -2.7527924 -2.1977667e-08 -1.4875038e-08 -1.5155574e-08 -3.5902389e-08 -2.7527924 0 Loop time of 1.98931 on 1 procs for 785 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7527754702 -2.75279242273 -2.75279242273 Force two-norm initial, final = 0.00894373 6.34068e-11 Force max component initial, final = 0.00865739 4.9972e-11 Final line search alpha, max atom move = 1 4.9972e-11 Iterations, force evaluations = 785 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8959 | 1.8959 | 1.8959 | 0.0 | 95.30 Neigh | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 1.08 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.04 Other | | 0.07015 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 725505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725505 -2.7525316 -2.7525316 1.0856913 -0.3029476 0.0013931843 3.5586283 -2.7525316 0 725600 -2.7525372 -2.7525372 -0.080056683 -0.12423615 -0.11074379 -0.0051901079 -2.7525372 0 725700 -2.7525372 -2.7525372 -0.0034634173 -0.003883559 -0.0026818729 -0.0038248199 -2.7525372 0 725800 -2.7525372 -2.7525372 -0.0030725022 0.0012225051 -0.00400758 -0.0064324316 -2.7525372 0 725900 -2.7525372 -2.7525372 -6.2258128e-05 -5.1560572e-05 -0.00019859882 6.3385006e-05 -2.7525372 0 726000 -2.7525372 -2.7525372 1.0946083e-05 1.4132871e-05 -7.4028819e-06 2.610826e-05 -2.7525372 0 726100 -2.7525372 -2.7525372 1.1133712e-05 2.1454996e-05 8.1187996e-06 3.827341e-06 -2.7525372 0 726178 -2.7525372 -2.7525372 -4.6964294e-07 4.2700289e-07 6.4553033e-07 -2.4814621e-06 -2.7525372 0 Loop time of 1.92911 on 1 procs for 673 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 = -2.7525316018 -2.7525372455 -2.7525372455 Force two-norm initial, final = 0.00511712 3.7169e-09 Force max component initial, final = 0.00495401 3.45448e-09 Final line search alpha, max atom move = 1 3.45448e-09 Iterations, force evaluations = 673 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 1.07 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.06877 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 726178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726178 -2.752465 -2.752465 0.30200628 -0.074755757 -0.010064026 0.99083861 -2.752465 0 726200 -2.7524654 -2.7524654 0.074549802 0.11103643 -0.064578953 0.17719193 -2.7524654 0 726300 -2.7524654 -2.7524654 -0.036073917 0.010967394 -0.038418783 -0.080770361 -2.7524654 0 726400 -2.7524655 -2.7524655 0.0089694368 0.0032324147 0.0068227824 0.016853113 -2.7524655 0 726500 -2.7524655 -2.7524655 -0.0039260668 -0.0051659794 -0.00054135629 -0.0060708648 -2.7524655 0 726600 -2.7524655 -2.7524655 0.0002069635 0.00043820152 0.00027989713 -9.7208153e-05 -2.7524655 0 726700 -2.7524655 -2.7524655 1.2991243e-05 -4.7310195e-05 1.0529678e-05 7.5754245e-05 -2.7524655 0 726702 -2.7524655 -2.7524655 -0.00013655203 -1.8326856e-05 3.1653388e-05 -0.00042298262 -2.7524655 0 Loop time of 1.44892 on 1 procs for 524 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75246501654 -2.75246546182 -2.75246546182 Force two-norm initial, final = 0.00142376 5.93699e-07 Force max component initial, final = 0.00137949 5.88897e-07 Final line search alpha, max atom move = 1 5.88897e-07 Iterations, force evaluations = 524 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3647 | 1.3647 | 1.3647 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 1.07 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.06797 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726702 -2.7525747 -2.7525747 -0.4578914 0.14942546 -0.021849073 -1.5012506 -2.7525747 0 726800 -2.7525757 -2.7525757 0.041716971 0.074146979 -0.014996695 0.06600063 -2.7525757 0 726900 -2.7525757 -2.7525757 -0.0060579073 -0.01552037 -0.0012886619 -0.0013646897 -2.7525757 0 727000 -2.7525757 -2.7525757 -0.00096040222 0.0024155924 -0.00092986058 -0.0043669385 -2.7525757 0 727098 -2.7525757 -2.7525757 -1.7273156e-05 -3.9839689e-05 -3.4724706e-05 2.2744926e-05 -2.7525757 0 Loop time of 1.19523 on 1 procs for 396 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75257469642 -2.75257573745 -2.75257573745 Force two-norm initial, final = 0.00216152 8.0608e-08 Force max component initial, final = 0.00209017 5.54657e-08 Final line search alpha, max atom move = 1 5.54657e-08 Iterations, force evaluations = 396 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012301 | 0.012301 | 0.012301 | 0.0 | 1.03 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.04 Other | | 0.04078 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 727098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727098 -2.7528627 -2.7528627 -1.2025231 0.35931417 -0.033149805 -3.9337338 -2.7528627 0 727100 -2.7528631 -2.7528631 -0.38665281 -0.60020408 -0.5798218 0.020067452 -2.7528631 0 727200 -2.7528699 -2.7528699 -0.22750154 -0.080343141 -0.24427589 -0.35788558 -2.7528699 0 727300 -2.75287 -2.75287 0.0025904502 0.0074768726 0.0044071347 -0.0041126569 -2.75287 0 727400 -2.75287 -2.75287 0.014016912 0.010643625 0.015282165 0.016124945 -2.75287 0 727483 -2.75287 -2.75287 5.3250824e-07 -3.1685451e-05 -1.7455196e-05 5.0738172e-05 -2.75287 0 Loop time of 0.987381 on 1 procs for 385 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 = -2.75286271413 -2.7528700018 -2.7528700018 Force two-norm initial, final = 0.00565951 2.37604e-07 Force max component initial, final = 0.00547665 7.06388e-08 Final line search alpha, max atom move = 0.5 3.53194e-08 Iterations, force evaluations = 385 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93473 | 0.93473 | 0.93473 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 1.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.05 Other | | 0.0398 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 727483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727483 -2.7533342 -2.7533342 -1.9404517 0.54487078 -0.042703679 -6.3235221 -2.7533342 0 727500 -2.7533496 -2.7533496 0.86108861 0.73414728 1.2706154 0.57850317 -2.7533496 0 727600 -2.7533529 -2.7533529 -0.14800545 -0.091959732 -0.30487693 -0.047179696 -2.7533529 0 727700 -2.7533534 -2.7533534 0.0061904885 0.090313711 -0.050073505 -0.021668741 -2.7533534 0 727800 -2.7533534 -2.7533534 0.0064581027 0.010537691 0.030340415 -0.021503798 -2.7533534 0 727900 -2.7533534 -2.7533534 -0.0052366406 -0.0058255494 0.0046607502 -0.014545122 -2.7533534 0 728000 -2.7533534 -2.7533534 -6.9368256e-06 -1.3705066e-05 2.7834931e-07 -7.3837602e-06 -2.7533534 0 728100 -2.7533534 -2.7533534 -1.2429965e-07 -3.0380242e-07 2.5950134e-08 -9.5046669e-08 -2.7533534 0 728189 -2.7533534 -2.7533534 -1.4784207e-10 1.0686317e-10 -2.7603539e-10 -2.7435399e-10 -2.7533534 0 Loop time of 1.97563 on 1 procs for 706 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75333419378 -2.75335340502 -2.75335340502 Force two-norm initial, final = 0.00909409 2.00498e-11 Force max component initial, final = 0.00880279 4.90682e-12 Final line search alpha, max atom move = 0.5 2.45341e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.866 | 1.866 | 1.866 | 0.0 | 94.45 Neigh | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.06 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 1.11 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.04 Other | | 0.08563 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 728189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728189 -2.7539972 -2.7539972 -2.6787885 0.69529113 -0.048999847 -8.6826568 -2.7539972 0 728200 -2.7540264 -2.7540264 0.12428588 0.16421798 -0.38624662 0.59488626 -2.7540264 0 728300 -2.7540342 -2.7540342 0.0014209061 0.0092287944 0.020011422 -0.024977498 -2.7540342 0 728400 -2.7540342 -2.7540342 0.00072069477 0.0016207773 0.00082686839 -0.00028556138 -2.7540342 0 728500 -2.7540342 -2.7540342 9.5112877e-05 0.00011230628 0.00010579431 6.7238039e-05 -2.7540342 0 728600 -2.7540342 -2.7540342 -1.9322717e-06 -3.5927794e-06 2.8480151e-06 -5.0520508e-06 -2.7540342 0 728685 -2.7540342 -2.7540342 -1.4560372e-07 3.7835961e-07 -5.3822673e-07 -2.7694403e-07 -2.7540342 0 Loop time of 1.36213 on 1 procs for 496 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75399721528 -2.75403417241 -2.75403417241 Force two-norm initial, final = 0.0124816 1.07116e-09 Force max component initial, final = 0.0120847 7.48945e-10 Final line search alpha, max atom move = 1 7.48945e-10 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 95.12 Neigh | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Comm | 0.015139 | 0.015139 | 0.015139 | 0.0 | 1.11 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.04 Other | | 0.04972 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 728685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728685 -2.7548625 -2.7548625 -3.4229037 0.79791108 -0.049468031 -11.017154 -2.7548625 0 728700 -2.7549153 -2.7549153 0.13985226 -0.13496359 0.35495998 0.1995604 -2.7549153 0 728800 -2.7549232 -2.7549232 -0.2433434 -0.29530665 -0.16582573 -0.26889782 -2.7549232 0 728900 -2.7549232 -2.7549232 0.035844443 0.014084861 0.045943257 0.04750521 -2.7549232 0 729000 -2.7549232 -2.7549232 7.9840091e-05 0.00010545013 -1.204032e-05 0.00014611047 -2.7549232 0 729040 -2.7549232 -2.7549232 -3.6548116e-07 2.8953692e-06 -6.1411883e-06 2.1493755e-06 -2.7549232 0 Loop time of 0.987868 on 1 procs for 355 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 = -2.75486247438 -2.75492324919 -2.75492324919 Force two-norm initial, final = 0.0158303 1.16526e-07 Force max component initial, final = 0.01533 2.45401e-08 Final line search alpha, max atom move = 0.5 1.22701e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93775 | 0.93775 | 0.93775 | 0.0 | 94.93 Neigh | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.08 Comm | 0.011333 | 0.011333 | 0.011333 | 0.0 | 1.15 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.04 Other | | 0.03749 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 729040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729040 -2.7559427 -2.7559427 -4.1753532 0.83725609 -0.039812139 -13.323504 -2.7559427 0 729100 -2.7560323 -2.7560323 0.081557848 0.038222291 0.059231332 0.14721992 -2.7560323 0 729200 -2.7560334 -2.7560334 -0.10432882 -0.079732811 -0.079583411 -0.15367023 -2.7560334 0 729300 -2.7560335 -2.7560335 -0.018413893 -0.039450577 -0.034518323 0.01872722 -2.7560335 0 729400 -2.7560335 -2.7560335 0.019273182 0.027069092 -0.0018240375 0.032574493 -2.7560335 0 729500 -2.7560335 -2.7560335 0.0010138437 0.001118451 0.001019912 0.00090316793 -2.7560335 0 729600 -2.7560335 -2.7560335 0.00053841851 0.0005556512 0.00092273905 0.00013686528 -2.7560335 0 729674 -2.7560335 -2.7560335 2.6005863e-05 -2.0111086e-06 5.4780501e-05 2.5248196e-05 -2.7560335 0 Loop time of 1.55993 on 1 procs for 634 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 = -2.75594265959 -2.75603351956 -2.75603351956 Force two-norm initial, final = 0.0191351 9.32186e-08 Force max component initial, final = 0.0185333 7.61744e-08 Final line search alpha, max atom move = 1 7.61744e-08 Iterations, force evaluations = 634 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4798 | 1.4798 | 1.4798 | 0.0 | 94.86 Neigh | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 1.17 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.06007 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 729674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729674 -2.7572664 -2.7572664 -4.2472043 1.7453276 0.069914546 -14.556855 -2.7572664 0 729700 -2.7573696 -2.7573696 -1.1350411 -1.1835862 -0.42060044 -1.8009366 -2.7573696 0 729800 -2.7573829 -2.7573829 0.404223 0.85006356 0.48140407 -0.11879863 -2.7573829 0 729900 -2.757385 -2.757385 0.05846936 0.15972187 -0.033217976 0.048904185 -2.757385 0 730000 -2.757385 -2.757385 -0.007670621 -0.028688179 -0.027413167 0.033089483 -2.757385 0 730100 -2.7573851 -2.7573851 -0.026605244 -0.03477147 -0.016656211 -0.02838805 -2.7573851 0 730200 -2.7573851 -2.7573851 9.4461121e-05 0.00017880459 0.00016257765 -5.7998875e-05 -2.7573851 0 730300 -2.7573851 -2.7573851 3.3533145e-06 4.4206094e-06 5.0498252e-07 5.1343515e-06 -2.7573851 0 730399 -2.7573851 -2.7573851 5.5586259e-08 5.9905984e-09 1.1799919e-07 4.2768988e-08 -2.7573851 0 Loop time of 1.64298 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75726642638 -2.75738505838 -2.75738505838 Force two-norm initial, final = 0.0210777 1.89212e-10 Force max component initial, final = 0.020241 1.64018e-10 Final line search alpha, max atom move = 1 1.64018e-10 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5559 | 1.5559 | 1.5559 | 0.0 | 94.70 Neigh | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.11 Comm | 0.020154 | 0.020154 | 0.020154 | 0.0 | 1.23 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.0643 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730399 -2.758824 -2.758824 -5.6937271 0.60258469 0.03538145 -17.719147 -2.758824 0 730400 -2.7588312 -2.7588312 2.6274061 3.9976543 3.7054024 0.17916143 -2.7588312 0 730500 -2.7589885 -2.7589885 0.3538471 0.15196646 -0.41298345 1.3225583 -2.7589885 0 730600 -2.7589913 -2.7589913 0.36858748 0.3457511 0.43786242 0.32214891 -2.7589913 0 730700 -2.7589922 -2.7589922 0.00089795889 -0.0027901784 0.11436217 -0.10887812 -2.7589922 0 730800 -2.7589925 -2.7589925 0.039943828 0.0058821588 0.090298782 0.023650545 -2.7589925 0 730900 -2.7589926 -2.7589926 0.0020394538 0.00015571482 0.0010115079 0.0049511385 -2.7589926 0 731000 -2.7589926 -2.7589926 -0.0018562604 -0.0049532827 -0.0001869347 -0.00042856372 -2.7589926 0 731100 -2.7589926 -2.7589926 -0.0030500674 -0.0016748102 -0.0032168229 -0.0042585691 -2.7589926 0 731200 -2.7589926 -2.7589926 -0.00014056174 -3.8761834e-05 -0.0002227268 -0.0001601966 -2.7589926 0 731300 -2.7589926 -2.7589926 -1.7426413e-05 -7.5927964e-05 1.8954325e-05 4.6944001e-06 -2.7589926 0 731400 -2.7589926 -2.7589926 3.8501973e-08 2.1251128e-07 -1.4714204e-07 5.0136675e-08 -2.7589926 0 731460 -2.7589926 -2.7589926 2.7681212e-08 1.3633099e-09 4.7848102e-08 3.3832224e-08 -2.7589926 0 Loop time of 2.33438 on 1 procs for 1061 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 = -2.7588239733 -2.75899255408 -2.75899255408 Force two-norm initial, final = 0.025421 8.64719e-11 Force max component initial, final = 0.024628 6.64738e-11 Final line search alpha, max atom move = 0.5 3.32369e-11 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2103 | 2.2103 | 2.2103 | 0.0 | 94.69 Neigh | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.07 Comm | 0.028771 | 0.028771 | 0.028771 | 0.0 | 1.23 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.04 Other | | 0.09247 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731460 -2.7606331 -2.7606331 -6.7688204 -0.18928743 0.095951077 -20.213125 -2.7606331 0 731500 -2.7608406 -2.7608406 0.78012316 0.078630272 0.45123445 1.8105048 -2.7608406 0 731600 -2.760853 -2.760853 0.30460039 0.77834559 -0.13354239 0.26899798 -2.760853 0 731700 -2.7608556 -2.7608556 0.096091922 0.14827649 -0.24130823 0.3813075 -2.7608556 0 731800 -2.7608566 -2.7608566 0.092506712 0.19652776 -0.031131528 0.1121239 -2.7608566 0 731900 -2.760857 -2.760857 -0.017702301 -0.016183466 -0.012287965 -0.024635473 -2.760857 0 732000 -2.760857 -2.760857 -0.0025453577 -0.0031177501 -0.005303697 0.00078537397 -2.760857 0 732019 -2.760857 -2.760857 2.7195712e-05 1.116269e-05 2.0729809e-05 4.9694637e-05 -2.760857 0 Loop time of 1.36211 on 1 procs for 559 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76063314882 -2.76085702732 -2.76085702732 Force two-norm initial, final = 0.0289604 8.96873e-08 Force max component initial, final = 0.0280798 6.90353e-08 Final line search alpha, max atom move = 0.5 3.45177e-08 Iterations, force evaluations = 559 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2742 | 1.2742 | 1.2742 | 0.0 | 93.55 Neigh | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.12 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 1.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.04 Other | | 0.07099 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732019 -2.7627359 -2.7627359 -7.1493874 -0.35430798 0.43525437 -21.529108 -2.7627359 0 732100 -2.7629904 -2.7629904 0.10173646 0.054440731 0.13959099 0.11117767 -2.7629904 0 732200 -2.7629958 -2.7629958 0.018400681 0.0098485734 0.032467593 0.012885878 -2.7629958 0 732300 -2.7629959 -2.7629959 -0.00059574602 -0.0031001049 0.001672528 -0.00035966112 -2.7629959 0 732374 -2.7629959 -2.7629959 2.4220746e-07 -2.2710194e-06 3.1237011e-06 -1.2605932e-07 -2.7629959 0 Loop time of 0.780538 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 = -2.76273588076 -2.76299586925 -2.76299586925 Force two-norm initial, final = 0.0308965 8.02595e-08 Force max component initial, final = 0.0298894 1.8945e-08 Final line search alpha, max atom move = 0.5 9.47251e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73617 | 0.73617 | 0.73617 | 0.0 | 94.32 Neigh | 0.0028539 | 0.0028539 | 0.0028539 | 0.0 | 0.37 Comm | 0.0098965 | 0.0098965 | 0.0098965 | 0.0 | 1.27 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.04 Other | | 0.03123 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732374 -2.7650528 -2.7650528 -7.4894974 -0.60455962 0.67413816 -22.538071 -2.7650528 0 732400 -2.7653073 -2.7653073 -1.4761384 -2.543761 -0.63184623 -1.252808 -2.7653073 0 732500 -2.7653393 -2.7653393 0.048432333 1.2005088 -0.54889428 -0.50631752 -2.7653393 0 732600 -2.7653434 -2.7653434 -0.004824142 -0.042837868 -0.14002492 0.16839036 -2.7653434 0 732700 -2.7653436 -2.7653436 0.0066719366 -0.051444724 0.04515424 0.026306294 -2.7653436 0 732800 -2.7653436 -2.7653436 -0.017649913 -0.029219654 -0.012709666 -0.01102042 -2.7653436 0 732900 -2.7653436 -2.7653436 -0.029297281 -0.03843635 -0.037624833 -0.011830659 -2.7653436 0 733000 -2.7653436 -2.7653436 -0.0037164059 -0.002266004 -0.0049346519 -0.0039485617 -2.7653436 0 733100 -2.7653436 -2.7653436 0.0033116837 0.0049438942 0.0033346966 0.0016564603 -2.7653436 0 733200 -2.7653436 -2.7653436 0.00046749517 0.0020550715 0.00090019505 -0.0015527811 -2.7653436 0 733300 -2.7653436 -2.7653436 -0.0002062843 0.00013896543 -0.00012092404 -0.00063689429 -2.7653436 0 733319 -2.7653436 -2.7653436 -0.00031738926 -0.00028304089 -0.00023851119 -0.0004306157 -2.7653436 0 Loop time of 2.64877 on 1 procs for 945 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76505280746 -2.76534362834 -2.76534362834 Force two-norm initial, final = 0.0323741 8.07532e-07 Force max component initial, final = 0.0312705 5.97505e-07 Final line search alpha, max atom move = 1 5.97505e-07 Iterations, force evaluations = 945 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5085 | 2.5085 | 2.5085 | 0.0 | 94.70 Neigh | 0.0031767 | 0.0031767 | 0.0031767 | 0.0 | 0.12 Comm | 0.041427 | 0.041427 | 0.041427 | 0.0 | 1.56 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.03 Other | | 0.09457 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 733319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733319 -2.7674694 -2.7674694 -7.8223552 -1.9018299 1.0654967 -22.630732 -2.7674694 0 733400 -2.7677614 -2.7677614 0.69422305 -0.18249435 1.6411681 0.62399536 -2.7677614 0 733500 -2.7677686 -2.7677686 0.16252326 0.18437383 0.44194145 -0.13874551 -2.7677686 0 733600 -2.7677687 -2.7677687 -0.079347441 -0.11218844 -0.072362962 -0.053490918 -2.7677687 0 733700 -2.7677688 -2.7677688 0.0017385878 0.0050158219 0.0019134696 -0.0017135281 -2.7677688 0 733800 -2.7677688 -2.7677688 0.00030188872 0.00041568073 0.00054318471 -5.3199273e-05 -2.7677688 0 733900 -2.7677688 -2.7677688 0.00010669491 0.00024560612 0.0001350785 -6.0599905e-05 -2.7677688 0 734000 -2.7677688 -2.7677688 5.1353552e-06 1.0234191e-05 6.8657152e-06 -1.6938407e-06 -2.7677688 0 734017 -2.7677688 -2.7677688 3.2222852e-06 -4.4977955e-06 -3.2397218e-06 1.7404373e-05 -2.7677688 0 Loop time of 1.5258 on 1 procs for 698 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 = -2.76746935904 -2.76776876284 -2.76776876284 Force two-norm initial, final = 0.0326422 2.79067e-08 Force max component initial, final = 0.0313794 2.41349e-08 Final line search alpha, max atom move = 0.5 1.20674e-08 Iterations, force evaluations = 698 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4434 | 1.4434 | 1.4434 | 0.0 | 94.60 Neigh | 0.0032237 | 0.0032237 | 0.0032237 | 0.0 | 0.21 Comm | 0.01883 | 0.01883 | 0.01883 | 0.0 | 1.23 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.04 Other | | 0.05955 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 734017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734017 -2.7698189 -2.7698189 -7.4541545 -3.0146355 1.788811 -21.136639 -2.7698189 0 734100 -2.7700728 -2.7700728 -0.7304402 -0.40675601 -1.489668 -0.29489661 -2.7700728 0 734200 -2.7700825 -2.7700825 0.42136064 0.22782833 0.76661096 0.26964265 -2.7700825 0 734300 -2.7700846 -2.7700846 0.057258599 -0.00042422952 0.25426226 -0.08206223 -2.7700846 0 734400 -2.7700852 -2.7700852 0.025982671 0.064188021 0.0024787115 0.01128128 -2.7700852 0 734500 -2.7700853 -2.7700853 0.0043080675 0.0033861777 0.012864586 -0.0033265616 -2.7700853 0 734600 -2.7700853 -2.7700853 0.0003826584 -0.00086689279 0.0027209336 -0.00070606564 -2.7700853 0 734700 -2.7700853 -2.7700853 0.00011273403 -0.0009770217 0.00093262849 0.00038259531 -2.7700853 0 734724 -2.7700853 -2.7700853 -1.402859e-06 -1.171473e-05 -4.6630311e-07 7.9724558e-06 -2.7700853 0 Loop time of 3.0436 on 1 procs for 707 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76981887276 -2.77008527107 -2.77008527107 Force two-norm initial, final = 0.0307625 3.06801e-07 Force max component initial, final = 0.0292895 7.71418e-08 Final line search alpha, max atom move = 0.5 3.85709e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8766 | 2.8766 | 2.8766 | 0.0 | 94.51 Neigh | 0.0048029 | 0.0048029 | 0.0048029 | 0.0 | 0.16 Comm | 0.020508 | 0.020508 | 0.020508 | 0.0 | 0.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.1408 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 734724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734724 -2.7718572 -2.7718572 -6.3739702 -4.2195713 2.8095584 -17.711898 -2.7718572 0 734800 -2.7720318 -2.7720318 -0.055993325 1.2073447 -0.56640364 -0.80892101 -2.7720318 0 734900 -2.7720417 -2.7720417 0.26110147 0.64317709 0.1869457 -0.046818379 -2.7720417 0 735000 -2.7720428 -2.7720428 0.0033525774 0.1125268 -0.079061494 -0.023407575 -2.7720428 0 735100 -2.772043 -2.772043 -0.019529821 0.020757722 -0.047797195 -0.031549991 -2.772043 0 735200 -2.7720431 -2.7720431 0.01084659 -0.0075083461 0.015845073 0.024203043 -2.7720431 0 735300 -2.7720431 -2.7720431 -0.0010780379 -0.010292998 0.017293868 -0.010234984 -2.7720431 0 735400 -2.7720431 -2.7720431 0.00052457544 0.0031456897 -0.0031927581 0.0016207948 -2.7720431 0 735500 -2.7720431 -2.7720431 -1.9366357e-05 1.0076862e-05 4.3714491e-05 -0.00011189042 -2.7720431 0 735600 -2.7720431 -2.7720431 5.1697071e-05 6.481104e-05 7.5260369e-05 1.5019802e-05 -2.7720431 0 735700 -2.7720431 -2.7720431 1.1583595e-05 -5.2191752e-06 1.371155e-05 2.625841e-05 -2.7720431 0 735790 -2.7720431 -2.7720431 -5.7439685e-08 1.1789928e-07 -1.1875406e-07 -1.7146427e-07 -2.7720431 0 Loop time of 3.36658 on 1 procs for 1066 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77185722702 -2.77204306247 -2.77204306247 Force two-norm initial, final = 0.0264218 8.50544e-10 Force max component initial, final = 0.0245293 2.37491e-10 Final line search alpha, max atom move = 0.5 1.18746e-10 Iterations, force evaluations = 1066 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1621 | 3.1621 | 3.1621 | 0.0 | 93.93 Neigh | 0.0027871 | 0.0027871 | 0.0027871 | 0.0 | 0.08 Comm | 0.060352 | 0.060352 | 0.060352 | 0.0 | 1.79 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.04 Other | | 0.1399 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 735790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735790 -2.7732807 -2.7732807 -4.5940842 -5.3591275 3.6714506 -12.094576 -2.7732807 0 735800 -2.7733481 -2.7733481 -3.200817 -5.036069 -7.6075639 3.0411819 -2.7733481 0 735900 -2.7733658 -2.7733658 0.8674544 0.39237575 0.68010559 1.5298819 -2.7733658 0 736000 -2.7733668 -2.7733668 -0.037051412 0.017402926 0.027780866 -0.15633803 -2.7733668 0 736100 -2.7733668 -2.7733668 0.0075171108 0.0044655358 0.0065509091 0.011534888 -2.7733668 0 736200 -2.7733669 -2.7733669 -0.00072923733 -0.006601519 0.00085308698 0.00356072 -2.7733669 0 736300 -2.7733669 -2.7733669 0.0044844813 0.0077364791 0.0018212468 0.003895718 -2.7733669 0 736400 -2.7733669 -2.7733669 0.0005381358 0.0020475121 -0.0014129935 0.00097988878 -2.7733669 0 736500 -2.7733669 -2.7733669 -0.00014917165 -0.00020530686 -8.2138443e-05 -0.00016006965 -2.7733669 0 736559 -2.7733669 -2.7733669 1.1846157e-05 8.5957854e-05 -1.5282192e-05 -3.513719e-05 -2.7733669 0 Loop time of 2.18985 on 1 procs for 769 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77328066572 -2.77336686222 -2.77336686222 Force two-norm initial, final = 0.0195907 1.5467e-07 Force max component initial, final = 0.0167424 1.18971e-07 Final line search alpha, max atom move = 1 1.18971e-07 Iterations, force evaluations = 769 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0848 | 2.0848 | 2.0848 | 0.0 | 95.20 Neigh | 0.0033383 | 0.0033383 | 0.0033383 | 0.0 | 0.15 Comm | 0.023586 | 0.023586 | 0.023586 | 0.0 | 1.08 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.04 Other | | 0.07712 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 736559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736559 -2.7738958 -2.7738958 -2.0521524 -5.9042341 4.8252657 -5.0774888 -2.7738958 0 736600 -2.7739115 -2.7739115 0.72471644 0.587948 0.71417122 0.8720301 -2.7739115 0 736700 -2.7739122 -2.7739122 -0.020588871 -0.030885697 -0.037137383 0.006256466 -2.7739122 0 736800 -2.7739122 -2.7739122 -0.00016748318 0.00028067378 -8.8136066e-05 -0.00069498727 -2.7739122 0 736900 -2.7739122 -2.7739122 6.2525954e-06 7.3308902e-06 6.8445131e-06 4.5823828e-06 -2.7739122 0 737000 -2.7739122 -2.7739122 2.1083296e-07 4.3408019e-07 7.4880226e-08 1.2353848e-07 -2.7739122 0 737100 -2.7739122 -2.7739122 3.9598817e-09 7.596465e-09 -5.894507e-10 4.8726307e-09 -2.7739122 0 737200 -2.7739122 -2.7739122 6.6296446e-11 7.3300995e-11 7.6244101e-11 4.9344241e-11 -2.7739122 0 737252 -2.7739122 -2.7739122 -7.7021423e-12 -9.3111647e-13 -2.4365141e-11 2.1898301e-12 -2.7739122 0 Loop time of 1.997 on 1 procs for 693 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77389578174 -2.77391216883 -2.77391216883 Force two-norm initial, final = 0.0128371 4.23352e-14 Force max component initial, final = 0.00817075 3.37054e-14 Final line search alpha, max atom move = 1 3.37054e-14 Iterations, force evaluations = 693 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8543 | 1.8543 | 1.8543 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 1.68 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.1082 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737252 -2.7737278 -2.7737278 0.65434657 -5.7392305 5.9723035 1.7299667 -2.7737278 0 737300 -2.7737316 -2.7737316 0.030564913 -0.065542034 -0.077512644 0.23474942 -2.7737316 0 737400 -2.7737316 -2.7737316 -0.013040598 -0.0043575887 -0.031049873 -0.0037143314 -2.7737316 0 737500 -2.7737316 -2.7737316 -0.0059289703 -0.00080894933 -0.0089516705 -0.0080262911 -2.7737316 0 737600 -2.7737316 -2.7737316 -2.7574753e-06 0.00029564612 0.00017607149 -0.00047999004 -2.7737316 0 737603 -2.7737316 -2.7737316 -0.0001182324 -0.00013598162 -6.1583737e-05 -0.00015713185 -2.7737316 0 Loop time of 1.1166 on 1 procs for 351 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77372784559 -2.77373162995 -2.77373162995 Force two-norm initial, final = 0.0117288 3.87992e-07 Force max component initial, final = 0.00826391 2.17421e-07 Final line search alpha, max atom move = 1 2.17421e-07 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010535 | 0.010535 | 0.010535 | 0.0 | 0.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.04 Other | | 0.05006 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737603 -2.7730259 -2.7730259 2.7074919 -4.7663431 6.1560235 6.7327951 -2.7730259 0 737700 -2.7730508 -2.7730508 0.226129 -0.073296264 0.25099059 0.50069268 -2.7730508 0 737800 -2.7730512 -2.7730512 -0.036881882 -0.0094929107 0.0040638369 -0.10521657 -2.7730512 0 737900 -2.7730512 -2.7730512 0.00081180556 0.0027925047 -0.0087553818 0.0083982938 -2.7730512 0 738000 -2.7730513 -2.7730513 0.00063001094 -0.0032807803 0.004257797 0.00091301612 -2.7730513 0 738100 -2.7730513 -2.7730513 0.0057072695 0.008460388 0.0029973192 0.0056641012 -2.7730513 0 738200 -2.7730513 -2.7730513 0.0004706192 0.00045582423 0.00026938342 0.00068664996 -2.7730513 0 738241 -2.7730513 -2.7730513 7.1271838e-05 6.8184897e-05 2.4120889e-05 0.00012150973 -2.7730513 0 Loop time of 1.62906 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77302593521 -2.7730512509 -2.7730512509 Force two-norm initial, final = 0.014493 1.97566e-07 Force max component initial, final = 0.00931656 1.68134e-07 Final line search alpha, max atom move = 1 1.68134e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5426 | 1.5426 | 1.5426 | 0.0 | 94.69 Neigh | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.07 Comm | 0.019677 | 0.019677 | 0.019677 | 0.0 | 1.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.04 Other | | 0.06481 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 738241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738241 -2.7720725 -2.7720725 3.5209995 -4.4522649 5.7629764 9.2522869 -2.7720725 0 738300 -2.7721153 -2.7721153 0.041071637 0.3301562 -0.09279949 -0.1141418 -2.7721153 0 738400 -2.7721173 -2.7721173 0.015367238 0.076223727 -0.064703888 0.034581874 -2.7721173 0 738500 -2.7721173 -2.7721173 -0.020968554 -0.0077914234 -0.056818115 0.001703875 -2.7721173 0 738600 -2.7721173 -2.7721173 -0.00063201111 -0.013075928 -0.0065018958 0.01768179 -2.7721173 0 738700 -2.7721173 -2.7721173 -0.003838236 -0.006151261 -0.0055370643 0.00017361747 -2.7721173 0 738800 -2.7721173 -2.7721173 -6.3469061e-05 -0.00010333993 -0.00046182819 0.00037476094 -2.7721173 0 738879 -2.7721173 -2.7721173 5.8906215e-07 -8.0977615e-06 2.6633241e-05 -1.6768293e-05 -2.7721173 0 Loop time of 1.67652 on 1 procs for 638 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 = -2.77207254212 -2.77211733781 -2.77211733781 Force two-norm initial, final = 0.0167023 6.86313e-08 Force max component initial, final = 0.0128049 3.68618e-08 Final line search alpha, max atom move = 0.5 1.84309e-08 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5892 | 1.5892 | 1.5892 | 0.0 | 94.79 Neigh | 0.0031149 | 0.0031149 | 0.0031149 | 0.0 | 0.19 Comm | 0.019495 | 0.019495 | 0.019495 | 0.0 | 1.16 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.04 Other | | 0.0639 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 738879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738879 -2.7710871 -2.7710871 3.7236722 -3.586572 4.9888982 9.7686903 -2.7710871 0 738900 -2.7711297 -2.7711297 -0.48910627 -0.011745762 -0.63354167 -0.82203139 -2.7711297 0 739000 -2.7711348 -2.7711348 -0.067471034 -0.19194132 0.23679394 -0.24726572 -2.7711348 0 739100 -2.7711356 -2.7711356 0.1307579 0.14100644 0.066680596 0.18458666 -2.7711356 0 739200 -2.7711357 -2.7711357 0.0061671182 0.028895944 -0.0040361764 -0.0063584125 -2.7711357 0 739300 -2.7711357 -2.7711357 0.031619408 0.044570524 0.026220007 0.024067694 -2.7711357 0 739400 -2.7711357 -2.7711357 0.0025089418 0.0013948134 -0.0015339909 0.007666003 -2.7711357 0 739500 -2.7711357 -2.7711357 -0.00046110854 -0.00095097951 -0.00064761644 0.00021527031 -2.7711357 0 739600 -2.7711357 -2.7711357 8.2646257e-05 0.00013111754 0.00021366949 -9.6848258e-05 -2.7711357 0 739700 -2.7711357 -2.7711357 -4.668664e-05 -8.228461e-05 -4.9641248e-05 -8.1340624e-06 -2.7711357 0 739800 -2.7711357 -2.7711357 7.415967e-05 5.7654986e-05 8.2860746e-05 8.1963278e-05 -2.7711357 0 739900 -2.7711357 -2.7711357 -2.6729413e-07 -1.2235548e-07 -1.4877435e-07 -5.3075256e-07 -2.7711357 0 739934 -2.7711357 -2.7711357 3.4607054e-07 3.9803168e-08 2.4415654e-07 7.5425191e-07 -2.7711357 0 Loop time of 2.78196 on 1 procs for 1055 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 = -2.77108710866 -2.77113566949 -2.77113566949 Force two-norm initial, final = 0.0164298 1.26489e-09 Force max component initial, final = 0.0135224 1.04403e-09 Final line search alpha, max atom move = 0.5 5.22013e-10 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6375 | 2.6375 | 2.6375 | 0.0 | 94.81 Neigh | 0.0023227 | 0.0023227 | 0.0023227 | 0.0 | 0.08 Comm | 0.032704 | 0.032704 | 0.032704 | 0.0 | 1.18 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.04 Other | | 0.108 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739934 -2.770205 -2.770205 3.3749396 -2.742469 4.0209181 8.8463696 -2.770205 0 740000 -2.770243 -2.770243 -0.62210048 -0.80747564 -0.96029819 -0.098527619 -2.770243 0 740100 -2.7702444 -2.7702444 0.0022279187 -0.0025788517 -0.039003046 0.048265654 -2.7702444 0 740200 -2.7702444 -2.7702444 0.0032425039 -0.0056691684 0.011907518 0.0034891617 -2.7702444 0 740300 -2.7702444 -2.7702444 -0.018070817 -0.014791376 0.013466187 -0.052887263 -2.7702444 0 740400 -2.7702444 -2.7702444 0.00089632427 -0.0016207381 0.001224476 0.0030852349 -2.7702444 0 740500 -2.7702444 -2.7702444 -0.0033574459 -0.0013595979 0.0012373192 -0.009950059 -2.7702444 0 740600 -2.7702444 -2.7702444 0.00010415415 4.6478397e-05 2.5118119e-05 0.00024086594 -2.7702444 0 740613 -2.7702444 -2.7702444 -0.00010827973 0.00014119225 -0.00017575669 -0.00029027474 -2.7702444 0 Loop time of 1.85611 on 1 procs for 679 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77020504994 -2.77024441379 -2.77024441379 Force two-norm initial, final = 0.0143991 5.14934e-07 Force max component initial, final = 0.0122484 4.01888e-07 Final line search alpha, max atom move = 1 4.01888e-07 Iterations, force evaluations = 679 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7621 | 1.7621 | 1.7621 | 0.0 | 94.94 Neigh | 0.0023026 | 0.0023026 | 0.0023026 | 0.0 | 0.12 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 1.14 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.04 Other | | 0.06951 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740613 -2.7695021 -2.7695021 3.2262972 -1.9431385 2.9868035 8.6352266 -2.7695021 0 740700 -2.769531 -2.769531 -0.39490325 -0.3712166 -0.53514176 -0.27835139 -2.769531 0 740800 -2.7695313 -2.7695313 0.082002505 0.067372391 0.11131193 0.067323192 -2.7695313 0 740900 -2.7695313 -2.7695313 -0.022407543 -0.017556869 -0.031308687 -0.018357073 -2.7695313 0 741000 -2.7695313 -2.7695313 0.00023729582 -0.00041534887 0.0018492355 -0.00072199921 -2.7695313 0 741100 -2.7695313 -2.7695313 0.0003973779 0.0002724714 0.00097456239 -5.490009e-05 -2.7695313 0 741200 -2.7695313 -2.7695313 7.7291563e-05 0.00011184156 3.3389314e-05 8.6643818e-05 -2.7695313 0 741300 -2.7695313 -2.7695313 3.4402381e-06 -4.8506892e-06 1.5732011e-06 1.3598202e-05 -2.7695313 0 741319 -2.7695313 -2.7695313 -3.7652907e-10 -7.5582916e-09 4.7232446e-08 -4.0803742e-08 -2.7695313 0 Loop time of 1.80512 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 = -2.76950207629 -2.76953127679 -2.76953127679 Force two-norm initial, final = 0.0132361 4.64022e-09 Force max component initial, final = 0.0119585 1.04038e-09 Final line search alpha, max atom move = 0.5 5.20191e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7091 | 1.7091 | 1.7091 | 0.0 | 94.68 Neigh | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.11 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 1.20 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.07141 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741319 -2.7690249 -2.7690249 1.6463129 -1.4954747 1.7436759 4.6907377 -2.7690249 0 741400 -2.769036 -2.769036 -0.00078589236 -0.0065666609 -0.049110717 0.053319701 -2.769036 0 741500 -2.769036 -2.769036 -0.0060291624 -0.005617445 -0.0060837264 -0.0063863158 -2.769036 0 741600 -2.769036 -2.769036 0.00025402042 -0.00028226438 0.0041758651 -0.0031315395 -2.769036 0 741700 -2.769036 -2.769036 -0.00017500935 -4.360492e-05 0.00015424326 -0.0006356664 -2.769036 0 741800 -2.769036 -2.769036 -3.2621887e-05 -7.1687622e-05 -5.6439482e-05 3.0261443e-05 -2.769036 0 741868 -2.769036 -2.769036 3.5807852e-07 2.0838451e-06 2.5835284e-06 -3.593138e-06 -2.769036 0 Loop time of 1.43315 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76902488087 -2.7690360237 -2.7690360237 Force two-norm initial, final = 0.00745565 9.0794e-09 Force max component initial, final = 0.00649728 4.97682e-09 Final line search alpha, max atom move = 1 4.97682e-09 Iterations, force evaluations = 549 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3585 | 1.3585 | 1.3585 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 1.19 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.04 Other | | 0.05679 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 741868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741868 -2.7687867 -2.7687867 0.70327836 -0.82856784 0.71376786 2.2246351 -2.7687867 0 741900 -2.768789 -2.768789 0.010880658 -0.032005386 0.034461667 0.030185693 -2.768789 0 742000 -2.7687892 -2.7687892 0.0089288719 0.012408595 0.04850202 -0.034124 -2.7687892 0 742100 -2.7687892 -2.7687892 0.0006468483 0.0017889513 -0.0010364458 0.0011880393 -2.7687892 0 742200 -2.7687892 -2.7687892 0.001734069 -0.0030310611 0.0012025517 0.0070307165 -2.7687892 0 742300 -2.7687892 -2.7687892 0.00013096836 0.0019811904 -0.0014598478 -0.00012843751 -2.7687892 0 742400 -2.7687892 -2.7687892 3.0924572e-05 9.0073861e-05 0.00015310257 -0.00015040271 -2.7687892 0 742484 -2.7687892 -2.7687892 4.1171845e-07 -1.8940673e-07 8.3251924e-07 5.9204283e-07 -2.7687892 0 Loop time of 1.61825 on 1 procs for 616 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 = -2.7687866896 -2.76878919297 -2.76878919297 Force two-norm initial, final = 0.00353603 1.45158e-09 Force max component initial, final = 0.00308173 1.15332e-09 Final line search alpha, max atom move = 1 1.15332e-09 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 1.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.04 Other | | 0.06329 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742484 -2.7687896 -2.7687896 -0.064936335 0.089081554 -0.062801228 -0.22108933 -2.7687896 0 742500 -2.7687896 -2.7687896 -0.026978178 -0.015720758 -0.032986674 -0.032227103 -2.7687896 0 742600 -2.7687896 -2.7687896 0.0022071234 0.0024105729 0.0047101574 -0.00049936022 -2.7687896 0 742670 -2.7687896 -2.7687896 -0.00035078455 -0.00034490643 -0.00022241606 -0.00048503117 -2.7687896 0 Loop time of 0.482634 on 1 procs for 186 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 = -2.76878957375 -2.76878960636 -2.76878960636 Force two-norm initial, final = 0.00035631 9.02458e-07 Force max component initial, final = 0.000306284 6.71934e-07 Final line search alpha, max atom move = 1 6.71934e-07 Iterations, force evaluations = 186 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45721 | 0.45721 | 0.45721 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057924 | 0.0057924 | 0.0057924 | 0.0 | 1.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.05 Other | | 0.01936 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742670 -2.7690339 -2.7690339 -0.80933092 0.98802317 -0.81770561 -2.5983103 -2.7690339 0 742700 -2.7690373 -2.7690373 0.0681615 -0.016476073 0.13202912 0.088931449 -2.7690373 0 742800 -2.7690376 -2.7690376 -0.072024439 -0.085326886 -0.036989861 -0.09375657 -2.7690376 0 742900 -2.7690376 -2.7690376 0.0091268134 0.0041165962 0.020067129 0.0031967154 -2.7690376 0 743000 -2.7690376 -2.7690376 0.0022217451 0.0038246225 -0.0029190322 0.0057596451 -2.7690376 0 743100 -2.7690376 -2.7690376 -1.1157949e-05 4.4888333e-05 -5.518189e-05 -2.318029e-05 -2.7690376 0 743200 -2.7690376 -2.7690376 -4.4890508e-05 -3.4575946e-05 -7.184097e-05 -2.8254607e-05 -2.7690376 0 743287 -2.7690376 -2.7690376 -1.3562314e-06 3.2199637e-06 9.0661539e-06 -1.6354812e-05 -2.7690376 0 Loop time of 1.83002 on 1 procs for 617 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76903389564 -2.76903758121 -2.76903758121 Force two-norm initial, final = 0.00414147 2.84103e-08 Force max component initial, final = 0.00359953 2.26574e-08 Final line search alpha, max atom move = 1 2.26574e-08 Iterations, force evaluations = 617 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7008 | 1.7008 | 1.7008 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030625 | 0.030625 | 0.030625 | 0.0 | 1.67 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.09779 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 743287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743287 -2.76952 -2.76952 -2.0336703 1.4095558 -2.1637148 -5.346852 -2.76952 0 743300 -2.7695317 -2.7695317 -0.04761973 -0.53865766 -0.66585514 1.0616536 -2.7695317 0 743400 -2.7695343 -2.7695343 -0.0059716023 0.014026497 -0.00069487023 -0.031246434 -2.7695343 0 743500 -2.7695344 -2.7695344 -0.052931178 -0.030966081 -0.05840941 -0.069418044 -2.7695344 0 743600 -2.7695344 -2.7695344 -0.013196565 -0.025701354 0.0054403675 -0.019328707 -2.7695344 0 743700 -2.7695344 -2.7695344 -0.0040542775 -0.011376585 -0.0012764682 0.00049022094 -2.7695344 0 743800 -2.7695344 -2.7695344 -0.00016923869 -0.00039143543 -0.00019749295 8.1212296e-05 -2.7695344 0 743900 -2.7695344 -2.7695344 -4.6104048e-07 9.2739666e-08 -1.1294258e-06 -3.4643535e-07 -2.7695344 0 743979 -2.7695344 -2.7695344 1.7178579e-07 2.5479905e-07 3.1774025e-07 -5.7181929e-08 -2.7695344 0 Loop time of 2.65213 on 1 procs for 692 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76952001936 -2.76953438967 -2.76953438967 Force two-norm initial, final = 0.00845192 7.39515e-10 Force max component initial, final = 0.00740677 4.40104e-10 Final line search alpha, max atom move = 1 4.40104e-10 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4782 | 2.4782 | 2.4782 | 0.0 | 93.44 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.03 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 0.72 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.03 Other | | 0.1533 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743979 -2.7702426 -2.7702426 -2.2765914 2.6169507 -2.9760265 -6.4706984 -2.7702426 0 744000 -2.7702654 -2.7702654 -0.17406667 -0.67812579 0.18990829 -0.033982492 -2.7702654 0 744100 -2.7702674 -2.7702674 -0.012856939 0.038329893 -0.097084504 0.020183793 -2.7702674 0 744200 -2.7702675 -2.7702675 0.0077851676 0.0072321906 0.012867544 0.003255768 -2.7702675 0 744300 -2.7702675 -2.7702675 -0.00084295775 -0.0037410823 0.0004698871 0.00074232193 -2.7702675 0 744400 -2.7702675 -2.7702675 -0.00051656926 -0.00014633031 -0.00030243204 -0.0011009454 -2.7702675 0 744500 -2.7702675 -2.7702675 -1.3904981e-06 1.7755894e-06 -5.209886e-06 -7.3719775e-07 -2.7702675 0 744600 -2.7702675 -2.7702675 -6.9909913e-09 -2.981165e-09 -2.3403004e-08 5.4111948e-09 -2.7702675 0 744686 -2.7702675 -2.7702675 4.9755706e-11 3.5943162e-11 1.0634372e-10 6.9802393e-12 -2.7702675 0 Loop time of 1.90623 on 1 procs for 707 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77024255302 -2.77026746756 -2.77026746756 Force two-norm initial, final = 0.0108372 2.15791e-13 Force max component initial, final = 0.00896237 1.47279e-13 Final line search alpha, max atom move = 1 1.47279e-13 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8256 | 1.8256 | 1.8256 | 0.0 | 95.77 Neigh | 0.0020239 | 0.0020239 | 0.0020239 | 0.0 | 0.11 Comm | 0.01863 | 0.01863 | 0.01863 | 0.0 | 0.98 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.04 Other | | 0.05919 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744686 -2.7711273 -2.7711273 -3.1681152 2.6643801 -3.8110429 -8.3576828 -2.7711273 0 744700 -2.7711597 -2.7711597 0.9753118 0.81075777 0.37913411 1.7360435 -2.7711597 0 744800 -2.7711665 -2.7711665 -0.12269663 -0.092899485 -0.11165492 -0.16353548 -2.7711665 0 744900 -2.7711667 -2.7711667 -0.0072782687 -0.0016008077 -0.00056607212 -0.019667926 -2.7711667 0 745000 -2.7711667 -2.7711667 -0.00021610059 0.0058539981 0.0033037173 -0.0098060172 -2.7711667 0 745100 -2.7711667 -2.7711667 2.2759839e-05 8.8170202e-05 -5.2859047e-05 3.2968362e-05 -2.7711667 0 745200 -2.7711667 -2.7711667 -2.2710121e-05 -2.1653484e-05 -1.9759418e-05 -2.6717462e-05 -2.7711667 0 745213 -2.7711667 -2.7711667 5.9561964e-07 3.122119e-07 1.6321538e-05 -1.4846891e-05 -2.7711667 0 Loop time of 1.41798 on 1 procs for 527 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77112728997 -2.77116666264 -2.77116666264 Force two-norm initial, final = 0.0136376 3.30804e-08 Force max component initial, final = 0.0115742 2.25998e-08 Final line search alpha, max atom move = 1 2.25998e-08 Iterations, force evaluations = 527 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3097 | 1.3097 | 1.3097 | 0.0 | 92.37 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Comm | 0.013899 | 0.013899 | 0.013899 | 0.0 | 0.98 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.03 Other | | 0.09293 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745213 -2.772097 -2.772097 -3.7430395 2.8005561 -4.6281654 -9.4015091 -2.772097 0 745300 -2.7721432 -2.7721432 0.20115352 0.51387278 0.26517126 -0.17558346 -2.7721432 0 745400 -2.772145 -2.772145 0.1667231 0.086703961 0.17451901 0.23894633 -2.772145 0 745500 -2.7721451 -2.7721451 -0.016242612 -0.00094276286 -0.063120052 0.015334978 -2.7721451 0 745600 -2.7721452 -2.7721452 -0.0083104063 0.00016542682 -0.0092900757 -0.01580657 -2.7721452 0 745700 -2.7721452 -2.7721452 -0.0020889051 0.0020780957 -0.00032199734 -0.0080228137 -2.7721452 0 745800 -2.7721452 -2.7721452 -0.0031339774 0.0073352699 -0.012294127 -0.0044430749 -2.7721452 0 745900 -2.7721452 -2.7721452 -0.00017010083 -0.00013781796 -0.00051790602 0.00014542149 -2.7721452 0 746000 -2.7721452 -2.7721452 0.00020470931 0.00054282021 -0.00011199704 0.00018330475 -2.7721452 0 746100 -2.7721452 -2.7721452 2.9095102e-06 5.018002e-06 -1.0818337e-06 4.7923625e-06 -2.7721452 0 746200 -2.7721452 -2.7721452 -2.5918582e-08 -6.211384e-07 5.1209479e-07 3.1287868e-08 -2.7721452 0 746261 -2.7721452 -2.7721452 1.7180603e-08 -4.7656955e-09 2.9274163e-07 -2.3643413e-07 -2.7721452 0 Loop time of 2.35324 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77209703665 -2.77214516912 -2.77214516912 Force two-norm initial, final = 0.0154284 5.31732e-10 Force max component initial, final = 0.013017 4.05261e-10 Final line search alpha, max atom move = 1 4.05261e-10 Iterations, force evaluations = 1048 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2264 | 2.2264 | 2.2264 | 0.0 | 94.61 Neigh | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 0.09 Comm | 0.02932 | 0.02932 | 0.02932 | 0.0 | 1.25 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.05 Other | | 0.09425 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746261 -2.7729996 -2.7729996 -3.0888982 4.2139137 -5.3249776 -8.1556306 -2.7729996 0 746300 -2.7730371 -2.7730371 -0.19792124 -0.60112356 0.045096745 -0.037736895 -2.7730371 0 746400 -2.7730386 -2.7730386 -0.0012833583 0.013085579 -0.0020787973 -0.014856856 -2.7730386 0 746500 -2.7730386 -2.7730386 -0.00075133906 0.0017703048 -0.0050300451 0.0010057231 -2.7730386 0 746580 -2.7730386 -2.7730386 -8.5804559e-06 7.6594688e-06 -4.3821578e-05 1.0420742e-05 -2.7730386 0 Loop time of 0.708863 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77299955838 -2.77303860097 -2.77303860097 Force two-norm initial, final = 0.0150367 1.18519e-07 Force max component initial, final = 0.0112893 6.06571e-08 Final line search alpha, max atom move = 1 6.06571e-08 Iterations, force evaluations = 319 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66929 | 0.66929 | 0.66929 | 0.0 | 94.42 Neigh | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.27 Comm | 0.0088632 | 0.0088632 | 0.0088632 | 0.0 | 1.25 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.04 Other | | 0.02845 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746580 -2.7736088 -2.7736088 -2.2255571 4.5584249 -5.751072 -5.4840241 -2.7736088 0 746600 -2.7736257 -2.7736257 0.08212079 -0.036841918 0.091973732 0.19123056 -2.7736257 0 746700 -2.7736274 -2.7736274 0.0048648872 0.014913471 -0.00046166107 0.00014285201 -2.7736274 0 746800 -2.7736274 -2.7736274 -0.0036363311 -0.0028546429 -0.0035698883 -0.004484462 -2.7736274 0 746900 -2.7736274 -2.7736274 1.9966551e-05 -5.64787e-05 7.4028282e-05 4.2350071e-05 -2.7736274 0 746939 -2.7736274 -2.7736274 -2.444553e-08 1.09107e-07 -2.1335445e-07 3.0910855e-08 -2.7736274 0 Loop time of 0.800594 on 1 procs for 359 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 = -2.77360875559 -2.77362742335 -2.77362742335 Force two-norm initial, final = 0.0128637 1.57845e-08 Force max component initial, final = 0.00795925 3.6996e-09 Final line search alpha, max atom move = 0.5 1.8498e-09 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7583 | 0.7583 | 0.7583 | 0.0 | 94.72 Neigh | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.20 Comm | 0.0097871 | 0.0097871 | 0.0097871 | 0.0 | 1.22 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.04 Other | | 0.0305 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746939 -2.7736584 -2.7736584 -0.10907538 5.728801 -5.7649026 -0.29112454 -2.7736584 0 747000 -2.7736606 -2.7736606 -0.0072770695 -0.01240405 -0.015179796 0.0057526375 -2.7736606 0 747100 -2.7736606 -2.7736606 0.0036566412 0.0039263847 0.0035564825 0.0034870564 -2.7736606 0 747200 -2.7736606 -2.7736606 -0.00079914505 -0.00067865916 -0.0006642173 -0.0010545587 -2.7736606 0 747292 -2.7736606 -2.7736606 1.0169679e-05 1.2877906e-05 1.6311996e-05 1.3191352e-06 -2.7736606 0 Loop time of 0.943726 on 1 procs for 353 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77365841585 -2.77366060275 -2.77366060275 Force two-norm initial, final = 0.0112541 6.87426e-08 Force max component initial, final = 0.0079773 2.25779e-08 Final line search alpha, max atom move = 0.5 1.1289e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90468 | 0.90468 | 0.90468 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092428 | 0.0092428 | 0.0092428 | 0.0 | 0.98 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.00 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.04 Other | | 0.02941 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747292 -2.7729135 -2.7729135 2.8184236 6.2156623 -4.9029259 7.1425344 -2.7729135 0 747300 -2.772934 -2.772934 0.19795266 -1.6831627 1.157209 1.1198117 -2.772934 0 747400 -2.7729419 -2.7729419 -0.23860118 -0.094880985 -0.33101801 -0.28990454 -2.7729419 0 747500 -2.7729419 -2.7729419 0.0092825822 0.0089388441 -0.0022673613 0.021176264 -2.7729419 0 747600 -2.7729419 -2.7729419 0.00010344853 -0.0010704824 0.00054728221 0.00083354581 -2.7729419 0 747700 -2.7729419 -2.7729419 -7.6672526e-05 0.00040684344 -0.00030452653 -0.00033233449 -2.7729419 0 747800 -2.7729419 -2.7729419 -3.7061685e-06 3.5011079e-06 -5.9090573e-06 -8.710556e-06 -2.7729419 0 747900 -2.7729419 -2.7729419 -7.5897532e-08 1.11096e-08 -1.5749754e-07 -8.1304658e-08 -2.7729419 0 747999 -2.7729419 -2.7729419 1.4465154e-10 2.9434846e-11 -1.5258072e-11 4.1977786e-10 -2.7729419 0 Loop time of 2.8738 on 1 procs for 707 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77291345486 -2.77294191611 -2.77294191611 Force two-norm initial, final = 0.0150261 6.92077e-13 Force max component initial, final = 0.00988355 5.80847e-13 Final line search alpha, max atom move = 0.5 2.90424e-13 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7216 | 2.7216 | 2.7216 | 0.0 | 94.70 Neigh | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.04 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 0.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.02 Other | | 0.1296 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747999 -2.7713461 -2.7713461 5.8235011 5.9686644 -3.9540595 15.455899 -2.7713461 0 748000 -2.7713527 -2.7713527 -3.8192565 -2.9545599 -5.7399224 -2.7632871 -2.7713527 0 748100 -2.7714623 -2.7714623 0.40665155 0.16049305 0.13993426 0.91952734 -2.7714623 0 748200 -2.7714643 -2.7714643 -0.12611535 -0.20118488 -0.22493426 0.047773084 -2.7714643 0 748300 -2.7714646 -2.7714646 -0.10380761 -0.10183678 0.00021362392 -0.20979969 -2.7714646 0 748400 -2.7714648 -2.7714648 -0.025790797 -0.020700001 -0.031064289 -0.025608102 -2.7714648 0 748500 -2.7714648 -2.7714648 0.012025752 0.0075378557 0.019535241 0.0090041594 -2.7714648 0 748600 -2.7714648 -2.7714648 -0.003283435 -0.0088090985 -0.0006064739 -0.00043473277 -2.7714648 0 748700 -2.7714648 -2.7714648 0.00056521522 -0.00052759989 0.0034886551 -0.0012654095 -2.7714648 0 748800 -2.7714648 -2.7714648 0.0023268508 0.0025121321 0.0028403417 0.0016280785 -2.7714648 0 748841 -2.7714648 -2.7714648 -0.00020589321 -0.00011878301 -0.00016224242 -0.00033665421 -2.7714648 0 Loop time of 2.72595 on 1 procs for 842 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7713461394 -2.77146479918 -2.77146479918 Force two-norm initial, final = 0.0243569 5.43189e-07 Force max component initial, final = 0.0213907 4.65882e-07 Final line search alpha, max atom move = 1 4.65882e-07 Iterations, force evaluations = 842 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5833 | 2.5833 | 2.5833 | 0.0 | 94.77 Neigh | 0.0022399 | 0.0022399 | 0.0022399 | 0.0 | 0.08 Comm | 0.034951 | 0.034951 | 0.034951 | 0.0 | 1.28 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.03 Other | | 0.1045 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748841 -2.7691739 -2.7691739 8.492914 5.5133258 -3.1369789 23.102395 -2.7691739 0 748900 -2.7694071 -2.7694071 0.036616662 0.2855857 -0.20510818 0.029372466 -2.7694071 0 749000 -2.7694156 -2.7694156 -0.01724578 -0.10252539 0.18102177 -0.13023372 -2.7694156 0 749100 -2.7694162 -2.7694162 0.11139073 0.16733893 0.1659444 0.00088887211 -2.7694162 0 749200 -2.7694162 -2.7694162 0.093107592 0.12419846 0.098901553 0.056222764 -2.7694162 0 749300 -2.7694162 -2.7694162 -0.0044010606 -0.0047691986 -0.0023128497 -0.0061211335 -2.7694162 0 749400 -2.7694162 -2.7694162 0.00011755281 3.7420238e-05 0.0003061133 9.1248834e-06 -2.7694162 0 749500 -2.7694162 -2.7694162 -1.1279064e-06 -2.8311838e-05 5.8942492e-05 -3.4014373e-05 -2.7694162 0 749600 -2.7694162 -2.7694162 -3.7452863e-05 -4.7793327e-05 -1.2573497e-05 -5.1991765e-05 -2.7694162 0 749605 -2.7694162 -2.7694162 3.7780461e-05 1.7713527e-05 4.9532638e-05 4.6095219e-05 -2.7694162 0 Loop time of 1.56691 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76917390136 -2.7694162466 -2.7694162466 Force two-norm initial, final = 0.0343459 9.7505e-08 Force max component initial, final = 0.0319841 6.86175e-08 Final line search alpha, max atom move = 1 6.86175e-08 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 94.46 Neigh | 0.0024858 | 0.0024858 | 0.0024858 | 0.0 | 0.16 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 1.28 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.06335 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 749605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749605 -2.7667486 -2.7667486 9.5705585 3.5565917 -2.0576251 27.212709 -2.7667486 0 749700 -2.7670723 -2.7670723 -0.69111057 -1.1243484 -0.99466286 0.045679542 -2.7670723 0 749800 -2.767074 -2.767074 0.022877236 0.1068195 0.12172931 -0.1599171 -2.767074 0 749900 -2.767074 -2.767074 0.0062139076 0.0065028937 0.0022292162 0.0099096128 -2.767074 0 750000 -2.767074 -2.767074 -0.0008950234 -0.0019123734 0.00098073775 -0.0017534346 -2.767074 0 750100 -2.767074 -2.767074 0.00040694073 0.0015249337 0.00097408542 -0.001278197 -2.767074 0 750200 -2.767074 -2.767074 0.00050115189 0.00091661686 0.00030752367 0.00027931514 -2.767074 0 750288 -2.767074 -2.767074 0.00038660227 0.00063716085 0.00022829112 0.00029435485 -2.767074 0 Loop time of 1.43514 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76674860549 -2.76707402944 -2.76707402944 Force two-norm initial, final = 0.0395442 1.0289e-06 Force max component initial, final = 0.0376932 8.83137e-07 Final line search alpha, max atom move = 1 8.83137e-07 Iterations, force evaluations = 683 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 94.37 Neigh | 0.0043831 | 0.0043831 | 0.0043831 | 0.0 | 0.31 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 1.27 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.05745 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 750288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750288 -2.764321 -2.764321 10.7003 2.5651938 -0.4769904 30.012696 -2.764321 0 750300 -2.7646207 -2.7646207 -1.6633926 -1.6237418 -2.7445594 -0.62187652 -2.7646207 0 750400 -2.7646897 -2.7646897 -0.073321763 0.03229763 -0.4854958 0.23323288 -2.7646897 0 750500 -2.7646908 -2.7646908 0.0012351354 -0.05082098 0.066084869 -0.011558483 -2.7646908 0 750600 -2.7646908 -2.7646908 0.018239374 0.11285803 -0.091532208 0.0333923 -2.7646908 0 750700 -2.7646909 -2.7646909 0.0040071498 0.0017849111 0.001992959 0.0082435792 -2.7646909 0 750800 -2.7646909 -2.7646909 -0.0071211678 -0.014355146 -0.0038570699 -0.0031512875 -2.7646909 0 750900 -2.7646909 -2.7646909 -0.00088900757 -0.00197882 0.0028402533 -0.0035284559 -2.7646909 0 750992 -2.7646909 -2.7646909 4.6968346e-06 -2.0006134e-05 1.4623323e-05 1.9473315e-05 -2.7646909 0 Loop time of 1.47621 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 = -2.76432100283 -2.76469088353 -2.76469088353 Force two-norm initial, final = 0.0432093 6.3066e-08 Force max component initial, final = 0.0415955 2.77489e-08 Final line search alpha, max atom move = 0.5 1.38744e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 94.27 Neigh | 0.0054593 | 0.0054593 | 0.0054593 | 0.0 | 0.37 Comm | 0.018942 | 0.018942 | 0.018942 | 0.0 | 1.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.05 Other | | 0.05935 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 750992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750992 -2.7620938 -2.7620938 8.8683836 -0.15804096 -1.0656541 27.828846 -2.7620938 0 751000 -2.762322 -2.762322 -6.7688596 -9.867706 -10.50318 0.06430663 -2.762322 0 751100 -2.7624218 -2.7624218 0.46661938 -0.36729587 1.1400936 0.62706041 -2.7624218 0 751200 -2.7624232 -2.7624232 -0.055342821 -0.0015252874 -0.10732723 -0.057175941 -2.7624232 0 751300 -2.7624233 -2.7624233 -0.0012971126 0.11929416 0.032827128 -0.15601262 -2.7624233 0 751400 -2.7624233 -2.7624233 -0.01905755 -0.0020470271 -0.001749392 -0.05337623 -2.7624233 0 751500 -2.7624233 -2.7624233 -0.0020891118 0.0033331332 -0.00088964728 -0.0087108213 -2.7624233 0 751600 -2.7624233 -2.7624233 -0.00017521972 -0.00020410644 -0.00031075227 -1.0800456e-05 -2.7624233 0 751618 -2.7624233 -2.7624233 7.311477e-05 0.00024053511 0.00023713649 -0.00025832729 -2.7624233 0 Loop time of 1.29179 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7620937813 -2.76242334858 -2.76242334858 Force two-norm initial, final = 0.0400321 6.04199e-07 Force max component initial, final = 0.0385947 3.58237e-07 Final line search alpha, max atom move = 1 3.58237e-07 Iterations, force evaluations = 626 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2208 | 1.2208 | 1.2208 | 0.0 | 94.50 Neigh | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.13 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 1.28 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.04 Other | | 0.0522 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 751618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751618 -2.7601049 -2.7601049 8.2165624 -0.20688232 -0.79092079 25.64749 -2.7601049 0 751700 -2.7603801 -2.7603801 -0.34639416 -0.21279727 -0.31273619 -0.51364904 -2.7603801 0 751800 -2.7603855 -2.7603855 -0.26558619 -0.26403618 -0.37711969 -0.1556027 -2.7603855 0 751900 -2.7603859 -2.7603859 -0.018938137 -0.015192447 -0.069694046 0.028072082 -2.7603859 0 752000 -2.760386 -2.760386 -0.00024892702 -0.0024713851 0.0018898659 -0.00016526188 -2.760386 0 752100 -2.760386 -2.760386 0.00032971002 0.0010987413 -0.00058501959 0.00047540834 -2.760386 0 752200 -2.760386 -2.760386 -0.0027262897 -0.0022154248 -0.0031021477 -0.0028612967 -2.760386 0 752300 -2.760386 -2.760386 -4.1057098e-05 -0.00021980827 0.00019464745 -9.801047e-05 -2.760386 0 752400 -2.760386 -2.760386 -0.0001071438 0.00010487117 0.0002294693 -0.00065577188 -2.760386 0 752500 -2.760386 -2.760386 6.331141e-08 3.4143022e-07 -1.438528e-06 1.287032e-06 -2.760386 0 752518 -2.760386 -2.760386 3.5550059e-06 -1.6264327e-06 2.2749482e-05 -1.0458031e-05 -2.760386 0 Loop time of 2.54407 on 1 procs for 900 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76010485693 -2.76038596494 -2.76038596494 Force two-norm initial, final = 0.0369053 3.51438e-08 Force max component initial, final = 0.0355916 3.1587e-08 Final line search alpha, max atom move = 1 3.1587e-08 Iterations, force evaluations = 900 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4146 | 2.4146 | 2.4146 | 0.0 | 94.91 Neigh | 0.0026104 | 0.0026104 | 0.0026104 | 0.0 | 0.10 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 1.01 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.04 Other | | 0.1 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752518 -2.7583689 -2.7583689 7.3974179 -0.90203072 -0.37859407 23.472878 -2.7583689 0 752600 -2.7585923 -2.7585923 -0.382124 -0.81097148 0.051660094 -0.38706062 -2.7585923 0 752700 -2.7585969 -2.7585969 0.10215966 0.52738198 -0.21366169 -0.0072413175 -2.7585969 0 752800 -2.7585989 -2.7585989 -0.14844756 -0.31464451 -0.091206936 -0.039491229 -2.7585989 0 752900 -2.7585996 -2.7585996 -0.011175844 -0.0076919705 -0.0064384674 -0.019397094 -2.7585996 0 753000 -2.7585996 -2.7585996 -0.0054207041 -0.011057595 0.0024712601 -0.0076757776 -2.7585996 0 753100 -2.7585996 -2.7585996 -1.2086622e-05 -1.9171415e-05 -1.7835281e-05 7.468291e-07 -2.7585996 0 753190 -2.7585996 -2.7585996 -1.951656e-07 -2.9608022e-07 -4.7073517e-07 1.813186e-07 -2.7585996 0 Loop time of 1.72933 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75836894795 -2.75859963158 -2.75859963158 Force two-norm initial, final = 0.0337431 1.27222e-09 Force max component initial, final = 0.0325932 6.53951e-10 Final line search alpha, max atom move = 1 6.53951e-10 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6378 | 1.6378 | 1.6378 | 0.0 | 94.71 Neigh | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 0.14 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 1.19 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.04 Other | | 0.0678 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 753190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753190 -2.7586001 -2.7586001 -0.0019567763 -0.00045888811 0.00074372807 -0.0061551687 -2.7586001 0 753200 -2.7586001 -2.7586001 0.0014421057 0.0030256781 -0.0013091465 0.0026097853 -2.7586001 0 753292 -2.7586001 -2.7586001 -1.9965157e-06 -8.3865635e-06 -2.4585429e-06 4.8555592e-06 -2.7586001 0 Loop time of 0.243923 on 1 procs for 102 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 = -2.75860013296 -2.75860013298 -2.75860013298 Force two-norm initial, final = 8.91249e-06 1.82094e-08 Force max component initial, final = 8.55133e-06 1.16514e-08 Final line search alpha, max atom move = 1 1.16514e-08 Iterations, force evaluations = 102 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23143 | 0.23143 | 0.23143 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029347 | 0.0029347 | 0.0029347 | 0.0 | 1.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.05 Other | | 0.00943 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 753292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753292 -2.7568806 -2.7568806 6.705948 -0.84961623 -0.08482652 21.052287 -2.7568806 0 753300 -2.7570038 -2.7570038 -4.4433137 -5.0680234 -5.8968188 -2.3650989 -2.7570038 0 753400 -2.7570625 -2.7570625 -0.23214908 -0.24772568 0.1657239 -0.61444546 -2.7570625 0 753500 -2.7570628 -2.7570628 0.023776196 -0.007442387 -0.043936913 0.12270789 -2.7570628 0 753600 -2.7570628 -2.7570628 -0.0048054427 0.038480269 0.0041987368 -0.057095334 -2.7570628 0 753700 -2.7570628 -2.7570628 0.014646117 0.02004937 0.017704602 0.0061843789 -2.7570628 0 753800 -2.7570628 -2.7570628 -0.00034049265 -0.00098653945 -0.00081388277 0.00077894428 -2.7570628 0 753900 -2.7570628 -2.7570628 1.3381748e-05 0.00033862883 0.00024273459 -0.00054121817 -2.7570628 0 753998 -2.7570628 -2.7570628 -5.3464821e-09 6.9035753e-08 -7.149692e-08 -1.3578279e-08 -2.7570628 0 Loop time of 1.81839 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 = -2.75688063227 -2.75706282184 -2.75706282184 Force two-norm initial, final = 0.0302197 3.66447e-09 Force max component initial, final = 0.0292478 6.7342e-10 Final line search alpha, max atom move = 0.5 3.3671e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 94.60 Neigh | 0.0035021 | 0.0035021 | 0.0035021 | 0.0 | 0.19 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 1.21 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.04 Other | | 0.07175 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 753998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753998 -2.755636 -2.755636 5.6444528 -0.98130807 -0.021763029 17.936429 -2.755636 0 754000 -2.7556449 -2.7556449 0.45354935 1.9562485 1.8874463 -2.4830468 -2.7556449 0 754100 -2.7557657 -2.7557657 -0.39564285 -0.095417414 -0.19822844 -0.8932827 -2.7557657 0 754200 -2.7557691 -2.7557691 -0.25458361 -0.12887653 -0.19112825 -0.44374605 -2.7557691 0 754300 -2.7557693 -2.7557693 -0.071902538 -0.072014124 -0.040449949 -0.10324354 -2.7557693 0 754400 -2.7557694 -2.7557694 0.00027316269 0.046518154 -0.046896019 0.0011973531 -2.7557694 0 754500 -2.7557694 -2.7557694 0.018047428 0.041899666 -0.0053486568 0.017591274 -2.7557694 0 754600 -2.7557694 -2.7557694 -0.0041107478 -0.0032019822 -0.0047931081 -0.004337153 -2.7557694 0 754700 -2.7557694 -2.7557694 -0.00017462087 -0.00014264644 -0.00020054318 -0.000180673 -2.7557694 0 754800 -2.7557694 -2.7557694 -0.00068849394 -0.00083784686 -0.00050268052 -0.00072495444 -2.7557694 0 754900 -2.7557694 -2.7557694 -5.2768511e-07 -5.9203045e-07 -9.8754926e-07 -3.4756118e-09 -2.7557694 0 754924 -2.7557694 -2.7557694 2.0833647e-07 2.1753719e-07 3.8446241e-08 3.6902596e-07 -2.7557694 0 Loop time of 2.38357 on 1 procs for 926 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 = -2.75563603124 -2.75576939629 -2.75576939629 Force two-norm initial, final = 0.0257561 6.60543e-10 Force max component initial, final = 0.0249315 5.12943e-10 Final line search alpha, max atom move = 1 5.12943e-10 Iterations, force evaluations = 926 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.255 | 2.255 | 2.255 | 0.0 | 94.61 Neigh | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 0.14 Comm | 0.028779 | 0.028779 | 0.028779 | 0.0 | 1.21 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.04 Other | | 0.09527 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 754924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754924 -2.7546158 -2.7546158 4.6247578 -0.97794625 0.0081397931 14.84408 -2.7546158 0 755000 -2.7547064 -2.7547064 -0.18072779 -0.1824639 -0.2321154 -0.12760407 -2.7547064 0 755100 -2.7547082 -2.7547082 0.003103966 0.017014769 -0.0011390105 -0.0065638601 -2.7547082 0 755200 -2.7547082 -2.7547082 0.013624218 0.0053651891 0.023984103 0.011523362 -2.7547082 0 755300 -2.7547082 -2.7547082 0.00013164188 0.00021259027 9.1105e-05 9.123036e-05 -2.7547082 0 755400 -2.7547082 -2.7547082 7.0566347e-05 0.00010463195 0.00018542236 -7.8355268e-05 -2.7547082 0 755489 -2.7547082 -2.7547082 1.2941927e-05 2.0373956e-05 8.3771889e-06 1.0074637e-05 -2.7547082 0 Loop time of 2.1586 on 1 procs for 565 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75461583761 -2.75470822322 -2.75470822322 Force two-norm initial, final = 0.0213246 3.87833e-08 Force max component initial, final = 0.0206423 2.83438e-08 Final line search alpha, max atom move = 1 2.83438e-08 Iterations, force evaluations = 565 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 95.07 Neigh | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.10 Comm | 0.01689 | 0.01689 | 0.01689 | 0.0 | 0.78 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.03 Other | | 0.08668 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 755489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755489 -2.7538062 -2.7538062 3.6600223 -0.88052826 0.018645534 11.84195 -2.7538062 0 755500 -2.7538537 -2.7538537 -0.28245809 -0.16485771 -0.39621812 -0.28629842 -2.7538537 0 755600 -2.7538657 -2.7538657 0.014646688 0.20280517 0.11969915 -0.27856425 -2.7538657 0 755700 -2.7538658 -2.7538658 0.031774884 0.02203097 0.03281339 0.040480293 -2.7538658 0 755800 -2.7538658 -2.7538658 0.0010189614 -0.00085653424 0.00024074645 0.0036726719 -2.7538658 0 755900 -2.7538658 -2.7538658 0.00046089801 -0.00021735468 0.00034196951 0.0012580792 -2.7538658 0 756000 -2.7538658 -2.7538658 5.3660895e-05 8.9578289e-05 8.665418e-05 -1.5249784e-05 -2.7538658 0 756096 -2.7538658 -2.7538658 -3.745931e-07 -2.0557478e-07 -2.6469038e-07 -6.5351413e-07 -2.7538658 0 Loop time of 1.35727 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7538062075 -2.75386579716 -2.75386579716 Force two-norm initial, final = 0.0170186 1.03174e-09 Force max component initial, final = 0.0164737 9.09127e-10 Final line search alpha, max atom move = 1 9.09127e-10 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2834 | 1.2834 | 1.2834 | 0.0 | 94.55 Neigh | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.14 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 1.25 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.04 Other | | 0.05429 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756096 -2.7531948 -2.7531948 2.7509881 -0.72038591 0.01803424 8.955316 -2.7531948 0 756100 -2.753204 -2.753204 -5.9014551 -9.8244764 -10.621452 2.7415629 -2.753204 0 756200 -2.7532289 -2.7532289 0.071445532 0.37059762 -0.051606484 -0.10465455 -2.7532289 0 756300 -2.7532293 -2.7532293 -0.030080195 -0.054645684 -0.17741633 0.14182143 -2.7532293 0 756400 -2.7532294 -2.7532294 0.06961242 0.037832848 0.10935129 0.061653124 -2.7532294 0 756500 -2.7532294 -2.7532294 -0.0032878439 -0.0003730876 -0.003022712 -0.006467732 -2.7532294 0 756600 -2.7532294 -2.7532294 -0.0003276867 -0.00012314262 -0.00016780652 -0.00069211098 -2.7532294 0 756700 -2.7532294 -2.7532294 -0.00039965869 -0.00047945244 -0.00027836976 -0.00044115388 -2.7532294 0 756772 -2.7532294 -2.7532294 -1.0702321e-06 -2.8646587e-07 4.3746875e-07 -3.3616991e-06 -2.7532294 0 Loop time of 1.49162 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75319484093 -2.75322943137 -2.75322943137 Force two-norm initial, final = 0.0128743 5.62066e-09 Force max component initial, final = 0.0124618 4.67801e-09 Final line search alpha, max atom move = 1 4.67801e-09 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 94.53 Neigh | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.13 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 1.26 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.06007 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756772 -2.7527718 -2.7527718 1.8923364 -0.52097885 0.011275609 6.1867125 -2.7527718 0 756800 -2.7527877 -2.7527877 -0.26586714 -0.36109678 -0.24425123 -0.1922534 -2.7527877 0 756900 -2.7527885 -2.7527885 -0.0020094829 0.064037892 -0.14217151 0.072105171 -2.7527885 0 757000 -2.7527886 -2.7527886 0.0082162351 0.034114444 0.020562219 -0.030027958 -2.7527886 0 757100 -2.7527886 -2.7527886 -0.0026874368 -0.01638451 0.0090057013 -0.00068350183 -2.7527886 0 757200 -2.7527886 -2.7527886 0.00038904687 -0.002623325 -0.0022148547 0.0060053204 -2.7527886 0 757300 -2.7527886 -2.7527886 -3.7755621e-05 0.00010010063 6.0788243e-05 -0.00027415573 -2.7527886 0 757400 -2.7527886 -2.7527886 6.4945062e-06 5.4684752e-06 4.7423624e-06 9.2726809e-06 -2.7527886 0 757486 -2.7527886 -2.7527886 3.7219354e-09 -8.5002582e-08 -1.2296233e-07 2.1913072e-07 -2.7527886 0 Loop time of 1.68112 on 1 procs for 714 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75277184844 -2.75278862376 -2.75278862376 Force two-norm initial, final = 0.00889598 5.61079e-10 Force max component initial, final = 0.00861118 3.05006e-10 Final line search alpha, max atom move = 0.5 1.52503e-10 Iterations, force evaluations = 714 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5968 | 1.5968 | 1.5968 | 0.0 | 94.98 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 1.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.04 Other | | 0.06315 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 757486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757486 -2.7525302 -2.7525302 1.0759173 -0.30018061 0.0012790514 3.5266533 -2.7525302 0 757500 -2.7525349 -2.7525349 -0.045691463 -0.03105976 -0.070270685 -0.035743945 -2.7525349 0 757600 -2.7525357 -2.7525357 0.0011002713 -0.0026965848 0.0036447949 0.0023526039 -2.7525357 0 757700 -2.7525357 -2.7525357 0.0014795524 0.00087167779 0.0011366826 0.0024302967 -2.7525357 0 757800 -2.7525357 -2.7525357 0.00010053185 0.00016590424 7.10188e-07 0.00013498111 -2.7525357 0 757845 -2.7525357 -2.7525357 -3.7003428e-06 -3.8480414e-07 -6.4792109e-06 -4.2370132e-06 -2.7525357 0 Loop time of 0.807196 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 = -2.75253016711 -2.75253571104 -2.75253571104 Force two-norm initial, final = 0.00507113 1.56776e-08 Force max component initial, final = 0.0049095 9.02059e-09 Final line search alpha, max atom move = 0.5 4.51029e-09 Iterations, force evaluations = 359 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76539 | 0.76539 | 0.76539 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097852 | 0.0097852 | 0.0097852 | 0.0 | 1.21 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.05 Other | | 0.03158 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 757845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757845 -2.7524657 -2.7524657 0.29257082 -0.071965762 -0.010210302 0.95988851 -2.7524657 0 757900 -2.7524661 -2.7524661 0.065198846 0.15976803 0.069395224 -0.033566719 -2.7524661 0 758000 -2.7524662 -2.7524662 -0.013918584 -0.0087469877 -0.035552872 0.0025441092 -2.7524662 0 758100 -2.7524662 -2.7524662 0.0055374638 0.0092950315 0.011792824 -0.0044754637 -2.7524662 0 758200 -2.7524662 -2.7524662 0.00031446387 -0.00048256547 0.0035698765 -0.0021439194 -2.7524662 0 758300 -2.7524662 -2.7524662 -0.00014943903 -0.00021980652 0.00034110548 -0.00056961605 -2.7524662 0 758400 -2.7524662 -2.7524662 -3.2363269e-06 -2.0828592e-05 5.747048e-05 -4.6350869e-05 -2.7524662 0 758500 -2.7524662 -2.7524662 1.6620322e-06 3.7594032e-06 5.0748421e-06 -3.8481486e-06 -2.7524662 0 758556 -2.7524662 -2.7524662 -1.5043652e-07 -9.2472667e-07 -4.3432708e-07 9.0774418e-07 -2.7524662 0 Loop time of 2.27989 on 1 procs for 711 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75246574048 -2.75246615845 -2.75246615845 Force two-norm initial, final = 0.00137925 2.84433e-09 Force max component initial, final = 0.0013364 1.28748e-09 Final line search alpha, max atom move = 0.5 6.43742e-10 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1442 | 2.1442 | 2.1442 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051991 | 0.051991 | 0.051991 | 0.0 | 2.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.03 Other | | 0.08289 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758556 -2.7525776 -2.7525776 -0.46695774 0.15212569 -0.022032825 -1.5309661 -2.7525776 0 758600 -2.7525786 -2.7525786 -0.083201054 -0.14744169 -0.050401996 -0.051759474 -2.7525786 0 758700 -2.7525787 -2.7525787 -0.011072752 0.016131821 0.013211198 -0.062561274 -2.7525787 0 758800 -2.7525787 -2.7525787 0.0060714691 0.006025524 0.0068040113 0.005384872 -2.7525787 0 758900 -2.7525787 -2.7525787 2.4136492e-06 -0.0015972771 -0.00068905917 0.0022935772 -2.7525787 0 759000 -2.7525787 -2.7525787 -1.7235633e-06 -3.2677748e-06 -2.6393811e-06 7.3646592e-07 -2.7525787 0 759100 -2.7525787 -2.7525787 5.140135e-08 -2.5998065e-08 9.2534299e-08 8.7667816e-08 -2.7525787 0 759128 -2.7525787 -2.7525787 2.5768349e-07 -1.9387394e-07 6.4835265e-07 3.1857175e-07 -2.7525787 0 Loop time of 1.27406 on 1 procs for 572 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 = -2.75257758838 -2.75257867175 -2.75257867175 Force two-norm initial, final = 0.0022043 1.04401e-09 Force max component initial, final = 0.00213154 9.02657e-10 Final line search alpha, max atom move = 1 9.02657e-10 Iterations, force evaluations = 572 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015405 | 0.015405 | 0.015405 | 0.0 | 1.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.05 Other | | 0.04985 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 759128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759128 -2.7528678 -2.7528678 -1.211583 0.36180547 -0.033266552 -3.963288 -2.7528678 0 759200 -2.7528749 -2.7528749 -0.13865156 -0.077204022 -0.2967981 -0.041952558 -2.7528749 0 759300 -2.7528752 -2.7528752 0.008345601 -0.0642456 0.076346559 0.012935844 -2.7528752 0 759400 -2.7528752 -2.7528752 0.009853862 0.016467881 0.0030683079 0.010025397 -2.7528752 0 759500 -2.7528752 -2.7528752 -0.0061129942 -0.001088366 -0.0083870284 -0.0088635881 -2.7528752 0 759571 -2.7528752 -2.7528752 0.00015212452 0.00015976464 -9.0830227e-05 0.00038743914 -2.7528752 0 Loop time of 1.13735 on 1 procs for 443 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 = -2.7528678209 -2.7528752202 -2.7528752202 Force two-norm initial, final = 0.00570201 8.31526e-07 Force max component initial, final = 0.00551779 5.39401e-07 Final line search alpha, max atom move = 1 5.39401e-07 Iterations, force evaluations = 443 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 1.09 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.04 Other | | 0.04713 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 759571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759571 -2.7533416 -2.7533416 -1.9493395 0.54715429 -0.042913899 -6.352259 -2.7533416 0 759600 -2.7533584 -2.7533584 0.11688529 -0.63174441 0.97148666 0.010913625 -2.7533584 0 759700 -2.7533606 -2.7533606 -0.065140659 0.11285981 -0.25741879 -0.050862995 -2.7533606 0 759800 -2.753361 -2.753361 -0.010050757 0.050725523 -0.063660698 -0.017217096 -2.753361 0 759900 -2.753361 -2.753361 0.01612702 0.029834455 0.0007142136 0.017832393 -2.753361 0 760000 -2.753361 -2.753361 0.00020156077 0.00071417008 0.00030019178 -0.00040967953 -2.753361 0 760100 -2.753361 -2.753361 0.0004268105 0.00068290359 0.00016252594 0.00043500196 -2.753361 0 760200 -2.753361 -2.753361 -0.00088918261 -0.00054430068 -0.0017547472 -0.00036849993 -2.753361 0 760276 -2.753361 -2.753361 2.4669324e-06 9.4264379e-06 -1.9307539e-05 1.7281898e-05 -2.753361 0 Loop time of 1.64947 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 = -2.7533415973 -2.75336099265 -2.75336099265 Force two-norm initial, final = 0.00913541 4.87292e-08 Force max component initial, final = 0.00884278 2.6873e-08 Final line search alpha, max atom move = 0.5 1.34365e-08 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5607 | 1.5607 | 1.5607 | 0.0 | 94.62 Neigh | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.07 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 1.23 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.06638 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 760276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760276 -2.754007 -2.754007 -2.6878815 0.69689821 -0.049116271 -8.7114264 -2.754007 0 760300 -2.7540412 -2.7540412 0.88908205 1.122906 0.84940999 0.69493015 -2.7540412 0 760400 -2.7540437 -2.7540437 0.15796418 0.053107869 0.09633433 0.32445035 -2.7540437 0 760500 -2.7540441 -2.7540441 -0.045808222 -0.099459697 -0.059906447 0.021941479 -2.7540441 0 760600 -2.7540442 -2.7540442 -0.087764138 -0.056116379 -0.098899807 -0.10827623 -2.7540442 0 760700 -2.7540443 -2.7540443 -0.0040398297 -0.0086444122 -0.00090057155 -0.0025745053 -2.7540443 0 760800 -2.7540443 -2.7540443 -4.8251228e-05 -9.8717942e-05 -6.1318429e-06 -3.9903897e-05 -2.7540443 0 760900 -2.7540443 -2.7540443 -4.9196048e-08 -7.4527998e-08 -1.9033505e-08 -5.402664e-08 -2.7540443 0 761000 -2.7540443 -2.7540443 -3.8687294e-09 3.4868099e-09 -8.3807808e-09 -6.7122174e-09 -2.7540443 0 761094 -2.7540443 -2.7540443 -7.4800978e-11 -1.7901947e-11 -3.1108555e-10 1.0458456e-10 -2.7540443 0 Loop time of 1.84633 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75400703863 -2.75404425015 -2.75404425015 Force two-norm initial, final = 0.0125229 4.89385e-13 Force max component initial, final = 0.0121247 4.32875e-13 Final line search alpha, max atom move = 1 4.32875e-13 Iterations, force evaluations = 818 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7472 | 1.7472 | 1.7472 | 0.0 | 94.63 Neigh | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 1.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.07433 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 761094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761094 -2.7548749 -2.7548749 -3.4320927 0.79884024 -0.049484598 -11.045634 -2.7548749 0 761100 -2.7549158 -2.7549158 -0.3069909 -0.24417899 -0.66875927 -0.0080344442 -2.7549158 0 761200 -2.7549356 -2.7549356 -0.14914384 -0.22733494 -0.15656752 -0.063529048 -2.7549356 0 761300 -2.754936 -2.754936 0.042974236 0.065729533 0.045502154 0.017691021 -2.754936 0 761400 -2.754936 -2.754936 -0.0057353767 -0.0083980571 -0.0091814743 0.00037340132 -2.754936 0 761500 -2.754936 -2.754936 -0.0024037358 -0.0016008451 -0.003400958 -0.0022094043 -2.754936 0 761600 -2.754936 -2.754936 -5.5027073e-05 -0.00039064514 0.00063641069 -0.00041084676 -2.754936 0 761611 -2.754936 -2.754936 8.5246957e-05 0.00061314511 -0.00016118609 -0.00019621815 -2.754936 0 Loop time of 1.17156 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75487486128 -2.75493596697 -2.75493596697 Force two-norm initial, final = 0.0158712 9.34689e-07 Force max component initial, final = 0.0153696 8.52869e-07 Final line search alpha, max atom move = 1 8.52869e-07 Iterations, force evaluations = 517 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1085 | 1.1085 | 0.0 | 94.62 Neigh | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.09 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 1.24 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.04 Other | | 0.04689 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 761611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761611 -2.7559578 -2.7559578 -4.1845627 0.83791822 -0.039837495 -13.351769 -2.7559578 0 761700 -2.7560482 -2.7560482 -0.16833693 -0.29516361 0.12870294 -0.33855013 -2.7560482 0 761800 -2.756049 -2.756049 -0.017948673 0.019491429 -0.011157407 -0.062180043 -2.756049 0 761900 -2.756049 -2.756049 -0.0099370686 0.024116452 -0.029083114 -0.024844544 -2.756049 0 762000 -2.756049 -2.756049 0.013684906 0.014872661 0.019554142 0.0066279156 -2.756049 0 762100 -2.756049 -2.756049 0.0065293454 -0.010133729 0.013027853 0.016693912 -2.756049 0 762200 -2.756049 -2.756049 -0.0076843252 -0.019240162 -0.012117862 0.0083050481 -2.756049 0 762300 -2.756049 -2.756049 -0.0016375363 -0.00063724309 -0.0026348634 -0.0016405025 -2.756049 0 762400 -2.756049 -2.756049 -3.9592527e-06 -0.00012053686 0.00013320752 -2.4548423e-05 -2.756049 0 762415 -2.756049 -2.756049 -0.00018280339 -0.00016922862 -0.00017585706 -0.00020332448 -2.756049 0 Loop time of 1.81059 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75595777669 -2.75604904214 -2.75604904214 Force two-norm initial, final = 0.0191756 4.73628e-07 Force max component initial, final = 0.0185725 2.82827e-07 Final line search alpha, max atom move = 1 2.82827e-07 Iterations, force evaluations = 804 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7135 | 1.7135 | 1.7135 | 0.0 | 94.64 Neigh | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.06 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 1.24 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.07259 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 762415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762415 -2.7572847 -2.7572847 -4.2570594 1.7439232 0.070016312 -14.585118 -2.7572847 0 762500 -2.7574035 -2.7574035 0.12107401 -0.039797754 0.20142948 0.20159029 -2.7574035 0 762600 -2.7574037 -2.7574037 0.023441741 0.0018604346 -0.051959601 0.12042439 -2.7574037 0 762700 -2.7574038 -2.7574038 0.0050122938 0.0049241514 0.009593149 0.00051958094 -2.7574038 0 762800 -2.7574038 -2.7574038 0.0021183636 0.0064387159 -0.00184597 0.0017623449 -2.7574038 0 762900 -2.7574038 -2.7574038 0.00016673702 0.0002577276 7.5093523e-05 0.00016738995 -2.7574038 0 763000 -2.7574038 -2.7574038 -0.00018664829 -0.0010653919 -3.3698469e-05 0.00053914551 -2.7574038 0 763074 -2.7574038 -2.7574038 -8.11234e-05 -0.00011618834 -6.5757946e-05 -6.1423916e-05 -2.7574038 0 Loop time of 1.43634 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75728466439 -2.75740376458 -2.75740376458 Force two-norm initial, final = 0.0211177 2.06956e-07 Force max component initial, final = 0.0202802 1.61477e-07 Final line search alpha, max atom move = 1 1.61477e-07 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 94.65 Neigh | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.11 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 1.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.05672 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763074 -2.7588452 -2.7588452 -5.7028588 0.59988127 0.036134103 -17.744592 -2.7588452 0 763100 -2.7590012 -2.7590012 0.8857107 0.69941129 0.61599837 1.3417224 -2.7590012 0 763200 -2.7590129 -2.7590129 -0.18385671 -0.030129031 0.0062185238 -0.52765963 -2.7590129 0 763300 -2.7590142 -2.7590142 -0.066424351 -0.11181429 -0.12321683 0.03575807 -2.7590142 0 763400 -2.7590142 -2.7590142 0.019106485 0.010772116 0.011086407 0.035460933 -2.7590142 0 763500 -2.7590143 -2.7590143 -0.0011537187 -0.0037787457 -0.014364308 0.014681897 -2.7590143 0 763600 -2.7590143 -2.7590143 0.0008255976 0.0022363168 0.00070778087 -0.00046730489 -2.7590143 0 763700 -2.7590143 -2.7590143 -0.00017257824 -0.00014009905 -0.00025057967 -0.00012705601 -2.7590143 0 763800 -2.7590143 -2.7590143 -4.3375626e-06 7.9562505e-07 -5.023234e-06 -8.7850787e-06 -2.7590143 0 763825 -2.7590143 -2.7590143 -7.8993054e-07 -2.0403566e-06 6.0088495e-07 -9.3031993e-07 -2.7590143 0 Loop time of 1.76577 on 1 procs for 751 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75884516585 -2.75901428221 -2.75901428221 Force two-norm initial, final = 0.0254574 3.64268e-09 Force max component initial, final = 0.0246632 2.83422e-09 Final line search alpha, max atom move = 0.5 1.41711e-09 Iterations, force evaluations = 751 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 94.89 Neigh | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.09 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 1.18 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.06679 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763825 -2.7606576 -2.7606576 -6.7776071 -0.19428809 0.09747261 -20.236006 -2.7606576 0 763900 -2.760872 -2.760872 -0.19708317 0.6680281 -0.88726473 -0.37201289 -2.760872 0 764000 -2.7608805 -2.7608805 0.020443314 -0.10638982 0.46373636 -0.29601659 -2.7608805 0 764100 -2.7608816 -2.7608816 0.076976763 -0.083235052 0.048152967 0.26601237 -2.7608816 0 764200 -2.7608822 -2.7608822 -0.091426499 -0.088922639 -0.018936411 -0.16642045 -2.7608822 0 764300 -2.7608822 -2.7608822 -0.0034962922 0.014546216 -0.0051947271 -0.019840366 -2.7608822 0 764400 -2.7608822 -2.7608822 -3.5173309e-06 6.1478659e-06 -7.2108751e-06 -9.4889836e-06 -2.7608822 0 764500 -2.7608822 -2.7608822 -1.8983157e-06 -1.5669939e-06 -4.6149965e-06 4.8704334e-07 -2.7608822 0 764529 -2.7608822 -2.7608822 -2.3115014e-06 -3.8209688e-07 -3.9219291e-06 -2.6304784e-06 -2.7608822 0 Loop time of 1.62064 on 1 procs for 704 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 = -2.76065755779 -2.76088221911 -2.76088221911 Force two-norm initial, final = 0.0289934 7.59031e-09 Force max component initial, final = 0.0281114 5.44517e-09 Final line search alpha, max atom move = 0.5 2.72258e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5327 | 1.5327 | 1.5327 | 0.0 | 94.57 Neigh | 0.0021908 | 0.0021908 | 0.0021908 | 0.0 | 0.14 Comm | 0.020334 | 0.020334 | 0.020334 | 0.0 | 1.25 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.04 Other | | 0.06461 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764529 -2.7627637 -2.7627637 -7.1570197 -0.36262408 0.43769041 -21.546125 -2.7627637 0 764600 -2.763019 -2.763019 -0.14341645 -0.45427561 -0.22881415 0.25284041 -2.763019 0 764700 -2.763024 -2.763024 0.12616554 0.17257744 0.017825666 0.18809352 -2.763024 0 764800 -2.7630241 -2.7630241 0.0029731663 0.00046585087 0.010859 -0.0024053516 -2.7630241 0 764900 -2.7630241 -2.7630241 -5.5191784e-05 7.3350049e-05 -0.00049156119 0.00025263579 -2.7630241 0 765000 -2.7630241 -2.7630241 -0.00035601809 -0.00052321661 -0.00018250117 -0.00036233651 -2.7630241 0 765100 -2.7630241 -2.7630241 -6.7294922e-06 4.8369143e-05 -4.5828323e-05 -2.2729296e-05 -2.7630241 0 765106 -2.7630241 -2.7630241 9.1801969e-05 3.8688139e-06 9.9528986e-05 0.00017200811 -2.7630241 0 Loop time of 1.27319 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76276365344 -2.76302407686 -2.76302407686 Force two-norm initial, final = 0.0309213 2.7711e-07 Force max component initial, final = 0.0299128 2.38809e-07 Final line search alpha, max atom move = 1 2.38809e-07 Iterations, force evaluations = 577 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 94.43 Neigh | 0.0030391 | 0.0030391 | 0.0030391 | 0.0 | 0.24 Comm | 0.016076 | 0.016076 | 0.016076 | 0.0 | 1.26 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.05104 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765106 -2.7650825 -2.7650825 -7.4934468 -0.61433546 0.67863394 -22.544639 -2.7650825 0 765200 -2.7653682 -2.7653682 0.052197728 0.66349137 -0.062802702 -0.44409549 -2.7653682 0 765300 -2.7653734 -2.7653734 0.065027548 -0.067210217 0.074224687 0.18806817 -2.7653734 0 765400 -2.7653735 -2.7653735 -0.063412563 -0.010283422 -0.078252363 -0.1017019 -2.7653735 0 765500 -2.7653735 -2.7653735 0.0051547006 0.0031562969 0.016483375 -0.0041755706 -2.7653735 0 765600 -2.7653735 -2.7653735 0.0072077678 0.0082340902 0.019060298 -0.0056710847 -2.7653735 0 765700 -2.7653735 -2.7653735 0.003159059 0.01171342 -0.0010079731 -0.0012282695 -2.7653735 0 765800 -2.7653735 -2.7653735 4.1698653e-05 -0.00022712243 0.0011788555 -0.00082663712 -2.7653735 0 765900 -2.7653735 -2.7653735 -0.00026693892 -0.00028337281 -9.8515145e-05 -0.0004189288 -2.7653735 0 766000 -2.7653735 -2.7653735 5.7045166e-06 2.5447137e-06 1.339517e-05 1.1736666e-06 -2.7653735 0 766100 -2.7653735 -2.7653735 3.6321063e-07 1.6158073e-07 2.9211303e-07 6.3593814e-07 -2.7653735 0 766163 -2.7653735 -2.7653735 5.9769567e-10 6.1404768e-10 4.0934048e-10 7.6969884e-10 -2.7653735 0 Loop time of 2.47875 on 1 procs for 1057 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76508246303 -2.76537353657 -2.76537353657 Force two-norm initial, final = 0.0323843 1.82863e-11 Force max component initial, final = 0.0312794 4.4124e-12 Final line search alpha, max atom move = 0.5 2.2062e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.35 | 2.35 | 2.35 | 0.0 | 94.81 Neigh | 0.0027947 | 0.0027947 | 0.0027947 | 0.0 | 0.11 Comm | 0.029488 | 0.029488 | 0.029488 | 0.0 | 1.19 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.04 Other | | 0.0952 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 766163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766163 -2.7674992 -2.7674992 -7.8207029 -1.9139794 1.0728458 -22.620975 -2.7674992 0 766200 -2.767748 -2.767748 1.3085154 -0.30759196 2.5564843 1.6766539 -2.767748 0 766300 -2.7677873 -2.7677873 0.34948203 1.1543551 -0.82689708 0.72098808 -2.7677873 0 766400 -2.7677981 -2.7677981 0.0038535228 -0.29063157 -0.096623872 0.39881602 -2.7677981 0 766500 -2.7677984 -2.7677984 0.012127158 0.052969119 0.018138379 -0.034726023 -2.7677984 0 766600 -2.7677985 -2.7677985 -0.0030467506 -0.0016310542 0.0023987194 -0.0099079172 -2.7677985 0 766700 -2.7677985 -2.7677985 -0.0016973504 -0.00061921009 -0.0013786418 -0.0030941991 -2.7677985 0 766800 -2.7677985 -2.7677985 -0.00016274735 -6.7321381e-06 2.457326e-05 -0.00050608316 -2.7677985 0 766806 -2.7677985 -2.7677985 0.00013745454 0.00012926512 0.0001649381 0.00011816042 -2.7677985 0 Loop time of 2.48254 on 1 procs for 643 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76749923886 -2.76779845389 -2.76779845389 Force two-norm initial, final = 0.0326304 3.37318e-07 Force max component initial, final = 0.0313656 2.2856e-07 Final line search alpha, max atom move = 1 2.2856e-07 Iterations, force evaluations = 643 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2987 | 2.2987 | 2.2987 | 0.0 | 92.59 Neigh | 0.01606 | 0.01606 | 0.01606 | 0.0 | 0.65 Comm | 0.038734 | 0.038734 | 0.038734 | 0.0 | 1.56 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.03 Other | | 0.1283 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 766806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766806 -2.7698462 -2.7698462 -7.4444224 -3.0286766 1.7994325 -21.104023 -2.7698462 0 766900 -2.7701081 -2.7701081 -0.16189016 0.17679095 0.027229928 -0.68969136 -2.7701081 0 767000 -2.7701113 -2.7701113 -0.014498299 0.017225581 -0.30614952 0.24542904 -2.7701113 0 767100 -2.7701119 -2.7701119 -0.083158642 0.023529592 0.0032806855 -0.2762862 -2.7701119 0 767200 -2.770112 -2.770112 -0.0044642869 -0.016164048 0.01156766 -0.008796472 -2.770112 0 767300 -2.770112 -2.770112 -5.3742733e-05 0.00022388394 -0.00025905251 -0.00012605963 -2.770112 0 767400 -2.770112 -2.770112 -1.962316e-06 5.1460727e-06 -9.9963364e-06 -1.0366841e-06 -2.770112 0 767500 -2.770112 -2.770112 -6.121696e-08 3.1887144e-07 -7.3459393e-07 2.3207161e-07 -2.770112 0 767538 -2.770112 -2.770112 -6.5715956e-08 -7.5857568e-08 -1.3459915e-07 1.3308851e-08 -2.770112 0 Loop time of 1.5945 on 1 procs for 732 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 = -2.76984620834 -2.7701119949 -2.7701119949 Force two-norm initial, final = 0.0307203 3.30754e-10 Force max component initial, final = 0.0292441 1.86396e-10 Final line search alpha, max atom move = 0.5 9.31981e-11 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 94.42 Neigh | 0.0049281 | 0.0049281 | 0.0049281 | 0.0 | 0.31 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 1.25 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.04 Other | | 0.0632 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 767538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767538 -2.7718785 -2.7718785 -6.3536377 -4.2331628 2.8233696 -17.65112 -2.7718785 0 767600 -2.7720487 -2.7720487 0.78656903 0.14824216 1.208955 1.0025099 -2.7720487 0 767700 -2.7720609 -2.7720609 -0.18472316 -0.40597838 0.48990011 -0.6380912 -2.7720609 0 767800 -2.7720627 -2.7720627 -0.10453102 -0.15740753 0.041905034 -0.19809057 -2.7720627 0 767900 -2.772063 -2.772063 -0.00030168785 0.020880567 -0.012350242 -0.0094353887 -2.772063 0 768000 -2.772063 -2.772063 -0.0004321418 -0.0043073537 0.013668014 -0.010657086 -2.772063 0 768100 -2.772063 -2.772063 0.026257058 0.029314269 0.018416732 0.031040174 -2.772063 0 768200 -2.772063 -2.772063 0.00029882344 -0.0013910503 0.00089163671 0.0013958839 -2.772063 0 768300 -2.772063 -2.772063 0.0011028521 0.0010826407 0.0013706343 0.00085528119 -2.772063 0 768310 -2.772063 -2.772063 1.2750843e-05 -0.00010953206 9.9725915e-05 4.8058673e-05 -2.772063 0 Loop time of 1.66906 on 1 procs for 772 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 = -2.77187847643 -2.77206303114 -2.77206303114 Force two-norm initial, final = 0.0263448 2.73092e-07 Force max component initial, final = 0.024445 1.51625e-07 Final line search alpha, max atom move = 0.5 7.58127e-08 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5797 | 1.5797 | 1.5797 | 0.0 | 94.65 Neigh | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 0.15 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 1.24 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.05 Other | | 0.06538 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 768310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768310 -2.7732923 -2.7732923 -4.5639672 -5.3686589 3.68618 -12.009423 -2.7732923 0 768400 -2.7733769 -2.7733769 -0.34882745 -0.1139455 -0.663152 -0.26938484 -2.7733769 0 768500 -2.7733773 -2.7733773 0.043031618 -0.021777501 0.038581152 0.1122912 -2.7733773 0 768600 -2.7733773 -2.7733773 0.020599001 0.010648847 -0.0020231217 0.053171279 -2.7733773 0 768700 -2.7733773 -2.7733773 0.01401475 -0.06098267 0.031332404 0.071694517 -2.7733773 0 768800 -2.7733773 -2.7733773 -0.0023611358 -0.00080140911 -0.0027913859 -0.0034906123 -2.7733773 0 768900 -2.7733773 -2.7733773 0.0050093501 0.007624348 0.0041474326 0.0032562698 -2.7733773 0 769000 -2.7733773 -2.7733773 -0.00010650263 -0.00012939292 -0.00019391597 3.8010067e-06 -2.7733773 0 769016 -2.7733773 -2.7733773 -1.182201e-05 -1.2256838e-05 -1.0572649e-05 -1.2636543e-05 -2.7733773 0 Loop time of 1.59139 on 1 procs for 706 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77329234346 -2.77337732704 -2.77337732704 Force two-norm initial, final = 0.0194924 1.31753e-07 Force max component initial, final = 0.0166245 3.28247e-08 Final line search alpha, max atom move = 0.5 1.64124e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 93.14 Neigh | 0.0026064 | 0.0026064 | 0.0026064 | 0.0 | 0.16 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 1.17 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.04 Other | | 0.08705 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 769016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769016 -2.7738965 -2.7738965 -2.0177739 -5.9063108 4.8373457 -4.9843565 -2.7738965 0 769100 -2.7739123 -2.7739123 -0.032815206 -0.068794764 0.014394469 -0.044045324 -2.7739123 0 769200 -2.7739124 -2.7739124 -0.014954902 0.0042324491 -0.021356249 -0.027740906 -2.7739124 0 769300 -2.7739124 -2.7739124 -0.00020406448 0.00017747198 -0.0008671587 7.7493295e-05 -2.7739124 0 769371 -2.7739124 -2.7739124 -1.6688563e-07 -1.754324e-07 1.6367448e-07 -4.8889896e-07 -2.7739124 0 Loop time of 0.835708 on 1 procs for 355 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77389653825 -2.7739123979 -2.7739123979 Force two-norm initial, final = 0.0127718 5.78523e-08 Force max component initial, final = 0.0081736 1.11197e-08 Final line search alpha, max atom move = 0.5 5.55984e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78478 | 0.78478 | 0.78478 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091588 | 0.0091588 | 0.0091588 | 0.0 | 1.10 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.04 Other | | 0.04136 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769371 -2.7737197 -2.7737197 0.6839287 -5.734145 5.9775215 1.8084096 -2.7737197 0 769400 -2.7737235 -2.7737235 0.15907152 0.09009047 0.33319588 0.053928208 -2.7737235 0 769500 -2.7737237 -2.7737237 -0.00013638084 -0.020074217 0.0053338424 0.014331232 -2.7737237 0 769600 -2.7737237 -2.7737237 -0.0013909692 0.00079317557 2.0299268e-05 -0.0049863825 -2.7737237 0 769700 -2.7737237 -2.7737237 0.0022642858 0.0018409904 0.002609157 0.0023427099 -2.7737237 0 769800 -2.7737237 -2.7737237 -2.0308698e-06 -2.7584146e-06 -2.0568472e-06 -1.2773477e-06 -2.7737237 0 769881 -2.7737237 -2.7737237 2.6304702e-08 7.1442677e-08 2.8190288e-08 -2.071886e-08 -2.7737237 0 Loop time of 1.30208 on 1 procs for 510 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77371972441 -2.77372365537 -2.77372365537 Force two-norm initial, final = 0.0117536 1.40949e-10 Force max component initial, final = 0.00827113 9.88869e-11 Final line search alpha, max atom move = 1 9.88869e-11 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 1.06 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.04 Other | | 0.04451 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769881 -2.7730128 -2.7730128 2.7262493 -4.7569774 6.1532895 6.7824359 -2.7730128 0 769900 -2.7730344 -2.7730344 0.94370391 0.061034803 0.83733875 1.9327382 -2.7730344 0 770000 -2.7730382 -2.7730382 -0.26766491 -0.034119231 -0.31268948 -0.45618602 -2.7730382 0 770100 -2.7730385 -2.7730385 0.017721055 0.00042386499 -0.0060299803 0.058769279 -2.7730385 0 770200 -2.7730385 -2.7730385 -0.0084549466 -0.030014918 0.013936223 -0.0092861446 -2.7730385 0 770300 -2.7730385 -2.7730385 0.0010638087 -0.0077390795 0.0029914294 0.0079390763 -2.7730385 0 770400 -2.7730385 -2.7730385 -0.00062288887 0.00059538971 -0.0013643901 -0.0010996662 -2.7730385 0 770500 -2.7730385 -2.7730385 2.7526834e-06 -4.2036747e-06 -1.0098414e-05 2.2560139e-05 -2.7730385 0 770587 -2.7730385 -2.7730385 -7.0374537e-08 -1.9451127e-07 3.7053689e-08 -5.3666031e-08 -2.7730385 0 Loop time of 1.60881 on 1 procs for 706 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77301282384 -2.77303846858 -2.77303846858 Force two-norm initial, final = 0.0145328 6.59039e-09 Force max component initial, final = 0.00938527 1.11315e-09 Final line search alpha, max atom move = 0.5 5.56573e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5111 | 1.5111 | 1.5111 | 0.0 | 93.93 Neigh | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.07 Comm | 0.03509 | 0.03509 | 0.03509 | 0.0 | 2.18 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.04 Other | | 0.06067 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 770587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770587 -2.7720577 -2.7720577 3.5284629 -4.4409575 5.7541094 9.2722368 -2.7720577 0 770600 -2.772095 -2.772095 -0.22007571 1.1179424 -0.85520824 -0.92296126 -2.772095 0 770700 -2.7721021 -2.7721021 -0.077988928 -0.049411356 0.2367641 -0.42131953 -2.7721021 0 770800 -2.7721026 -2.7721026 -0.034168275 -0.069953205 -0.012845317 -0.019706304 -2.7721026 0 770900 -2.7721027 -2.7721027 -0.009289875 -0.014985208 -0.025285808 0.012401391 -2.7721027 0 771000 -2.7721027 -2.7721027 -0.010727168 -0.013659012 -0.013186301 -0.0053361908 -2.7721027 0 771100 -2.7721027 -2.7721027 0.010041519 0.012430625 0.010005112 0.0076888192 -2.7721027 0 771200 -2.7721027 -2.7721027 -0.00010886255 -0.00012444696 -9.2576301e-05 -0.0001095644 -2.7721027 0 771274 -2.7721027 -2.7721027 4.8431645e-05 8.983458e-05 6.1691286e-05 -6.2309317e-06 -2.7721027 0 Loop time of 1.46571 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 = -2.77205771151 -2.77210267606 -2.77210267606 Force two-norm initial, final = 0.0167136 1.62109e-07 Force max component initial, final = 0.0128326 1.24381e-07 Final line search alpha, max atom move = 1 1.24381e-07 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3853 | 1.3853 | 1.3853 | 0.0 | 94.51 Neigh | 0.003056 | 0.003056 | 0.003056 | 0.0 | 0.21 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 1.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.04 Other | | 0.05822 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 771274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771274 -2.7710728 -2.7710728 3.7226321 -3.5751425 4.9767308 9.7663079 -2.7710728 0 771300 -2.7711162 -2.7711162 0.97271331 1.3001759 0.96906226 0.64890172 -2.7711162 0 771400 -2.7711206 -2.7711206 0.098332039 -0.35284427 0.42110695 0.22673344 -2.7711206 0 771500 -2.7711213 -2.7711213 -0.061374131 -0.032169648 -0.10914636 -0.042806386 -2.7711213 0 771600 -2.7711213 -2.7711213 -0.016700313 0.004577003 -0.014824413 -0.039853528 -2.7711213 0 771700 -2.7711213 -2.7711213 0.019505545 0.017379854 0.017414374 0.023722406 -2.7711213 0 771800 -2.7711213 -2.7711213 -0.0023163529 -0.002286532 -0.0017925017 -0.0028700251 -2.7711213 0 771900 -2.7711213 -2.7711213 0.0011896049 0.0016862457 0.0012686935 0.00061387531 -2.7711213 0 771978 -2.7711213 -2.7711213 9.5476231e-06 4.1745067e-05 2.4472584e-05 -3.7574782e-05 -2.7711213 0 Loop time of 1.70088 on 1 procs for 704 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7710728013 -2.77112132449 -2.77112132449 Force two-norm initial, final = 0.016415 1.19144e-07 Force max component initial, final = 0.0135192 5.78077e-08 Final line search alpha, max atom move = 0.5 2.89038e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6169 | 1.6169 | 1.6169 | 0.0 | 95.06 Neigh | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.12 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 1.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.04 Other | | 0.06185 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771978 -2.7701925 -2.7701925 3.3683842 -2.7318646 4.0074882 8.8295289 -2.7701925 0 772000 -2.7702263 -2.7702263 -0.71052991 0.40148039 -0.13002365 -2.4030465 -2.7702263 0 772100 -2.7702316 -2.7702316 -0.008159392 0.061363643 -0.30909558 0.22325376 -2.7702316 0 772200 -2.7702317 -2.7702317 0.0064548084 -0.012710228 -0.0035060041 0.035580657 -2.7702317 0 772300 -2.7702317 -2.7702317 0.0026422961 0.0054843064 0.0077409278 -0.0052983458 -2.7702317 0 772400 -2.7702317 -2.7702317 0.0043572313 0.016609142 0.0038106445 -0.0073480925 -2.7702317 0 772500 -2.7702317 -2.7702317 0.00051179904 4.0838123e-06 0.00054849054 0.00098282276 -2.7702317 0 772564 -2.7702317 -2.7702317 1.0495522e-05 4.4643287e-05 -7.4354212e-05 6.1197492e-05 -2.7702317 0 Loop time of 1.84454 on 1 procs for 586 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77019253325 -2.77023174322 -2.77023174322 Force two-norm initial, final = 0.0143666 1.72243e-07 Force max component initial, final = 0.0122251 1.02964e-07 Final line search alpha, max atom move = 1 1.02964e-07 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 93.48 Neigh | 0.0020072 | 0.0020072 | 0.0020072 | 0.0 | 0.11 Comm | 0.031379 | 0.031379 | 0.031379 | 0.0 | 1.70 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.03 Other | | 0.08611 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772564 -2.7694921 -2.7694921 3.2166459 -1.9335413 2.9734042 8.6100749 -2.7694921 0 772600 -2.7695197 -2.7695197 0.48704595 0.57035653 0.3791676 0.51161373 -2.7695197 0 772700 -2.7695211 -2.7695211 -0.015246509 -0.038729109 -0.030672151 0.023661734 -2.7695211 0 772800 -2.7695211 -2.7695211 -0.00051309554 -0.00086698268 -0.00052545279 -0.00014685114 -2.7695211 0 772900 -2.7695211 -2.7695211 -5.2008954e-06 -2.573189e-06 -2.4500842e-07 -1.2784489e-05 -2.7695211 0 773000 -2.7695211 -2.7695211 8.4068351e-06 7.9938843e-06 3.1909713e-05 -1.4683092e-05 -2.7695211 0 773100 -2.7695211 -2.7695211 -8.6313654e-08 -4.7625018e-06 -2.5525366e-06 7.0560974e-06 -2.7695211 0 773154 -2.7695211 -2.7695211 1.0053973e-06 3.3616879e-07 4.2948083e-07 2.2505423e-06 -2.7695211 0 Loop time of 1.26499 on 1 procs for 590 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 = -2.76949211819 -2.76952112729 -2.76952112729 Force two-norm initial, final = 0.013194 3.26942e-09 Force max component initial, final = 0.0119237 3.11654e-09 Final line search alpha, max atom move = 1 3.11654e-09 Iterations, force evaluations = 590 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1956 | 1.1956 | 1.1956 | 0.0 | 94.51 Neigh | 0.0023389 | 0.0023389 | 0.0023389 | 0.0 | 0.18 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 1.26 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.05 Other | | 0.05037 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773154 -2.7690178 -2.7690178 1.6350562 -1.4869664 1.7305192 4.6616157 -2.7690178 0 773200 -2.7690287 -2.7690287 -0.0091864696 -0.07169688 0.058861602 -0.014724131 -2.7690287 0 773300 -2.7690288 -2.7690288 -0.0063798059 -0.0067182276 -0.0059702538 -0.0064509363 -2.7690288 0 773400 -2.7690288 -2.7690288 -0.00092040599 -0.0012443095 -0.00071752385 -0.00079938468 -2.7690288 0 773422 -2.7690288 -2.7690288 7.4208387e-05 0.00026198853 -9.9792495e-05 6.0429127e-05 -2.7690288 0 Loop time of 0.561729 on 1 procs for 268 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 = -2.7690178222 -2.76902882704 -2.76902882704 Force two-norm initial, final = 0.00740858 4.74634e-07 Force max component initial, final = 0.00645695 3.62943e-07 Final line search alpha, max atom move = 0.5 1.81472e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53172 | 0.53172 | 0.53172 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071073 | 0.0071073 | 0.0071073 | 0.0 | 1.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.05 Other | | 0.02257 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 773422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773422 -2.7687826 -2.7687826 0.69171938 -0.82008666 0.70118878 2.194056 -2.7687826 0 773500 -2.768785 -2.768785 0.024175081 0.021569924 0.026896945 0.024058372 -2.768785 0 773600 -2.768785 -2.768785 -0.00050832766 -0.0014696111 -0.00074201975 0.00068664788 -2.768785 0 773700 -2.768785 -2.768785 -0.00029999544 8.8611939e-05 7.9757245e-05 -0.0010683555 -2.768785 0 773778 -2.768785 -2.768785 2.521193e-06 6.910112e-06 -4.7281949e-06 5.3816619e-06 -2.768785 0 Loop time of 0.758048 on 1 procs for 356 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 = -2.76878258536 -2.76878501863 -2.76878501863 Force two-norm initial, final = 0.0034876 1.29584e-07 Force max component initial, final = 0.00303938 2.75674e-08 Final line search alpha, max atom move = 0.5 1.37837e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71832 | 0.71832 | 0.71832 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092869 | 0.0092869 | 0.0092869 | 0.0 | 1.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.05 Other | | 0.03003 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773778 -2.7687884 -2.7687884 -0.076419008 0.096864947 -0.074518496 -0.25160347 -2.7687884 0 773800 -2.7687885 -2.7687885 -0.010652257 0.0043515293 0.016220575 -0.052528875 -2.7687885 0 773900 -2.7687885 -2.7687885 -0.0012519002 -0.0019459741 -0.0015390346 -0.00027069171 -2.7687885 0 774000 -2.7687885 -2.7687885 4.1251454e-06 4.1567329e-07 -4.2759232e-06 1.6235686e-05 -2.7687885 0 774002 -2.7687885 -2.7687885 1.7696649e-05 4.0831189e-05 6.4021679e-05 -5.1762921e-05 -2.7687885 0 Loop time of 0.513991 on 1 procs for 224 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76878841547 -2.76878845658 -2.76878845658 Force two-norm initial, final = 0.00040378 1.30535e-07 Force max component initial, final = 0.000348557 8.86914e-08 Final line search alpha, max atom move = 1 8.86914e-08 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48914 | 0.48914 | 0.48914 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058568 | 0.0058568 | 0.0058568 | 0.0 | 1.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.04 Other | | 0.01873 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774002 -2.7690358 -2.7690358 -0.820069 0.9956897 -0.82882913 -2.6270676 -2.7690358 0 774100 -2.7690395 -2.7690395 -0.15187416 -0.17059913 -0.11272187 -0.17230147 -2.7690395 0 774200 -2.7690395 -2.7690395 0.00092911194 0.0029779592 0.0018699476 -0.002060571 -2.7690395 0 774300 -2.7690395 -2.7690395 0.00058715962 0.00053768615 0.00021782932 0.0010059634 -2.7690395 0 774326 -2.7690395 -2.7690395 0.00036579298 0.00021197715 -6.4958756e-05 0.00095036053 -2.7690395 0 Loop time of 0.714682 on 1 procs for 324 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76903575538 -2.76903952358 -2.76903952358 Force two-norm initial, final = 0.0041866 1.36553e-06 Force max component initial, final = 0.00363937 1.3166e-06 Final line search alpha, max atom move = 1 1.3166e-06 Iterations, force evaluations = 324 647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67683 | 0.67683 | 0.67683 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008831 | 0.008831 | 0.008831 | 0.0 | 1.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.05 Other | | 0.02862 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 774326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774326 -2.7695248 -2.7695248 -2.0434528 1.4173016 -2.1749494 -5.3727105 -2.7695248 0 774400 -2.769539 -2.769539 0.01936067 -0.19802042 -0.025301022 0.28140345 -2.769539 0 774500 -2.7695393 -2.7695393 -0.0032516239 0.0083683183 -0.013033203 -0.0050899868 -2.7695393 0 774600 -2.7695393 -2.7695393 -0.0063520948 -0.0088291055 0.00020990672 -0.010437086 -2.7695393 0 774700 -2.7695393 -2.7695393 -5.5910348e-05 1.7525466e-05 -3.19098e-06 -0.00018206553 -2.7695393 0 774800 -2.7695393 -2.7695393 8.2083305e-05 0.00015874605 6.6897546e-05 2.0606317e-05 -2.7695393 0 774845 -2.7695393 -2.7695393 -9.3192485e-06 -6.986571e-06 1.0950727e-06 -2.2066247e-05 -2.7695393 0 Loop time of 1.08644 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76952481064 -2.76953933233 -2.76953933233 Force two-norm initial, final = 0.00849367 4.09741e-08 Force max component initial, final = 0.00744258 3.05681e-08 Final line search alpha, max atom move = 1 3.05681e-08 Iterations, force evaluations = 519 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 94.45 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.07 Comm | 0.013642 | 0.013642 | 0.013642 | 0.0 | 1.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.05 Other | | 0.04522 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774845 -2.7702499 -2.7702499 -2.2849667 2.6247525 -2.9867233 -6.4929292 -2.7702499 0 774900 -2.7702747 -2.7702747 0.14254356 0.092296863 0.77282318 -0.43748938 -2.7702747 0 775000 -2.770275 -2.770275 0.035999895 0.00757099 0.082334367 0.018094326 -2.770275 0 775100 -2.770275 -2.770275 4.7215429e-05 -0.00014796214 0.00023801194 5.1596484e-05 -2.770275 0 775146 -2.770275 -2.770275 1.9238508e-05 -2.5640852e-05 5.0661418e-05 3.2694957e-05 -2.770275 0 Loop time of 0.64859 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77024993135 -2.77027501384 -2.77027501384 Force two-norm initial, final = 0.0108739 9.11205e-08 Force max component initial, final = 0.00899315 7.01625e-08 Final line search alpha, max atom move = 1 7.01625e-08 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61213 | 0.61213 | 0.61213 | 0.0 | 94.38 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.25 Comm | 0.0082607 | 0.0082607 | 0.0082607 | 0.0 | 1.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.05 Other | | 0.02625 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775146 -2.7711362 -2.7711362 -3.1729773 2.6726537 -3.8204976 -8.3710881 -2.7711362 0 775200 -2.7711744 -2.7711744 -0.67953349 -0.54148752 -1.0080549 -0.48905803 -2.7711744 0 775300 -2.7711757 -2.7711757 -0.050524197 -0.075394138 -0.029470347 -0.046708107 -2.7711757 0 775400 -2.7711757 -2.7711757 -0.024793778 -0.019526021 -0.027598403 -0.027256909 -2.7711757 0 775500 -2.7711757 -2.7711757 -3.4131455e-06 -3.2641859e-07 -1.307344e-05 3.1604221e-06 -2.7711757 0 775544 -2.7711757 -2.7711757 -3.329124e-05 -4.1270357e-05 -5.3262807e-05 -5.3405578e-06 -2.7711757 0 Loop time of 0.863824 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.77113618222 -2.77117569064 -2.77117569064 Force two-norm initial, final = 0.0136628 1.05919e-07 Force max component initial, final = 0.0115927 7.37507e-08 Final line search alpha, max atom move = 0.5 3.68754e-08 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81696 | 0.81696 | 0.81696 | 0.0 | 94.57 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.14 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 1.26 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.04 Other | | 0.03439 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775544 -2.7721064 -2.7721064 -3.7434537 2.8089534 -4.6364439 -9.4028707 -2.7721064 0 775600 -2.772151 -2.772151 -0.44195467 -0.37944119 -0.78485641 -0.16156641 -2.772151 0 775700 -2.772154 -2.772154 -0.10740415 -0.14085463 0.08742829 -0.26878611 -2.772154 0 775800 -2.7721545 -2.7721545 0.044552863 0.10112084 0.026005559 0.0065321889 -2.7721545 0 775900 -2.7721545 -2.7721545 -0.0029859227 -0.0053793792 0.00092253459 -0.0045009234 -2.7721545 0 776000 -2.7721545 -2.7721545 -0.00058836562 -0.00040723008 -0.00060548996 -0.00075237683 -2.7721545 0 776100 -2.7721545 -2.7721545 -7.327724e-05 1.5969544e-05 -0.00020320594 -3.2595325e-05 -2.7721545 0 776142 -2.7721545 -2.7721545 -0.00010340886 -0.00019270847 -3.1623317e-05 -8.5894788e-05 -2.7721545 0 Loop time of 1.25397 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77210635071 -2.77215450452 -2.77215450452 Force two-norm initial, final = 0.0154378 2.97315e-07 Force max component initial, final = 0.0130189 2.66715e-07 Final line search alpha, max atom move = 1 2.66715e-07 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 94.52 Neigh | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.13 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 1.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.04 Other | | 0.05066 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776142 -2.773007 -2.773007 -3.0817763 4.2229504 -5.3308206 -8.1374585 -2.773007 0 776200 -2.7730452 -2.7730452 -0.28167545 -0.1376629 -0.13075305 -0.57661041 -2.7730452 0 776300 -2.7730458 -2.7730458 -0.023734404 -0.072194754 0.029815428 -0.028823886 -2.7730458 0 776400 -2.7730458 -2.7730458 -0.0047166687 -0.012700287 0.012077853 -0.013527572 -2.7730458 0 776500 -2.7730458 -2.7730458 4.5949564e-05 0.0027114231 0.0014264383 -0.0040000127 -2.7730458 0 776600 -2.7730458 -2.7730458 -0.0074500815 -0.011073504 0.0011554418 -0.012432182 -2.7730458 0 776700 -2.7730458 -2.7730458 0.00077710278 -0.0017609225 0.0015293585 0.0025628724 -2.7730458 0 776800 -2.7730458 -2.7730458 1.7406992e-05 1.1573385e-05 0.00011102223 -7.0374643e-05 -2.7730458 0 776848 -2.7730458 -2.7730458 -1.4259011e-06 -1.1610823e-06 -1.5111248e-06 -1.6054962e-06 -2.7730458 0 Loop time of 1.49344 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 = -2.77300695384 -2.77304583453 -2.77304583453 Force two-norm initial, final = 0.0150252 4.54188e-08 Force max component initial, final = 0.0112641 8.03354e-09 Final line search alpha, max atom move = 0.5 4.01677e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 94.66 Neigh | 0.0022054 | 0.0022054 | 0.0022054 | 0.0 | 0.15 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 1.23 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.05834 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776848 -2.7736114 -2.7736114 -2.2086332 4.5665762 -5.7527327 -5.439743 -2.7736114 0 776900 -2.7736292 -2.7736292 0.41374328 0.01127469 0.6685175 0.56143764 -2.7736292 0 777000 -2.7736298 -2.7736298 0.017056782 -0.0015571308 0.047178727 0.0055487514 -2.7736298 0 777100 -2.7736298 -2.7736298 0.0015348415 -0.0050145586 0.016262226 -0.0066431434 -2.7736298 0 777200 -2.7736298 -2.7736298 7.8045982e-05 0.00060962822 0.0004735791 -0.00084906937 -2.7736298 0 777300 -2.7736298 -2.7736298 0.00011231346 6.0224093e-05 0.00023622181 4.0494464e-05 -2.7736298 0 Loop time of 0.989345 on 1 procs for 452 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77361137444 -2.77362977054 -2.77362977054 Force two-norm initial, final = 0.0128317 3.97677e-07 Force max component initial, final = 0.00796154 3.26948e-07 Final line search alpha, max atom move = 1 3.26948e-07 Iterations, force evaluations = 452 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92511 | 0.92511 | 0.92511 | 0.0 | 93.51 Neigh | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.20 Comm | 0.024168 | 0.024168 | 0.024168 | 0.0 | 2.44 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.04 Other | | 0.03761 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777300 -2.7736529 -2.7736529 -0.081162787 5.7346077 -5.7604968 -0.21759929 -2.7736529 0 777400 -2.7736551 -2.7736551 -0.0080718874 -0.010283989 -0.0093511083 -0.0045805649 -2.7736551 0 777500 -2.7736551 -2.7736551 3.9755557e-05 0.00027771512 0.00030128872 -0.00045973717 -2.7736551 0 777574 -2.7736551 -2.7736551 5.5869124e-06 9.205711e-06 8.7513077e-06 -1.1962815e-06 -2.7736551 0 Loop time of 0.606768 on 1 procs for 274 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 = -2.77365293391 -2.77365509934 -2.77365509934 Force two-norm initial, final = 0.011252 1.81582e-08 Force max component initial, final = 0.0079712 1.27351e-08 Final line search alpha, max atom move = 1 1.27351e-08 Iterations, force evaluations = 274 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57492 | 0.57492 | 0.57492 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074518 | 0.0074518 | 0.0074518 | 0.0 | 1.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.04 Other | | 0.02409 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777574 -2.7728982 -2.7728982 2.8530264 6.2152815 -4.8929965 7.2367943 -2.7728982 0 777600 -2.7729256 -2.7729256 0.22355991 0.22047411 0.61584439 -0.16563875 -2.7729256 0 777700 -2.7729273 -2.7729273 0.099944741 0.051180643 0.18031741 0.068336165 -2.7729273 0 777800 -2.7729274 -2.7729274 0.015501142 0.0087633153 0.027507008 0.010233103 -2.7729274 0 777900 -2.7729274 -2.7729274 0.0037050785 0.0042217018 0.0038042301 0.0030893035 -2.7729274 0 778000 -2.7729274 -2.7729274 4.0948608e-05 -0.00013461722 0.00015056405 0.00010689899 -2.7729274 0 778100 -2.7729274 -2.7729274 5.2665647e-05 0.00012210159 1.1334354e-05 2.4560995e-05 -2.7729274 0 778143 -2.7729274 -2.7729274 2.0980145e-07 -2.2192469e-06 5.0209816e-06 -2.1723304e-06 -2.7729274 0 Loop time of 1.31631 on 1 procs for 569 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77289821989 -2.77292736473 -2.77292736473 Force two-norm initial, final = 0.0151129 9.21045e-09 Force max component initial, final = 0.010014 6.95074e-09 Final line search alpha, max atom move = 1 6.95074e-09 Iterations, force evaluations = 569 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 92.57 Neigh | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.09 Comm | 0.031028 | 0.031028 | 0.031028 | 0.0 | 2.36 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.04 Other | | 0.065 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778143 -2.7713222 -2.7713222 5.8567033 5.9602829 -3.9397947 15.549622 -2.7713222 0 778200 -2.77144 -2.77144 -0.43700787 -1.5615162 -0.31075235 0.56124492 -2.77144 0 778300 -2.7714421 -2.7714421 0.046777091 -0.12842774 0.084141018 0.18461799 -2.7714421 0 778400 -2.7714422 -2.7714422 0.021347745 0.028002058 0.018892833 0.017148342 -2.7714422 0 778500 -2.7714422 -2.7714422 -0.018412888 -0.017337468 -0.014650657 -0.02325054 -2.7714422 0 778600 -2.7714422 -2.7714422 1.1142322e-05 -0.0032163388 0.0010186482 0.0022311175 -2.7714422 0 778700 -2.7714422 -2.7714422 -0.0011251281 -0.0012797714 -0.00085977789 -0.0012358349 -2.7714422 0 778800 -2.7714422 -2.7714422 2.9069769e-05 6.5475247e-05 1.3303453e-05 8.4306089e-06 -2.7714422 0 778847 -2.7714422 -2.7714422 5.1472302e-07 -1.2909403e-06 -6.9314345e-07 3.5282528e-06 -2.7714422 0 Loop time of 1.5265 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 = -2.77132221729 -2.77144220565 -2.77144220565 Force two-norm initial, final = 0.0244718 1.45548e-08 Force max component initial, final = 0.0215205 4.88261e-09 Final line search alpha, max atom move = 0.5 2.44131e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 94.54 Neigh | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 0.13 Comm | 0.019121 | 0.019121 | 0.019121 | 0.0 | 1.25 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.06133 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778847 -2.7691452 -2.7691452 8.5158539 5.4977013 -3.1222354 23.172096 -2.7691452 0 778900 -2.7693818 -2.7693818 -0.83166601 -0.74813599 -1.0047559 -0.74210611 -2.7693818 0 779000 -2.7693888 -2.7693888 -0.04846349 -0.087001213 -0.032960429 -0.025428827 -2.7693888 0 779100 -2.7693888 -2.7693888 0.0080966864 0.0054968699 -0.0034989645 0.022292154 -2.7693888 0 779200 -2.7693888 -2.7693888 0.0013796158 0.0083126144 0.0039256708 -0.0080994377 -2.7693888 0 779300 -2.7693888 -2.7693888 0.00069546355 -0.0013205719 0.00079455399 0.0026124085 -2.7693888 0 779353 -2.7693888 -2.7693888 1.0071083e-05 2.3453907e-05 3.1723341e-05 -2.4963999e-05 -2.7693888 0 Loop time of 1.04754 on 1 procs for 506 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 = -2.76914519753 -2.76938883695 -2.76938883695 Force two-norm initial, final = 0.0344353 8.58782e-08 Force max component initial, final = 0.0320808 4.39465e-08 Final line search alpha, max atom move = 0.5 2.19733e-08 Iterations, force evaluations = 506 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98786 | 0.98786 | 0.98786 | 0.0 | 94.30 Neigh | 0.0031343 | 0.0031343 | 0.0031343 | 0.0 | 0.30 Comm | 0.01352 | 0.01352 | 0.01352 | 0.0 | 1.29 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.04245 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 779353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779353 -2.7667187 -2.7667187 9.5805575 3.5389897 -2.0457022 27.248385 -2.7667187 0 779400 -2.7670334 -2.7670334 1.4417176 1.097349 0.098914771 3.1288889 -2.7670334 0 779500 -2.7670447 -2.7670447 -0.018749898 -0.031454226 -0.01948007 -0.0053153987 -2.7670447 0 779600 -2.7670448 -2.7670448 -0.027513753 -0.030004502 -0.030134689 -0.022402067 -2.7670448 0 779700 -2.7670448 -2.7670448 -0.0018568684 -0.0012176946 -0.002414065 -0.0019388457 -2.7670448 0 779709 -2.7670448 -2.7670448 -1.1205679e-06 -6.1671183e-06 1.5023805e-06 1.3030341e-06 -2.7670448 0 Loop time of 0.753662 on 1 procs for 356 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 = -2.76671866314 -2.76704476375 -2.76704476375 Force two-norm initial, final = 0.0395904 2.27232e-07 Force max component initial, final = 0.0377429 4.74129e-08 Final line search alpha, max atom move = 0.5 2.37065e-08 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70896 | 0.70896 | 0.70896 | 0.0 | 94.07 Neigh | 0.0043046 | 0.0043046 | 0.0043046 | 0.0 | 0.57 Comm | 0.0097651 | 0.0097651 | 0.0097651 | 0.0 | 1.30 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.05 Other | | 0.03022 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 779709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779709 -2.7642927 -2.7642927 10.698456 2.5483407 -0.46946104 30.01649 -2.7642927 0 779800 -2.7646621 -2.7646621 0.48225687 0.23510057 0.27753215 0.93413788 -2.7646621 0 779900 -2.7646625 -2.7646625 -0.0089266079 -0.11236051 -0.023695187 0.10927587 -2.7646625 0 780000 -2.7646626 -2.7646626 -0.00029561059 -0.0014470112 -0.0024565496 0.003016729 -2.7646626 0 780074 -2.7646626 -2.7646626 3.3919882e-06 -8.717283e-06 1.9905556e-05 -1.0123079e-06 -2.7646626 0 Loop time of 0.754292 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76429271646 -2.76466257296 -2.76466257296 Force two-norm initial, final = 0.0432124 5.93154e-08 Force max component initial, final = 0.0416011 2.76051e-08 Final line search alpha, max atom move = 0.5 1.38025e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70841 | 0.70841 | 0.70841 | 0.0 | 93.92 Neigh | 0.0052581 | 0.0052581 | 0.0052581 | 0.0 | 0.70 Comm | 0.0099561 | 0.0099561 | 0.0099561 | 0.0 | 1.32 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.04 Other | | 0.03028 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 780074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780074 -2.7620683 -2.7620683 8.8600662 -0.17109838 -1.0602668 27.811564 -2.7620683 0 780100 -2.7623653 -2.7623653 0.56832832 0.85391497 0.4429617 0.4081083 -2.7623653 0 780200 -2.7623883 -2.7623883 0.33103844 -0.060241675 0.12201972 0.93133727 -2.7623883 0 780300 -2.7623967 -2.7623967 0.081422709 -0.031284455 0.12051242 0.15504016 -2.7623967 0 780400 -2.7623972 -2.7623972 -0.10098924 -0.06743188 -0.097863448 -0.1376724 -2.7623972 0 780500 -2.7623972 -2.7623972 -0.0092193508 -0.024731815 -0.011499034 0.0085727957 -2.7623972 0 780600 -2.7623972 -2.7623972 -0.011902448 -0.022140133 -0.02831903 0.01475182 -2.7623972 0 780700 -2.7623972 -2.7623972 -0.00061344154 5.4740523e-05 -0.0014184363 -0.00047662884 -2.7623972 0 780800 -2.7623972 -2.7623972 8.2398901e-05 0.00080203343 0.00032551813 -0.00088035485 -2.7623972 0 780900 -2.7623972 -2.7623972 0.00013178867 2.5989995e-06 0.00010376165 0.00028900537 -2.7623972 0 781000 -2.7623972 -2.7623972 4.183997e-05 4.2272096e-05 -1.5646084e-05 9.8893897e-05 -2.7623972 0 781059 -2.7623972 -2.7623972 -2.5519216e-05 -2.8250864e-05 -4.2003678e-05 -6.3031061e-06 -2.7623972 0 Loop time of 2.25334 on 1 procs for 985 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 = -2.76206831841 -2.76239724516 -2.76239724516 Force two-norm initial, final = 0.0400069 1.06529e-07 Force max component initial, final = 0.038571 5.82861e-08 Final line search alpha, max atom move = 1 5.82861e-08 Iterations, force evaluations = 985 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1372 | 2.1372 | 2.1372 | 0.0 | 94.85 Neigh | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.09 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 1.19 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.08624 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 781059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781059 -2.7600809 -2.7600809 8.3877202 0.15848061 -0.70013423 25.704814 -2.7600809 0 781100 -2.7603516 -2.7603516 0.26265839 0.18396693 -0.25935833 0.86336658 -2.7603516 0 781200 -2.7603622 -2.7603622 -0.23948215 -0.19168709 -0.26203418 -0.2647252 -2.7603622 0 781300 -2.7603628 -2.7603628 -0.079510467 -0.22317485 -0.09526668 0.079910134 -2.7603628 0 781400 -2.760363 -2.760363 0.014240648 0.078010187 -0.055368267 0.020080023 -2.760363 0 781500 -2.7603631 -2.7603631 0.0042777166 0.0064855087 0.0045403979 0.0018072432 -2.7603631 0 781556 -2.7603631 -2.7603631 -3.2122446e-05 -7.5023865e-06 -0.00020516386 0.00011629891 -2.7603631 0 Loop time of 1.18751 on 1 procs for 497 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76008092852 -2.7603630635 -2.7603630635 Force two-norm initial, final = 0.0369831 3.5586e-07 Force max component initial, final = 0.035671 2.84866e-07 Final line search alpha, max atom move = 1 2.84866e-07 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 93.97 Neigh | 0.003372 | 0.003372 | 0.003372 | 0.0 | 0.28 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 2.16 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.04 Other | | 0.04201 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 781556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781556 -2.7583498 -2.7583498 7.3844304 -0.90714842 -0.37687155 23.437311 -2.7583498 0 781600 -2.7585675 -2.7585675 -0.067573038 -0.79637348 -0.37142406 0.96507843 -2.7585675 0 781700 -2.7585786 -2.7585786 0.082153477 0.52608827 -0.38962417 0.10999633 -2.7585786 0 781800 -2.7585796 -2.7585796 0.089878417 0.23708726 0.23999163 -0.20744364 -2.7585796 0 781900 -2.7585797 -2.7585797 0.0039831974 -0.032911753 -0.00054626208 0.045407608 -2.7585797 0 782000 -2.7585798 -2.7585798 -0.0049971104 -0.0079374364 -0.0027671432 -0.0042867515 -2.7585798 0 782100 -2.7585798 -2.7585798 -0.00080089096 0.00015030555 -0.0012083009 -0.0013446775 -2.7585798 0 782200 -2.7585798 -2.7585798 -0.00074120579 0.0001180092 -0.0011208542 -0.0012207723 -2.7585798 0 782234 -2.7585798 -2.7585798 -0.00016790286 -0.00022500244 -4.0926987e-05 -0.00023777915 -2.7585798 0 Loop time of 1.65793 on 1 procs for 678 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 = -2.75834978227 -2.75857977272 -2.75857977272 Force two-norm initial, final = 0.0336922 5.14692e-07 Force max component initial, final = 0.032544 3.30159e-07 Final line search alpha, max atom move = 1 3.30159e-07 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5646 | 1.5646 | 1.5646 | 0.0 | 94.37 Neigh | 0.017543 | 0.017543 | 0.017543 | 0.0 | 1.06 Comm | 0.01785 | 0.01785 | 0.01785 | 0.0 | 1.08 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.04 Other | | 0.0571 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 782234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782234 -2.7586479 -2.7586479 -0.26599463 -0.062277397 0.10053879 -0.83624528 -2.7586479 0 782300 -2.7586482 -2.7586482 -0.045679814 -0.090369754 -0.021946205 -0.024723484 -2.7586482 0 782400 -2.7586482 -2.7586482 -0.001620297 0.003858674 -0.011503987 0.0027844217 -2.7586482 0 782500 -2.7586482 -2.7586482 5.5491824e-06 0.0010025754 0.00032418853 -0.0013101164 -2.7586482 0 782600 -2.7586482 -2.7586482 -2.8344255e-05 0.00024458228 -0.00012945349 -0.00020016156 -2.7586482 0 782668 -2.7586482 -2.7586482 -3.7433987e-06 2.0184989e-05 -6.362976e-05 3.2214575e-05 -2.7586482 0 Loop time of 0.965793 on 1 procs for 434 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75864785135 -2.75864818311 -2.75864818311 Force two-norm initial, final = 0.00121075 1.03576e-07 Force max component initial, final = 0.0011618 8.83988e-08 Final line search alpha, max atom move = 1 8.83988e-08 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91944 | 0.91944 | 0.91944 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010976 | 0.010976 | 0.010976 | 0.0 | 1.14 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.05 Other | | 0.03484 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 782668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782668 -2.756932 -2.756932 6.6898192 -0.86044188 -0.065810964 20.99571 -2.756932 0 782700 -2.7571044 -2.7571044 0.39449385 0.22904514 0.79789118 0.15654524 -2.7571044 0 782800 -2.7571131 -2.7571131 0.013208255 0.19296196 0.18142522 -0.33476241 -2.7571131 0 782900 -2.7571133 -2.7571133 -0.10244418 -0.11542874 -0.11535224 -0.076551557 -2.7571133 0 783000 -2.7571133 -2.7571133 0.021519311 -0.010836499 -0.01306443 0.08845886 -2.7571133 0 783100 -2.7571133 -2.7571133 0.010702199 0.0096654721 0.020220715 0.0022204086 -2.7571133 0 783200 -2.7571133 -2.7571133 7.5502035e-05 0.00028593396 0.00012272178 -0.00018214963 -2.7571133 0 783300 -2.7571133 -2.7571133 -2.4538366e-05 2.9787853e-07 -1.3683485e-05 -6.0229492e-05 -2.7571133 0 783400 -2.7571133 -2.7571133 1.7457189e-05 1.0692387e-05 1.33846e-05 2.829458e-05 -2.7571133 0 783423 -2.7571133 -2.7571133 2.3711049e-07 3.0177928e-07 6.9953899e-07 -2.8998681e-07 -2.7571133 0 Loop time of 1.62434 on 1 procs for 755 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75693198299 -2.75711332475 -2.75711332475 Force two-norm initial, final = 0.0301394 1.33549e-09 Force max component initial, final = 0.0291687 9.72286e-10 Final line search alpha, max atom move = 0.5 4.86143e-10 Iterations, force evaluations = 755 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5268 | 1.5268 | 1.5268 | 0.0 | 94.00 Neigh | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.16 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 1.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.07431 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 783423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783423 -2.7556887 -2.7556887 5.6327665 -0.98864974 -0.0062023352 17.893152 -2.7556887 0 783500 -2.7558182 -2.7558182 -0.11581224 0.31634185 -0.30145929 -0.36231927 -2.7558182 0 783600 -2.7558214 -2.7558214 0.059523955 0.018073342 0.078913906 0.081584618 -2.7558214 0 783700 -2.7558215 -2.7558215 -0.011847529 -0.0065108146 0.0067531841 -0.035784957 -2.7558215 0 783800 -2.7558215 -2.7558215 0.0029591726 0.0017327916 0.0055333833 0.0016113428 -2.7558215 0 783900 -2.7558215 -2.7558215 0.00039124345 0.00071643208 -1.4881859e-05 0.00047218014 -2.7558215 0 783931 -2.7558215 -2.7558215 -0.0004488393 -0.00091893343 -0.00017758416 -0.00025000032 -2.7558215 0 Loop time of 1.13665 on 1 procs for 508 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75568873592 -2.75582154049 -2.75582154049 Force two-norm initial, final = 0.0256949 1.36056e-06 Force max component initial, final = 0.024871 1.27792e-06 Final line search alpha, max atom move = 1 1.27792e-06 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 94.95 Neigh | 0.0024033 | 0.0024033 | 0.0024033 | 0.0 | 0.21 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 1.19 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.04 Other | | 0.04081 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 783931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783931 -2.7546697 -2.7546697 4.6149466 -0.98349937 0.020367869 14.807971 -2.7546697 0 784000 -2.7547589 -2.7547589 0.32463827 -0.34517917 0.91299218 0.40610179 -2.7547589 0 784100 -2.7547611 -2.7547611 -0.031744165 -0.01458295 0.17174275 -0.2523923 -2.7547611 0 784200 -2.7547615 -2.7547615 0.0094247078 0.11379166 -0.016524042 -0.068993492 -2.7547615 0 784300 -2.7547616 -2.7547616 0.0096746249 0.0063153979 0.013202691 0.0095057854 -2.7547616 0 784400 -2.7547617 -2.7547617 -0.00010414104 -0.0017499612 -0.00045939046 0.0018969285 -2.7547617 0 784500 -2.7547617 -2.7547617 0.0020653437 0.0018448403 -0.00092757805 0.0052787689 -2.7547617 0 784600 -2.7547617 -2.7547617 -0.0017310466 -0.0020542896 2.5531869e-05 -0.0031643822 -2.7547617 0 784700 -2.7547617 -2.7547617 -0.00055900793 -0.00088757471 -0.00028742118 -0.00050202792 -2.7547617 0 784800 -2.7547617 -2.7547617 4.5530939e-05 -0.0001006787 0.00015421723 8.305429e-05 -2.7547617 0 784900 -2.7547617 -2.7547617 9.9892521e-05 5.9570843e-05 4.4197034e-05 0.00019590969 -2.7547617 0 784988 -2.7547617 -2.7547617 3.9780673e-12 1.3440516e-10 5.8072378e-10 -7.0319473e-10 -2.7547617 0 Loop time of 2.49866 on 1 procs for 1057 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75466967084 -2.75476166332 -2.75476166332 Force two-norm initial, final = 0.0212736 4.51248e-11 Force max component initial, final = 0.0205917 9.13414e-12 Final line search alpha, max atom move = 0.5 4.56707e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3712 | 2.3712 | 2.3712 | 0.0 | 94.90 Neigh | 0.0022068 | 0.0022068 | 0.0022068 | 0.0 | 0.09 Comm | 0.029388 | 0.029388 | 0.029388 | 0.0 | 1.18 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.04 Other | | 0.09455 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 784988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784988 -2.7538612 -2.7538612 3.6517101 -0.88305179 0.028217695 11.809964 -2.7538612 0 785000 -2.7539085 -2.7539085 0.16452805 -0.82924827 1.0619631 0.26086936 -2.7539085 0 785100 -2.75392 -2.75392 0.1157258 0.045152931 0.099920269 0.20210421 -2.75392 0 785200 -2.7539204 -2.7539204 0.018501636 -0.00018633533 -0.0060325884 0.061723832 -2.7539204 0 785300 -2.7539205 -2.7539205 -0.0020868883 -0.0048678744 -0.016600313 0.015207522 -2.7539205 0 785400 -2.7539205 -2.7539205 -0.0065630889 -0.00025466084 0.0030295382 -0.022464144 -2.7539205 0 785500 -2.7539205 -2.7539205 0.0090320732 0.0020413288 0.017733395 0.0073214959 -2.7539205 0 785600 -2.7539205 -2.7539205 0.00065697411 0.0011280332 -0.00096888569 0.0018117748 -2.7539205 0 785700 -2.7539205 -2.7539205 8.7034154e-06 9.3368081e-05 5.5586942e-05 -0.00012284478 -2.7539205 0 785800 -2.7539205 -2.7539205 9.841016e-06 -1.1115012e-05 -8.7660108e-06 4.9404071e-05 -2.7539205 0 785900 -2.7539205 -2.7539205 -7.7588648e-06 -1.394191e-05 -3.2261655e-05 2.292697e-05 -2.7539205 0 785998 -2.7539205 -2.7539205 -1.0199073e-05 -9.248149e-06 -1.0159944e-05 -1.1189125e-05 -2.7539205 0 Loop time of 3.42919 on 1 procs for 1010 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75386116293 -2.75392046179 -2.75392046179 Force two-norm initial, final = 0.0169733 2.85381e-08 Force max component initial, final = 0.0164289 1.55653e-08 Final line search alpha, max atom move = 1 1.55653e-08 Iterations, force evaluations = 1010 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2224 | 3.2224 | 3.2224 | 0.0 | 93.97 Neigh | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.05 Comm | 0.059669 | 0.059669 | 0.059669 | 0.0 | 1.74 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.03 Other | | 0.1441 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785998 -2.753251 -2.753251 2.7430038 -0.72120728 0.02506013 8.9251585 -2.753251 0 786000 -2.7532532 -2.7532532 0.27827017 1.0557916 0.97379482 -1.1947759 -2.7532532 0 786100 -2.7532853 -2.7532853 -0.029760982 0.0005456417 0.028458281 -0.11828687 -2.7532853 0 786200 -2.7532854 -2.7532854 0.006578663 -0.016870424 0.0022983839 0.034308029 -2.7532854 0 786300 -2.7532854 -2.7532854 0.0007534415 0.0028370651 0.0012209617 -0.0017977023 -2.7532854 0 786400 -2.7532854 -2.7532854 -9.9247806e-05 -8.0861074e-05 -5.8578899e-05 -0.00015830344 -2.7532854 0 786480 -2.7532854 -2.7532854 1.9677367e-06 2.1434026e-06 7.5917741e-06 -3.8319666e-06 -2.7532854 0 Loop time of 1.22743 on 1 procs for 482 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75325103964 -2.75328541485 -2.75328541485 Force two-norm initial, final = 0.0128314 1.84804e-08 Force max component initial, final = 0.0124196 1.05664e-08 Final line search alpha, max atom move = 0.5 5.2832e-09 Iterations, force evaluations = 482 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 95.13 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.17 Comm | 0.013606 | 0.013606 | 0.013606 | 0.0 | 1.11 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.04 Other | | 0.04351 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786480 -2.7528295 -2.7528295 1.884233 -0.52043519 0.016001904 6.1571324 -2.7528295 0 786500 -2.7528445 -2.7528445 0.012918216 0.036127371 0.026586903 -0.023959627 -2.7528445 0 786600 -2.7528461 -2.7528461 -0.047293142 0.074002978 -0.1378778 -0.078004608 -2.7528461 0 786700 -2.7528461 -2.7528461 -0.0089907855 -0.038326391 0.0096295361 0.0017244983 -2.7528461 0 786800 -2.7528461 -2.7528461 0.016961103 0.028749968 -0.0016142852 0.023747627 -2.7528461 0 786900 -2.7528461 -2.7528461 -0.00041853976 0.0011057319 -0.0044292634 0.0020679123 -2.7528461 0 787000 -2.7528461 -2.7528461 -0.0008548227 -0.0010243056 -0.0014942452 -4.5917329e-05 -2.7528461 0 787033 -2.7528461 -2.7528461 -1.0956244e-05 -1.7831492e-05 -0.00011385854 9.8821297e-05 -2.7528461 0 Loop time of 1.4786 on 1 procs for 553 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75282950213 -2.75284612574 -2.75284612574 Force two-norm initial, final = 0.00885375 2.66508e-07 Force max component initial, final = 0.00856983 1.58498e-07 Final line search alpha, max atom move = 0.5 7.92491e-08 Iterations, force evaluations = 553 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4117 | 1.4117 | 1.4117 | 0.0 | 95.48 Neigh | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 1.05 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.04 Other | | 0.04989 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 787033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787033 -2.7525896 -2.7525896 1.0673814 -0.29856609 0.0037457216 3.4969645 -2.7525896 0 787100 -2.752595 -2.752595 0.21164209 0.27253124 0.20677111 0.15562394 -2.752595 0 787200 -2.752595 -2.752595 -0.0049213912 -0.008752436 0.0073380197 -0.013349757 -2.752595 0 787300 -2.752595 -2.752595 -0.0010035336 -0.0027806413 -0.00055725464 0.00032729516 -2.752595 0 787400 -2.752595 -2.752595 0.0028905719 0.0044882131 0.0020974032 0.0020860993 -2.752595 0 787500 -2.752595 -2.752595 4.3811328e-06 -4.6551505e-06 8.0470909e-06 9.7514581e-06 -2.752595 0 787503 -2.752595 -2.752595 8.8201189e-06 3.9194262e-05 -7.581961e-06 -5.1519441e-06 -2.752595 0 Loop time of 1.24437 on 1 procs for 470 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75258955052 -2.75259500362 -2.75259500362 Force two-norm initial, final = 0.00502858 5.93121e-08 Force max component initial, final = 0.00486807 5.45672e-08 Final line search alpha, max atom move = 0.5 2.72836e-08 Iterations, force evaluations = 470 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025304 | 0.025304 | 0.025304 | 0.0 | 2.03 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.04 Other | | 0.04216 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 787503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787503 -2.7525272 -2.7525272 0.28346214 -0.06941048 -0.0096372438 0.92943414 -2.7525272 0 787600 -2.7525276 -2.7525276 0.040465986 0.052410913 0.028823678 0.040163369 -2.7525276 0 787700 -2.7525276 -2.7525276 -0.028532493 -0.02074108 -0.02851387 -0.036342529 -2.7525276 0 787800 -2.7525276 -2.7525276 0.0056488666 0.0033864342 0.0076708275 0.005889338 -2.7525276 0 787900 -2.7525276 -2.7525276 0.00047738956 -0.00037743706 0.00067827268 0.0011313331 -2.7525276 0 788000 -2.7525276 -2.7525276 7.0038982e-06 1.0606254e-06 -9.9797144e-08 2.0050866e-05 -2.7525276 0 788084 -2.7525276 -2.7525276 3.1855615e-08 7.4234684e-07 -4.4036906e-07 -2.0641093e-07 -2.7525276 0 Loop time of 1.38623 on 1 procs for 581 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75252717617 -2.75252756823 -2.75252756823 Force two-norm initial, final = 0.00133547 1.2483e-09 Force max component initial, final = 0.00129397 1.03353e-09 Final line search alpha, max atom move = 1 1.03353e-09 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 1.07 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.04 Other | | 0.04762 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 788084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788084 -2.7526414 -2.7526414 -0.47678371 0.15536267 -0.023372131 -1.5623417 -2.7526414 0 788100 -2.7526423 -2.7526423 -0.02023308 0.014661051 0.13400547 -0.20936576 -2.7526423 0 788200 -2.7526426 -2.7526426 0.024366487 0.031331375 0.011670457 0.03009763 -2.7526426 0 788300 -2.7526426 -2.7526426 -0.0017831348 -0.0033405979 -0.0029565798 0.00094777327 -2.7526426 0 788400 -2.7526426 -2.7526426 -0.0029196285 0.0035699754 -0.0046180605 -0.0077108005 -2.7526426 0 788500 -2.7526426 -2.7526426 -1.3781833e-05 -1.3076949e-05 -1.4880516e-05 -1.3388036e-05 -2.7526426 0 788600 -2.7526426 -2.7526426 1.0297654e-06 1.3853866e-06 9.6057728e-07 7.4333244e-07 -2.7526426 0 788700 -2.7526426 -2.7526426 -1.9230604e-06 -1.7381389e-06 -2.6753978e-06 -1.3556446e-06 -2.7526426 0 788800 -2.7526426 -2.7526426 8.3011004e-09 8.6055417e-09 1.1074674e-08 5.2230852e-09 -2.7526426 0 788810 -2.7526426 -2.7526426 5.4822931e-12 1.772801e-09 2.4200642e-09 -4.1764183e-09 -2.7526426 0 Loop time of 2.2614 on 1 procs for 726 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75264144029 -2.75264256899 -2.75264256899 Force two-norm initial, final = 0.00224952 1.10878e-11 Force max component initial, final = 0.00217517 5.81462e-12 Final line search alpha, max atom move = 0.5 2.90731e-12 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1645 | 2.1645 | 2.1645 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 0.88 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.03 Other | | 0.07614 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 788810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788810 -2.7529345 -2.7529345 -1.2221592 0.36562678 -0.036460759 -3.9956435 -2.7529345 0 788900 -2.7529418 -2.7529418 0.019360615 0.085574133 -0.092446631 0.064954344 -2.7529418 0 789000 -2.752942 -2.752942 -0.0049723979 -0.048420104 0.044481155 -0.010978245 -2.752942 0 789100 -2.752942 -2.752942 -0.012394552 -0.012877121 -0.0012597627 -0.023046774 -2.752942 0 789200 -2.752942 -2.752942 0.0037592926 0.0028375384 0.0038747803 0.0045655592 -2.752942 0 789300 -2.752942 -2.752942 0.00041000054 0.00049403689 0.0010407444 -0.00030477967 -2.752942 0 789400 -2.752942 -2.752942 -4.0283781e-06 -2.2710695e-06 -3.0457692e-06 -6.7682958e-06 -2.752942 0 789500 -2.752942 -2.752942 -1.4131931e-06 -1.520486e-06 -2.7125186e-06 -6.5746976e-09 -2.752942 0 789530 -2.752942 -2.752942 -2.787623e-08 -7.1804828e-08 -5.0422313e-08 3.8598453e-08 -2.752942 0 Loop time of 1.57291 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.75293448515 -2.75294200926 -2.75294200926 Force two-norm initial, final = 0.00574874 2.6188e-10 Force max component initial, final = 0.0055627 9.99538e-11 Final line search alpha, max atom move = 0.5 4.99769e-11 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 1.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.04 Other | | 0.06313 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 789530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789530 -2.7534115 -2.7534115 -1.9608099 0.55129453 -0.047838327 -6.3858858 -2.7534115 0 789600 -2.7534299 -2.7534299 0.17480745 -0.051446931 0.40785571 0.16801359 -2.7534299 0 789700 -2.753431 -2.753431 -0.1352882 0.080683152 -0.15532322 -0.33122453 -2.753431 0 789800 -2.7534311 -2.7534311 -0.024594191 -0.0093322749 -0.0074172151 -0.057033083 -2.7534311 0 789900 -2.7534311 -2.7534311 -3.6167388e-05 0.00034228154 -0.0013177906 0.00086700689 -2.7534311 0 790000 -2.7534311 -2.7534311 -0.00080997188 -0.0056227246 -0.0012731803 0.0044659893 -2.7534311 0 790100 -2.7534311 -2.7534311 0.001056651 0.00051064666 0.00075143743 0.001907869 -2.7534311 0 790200 -2.7534311 -2.7534311 0.00029548895 0.00035593037 0.00046309965 6.7436845e-05 -2.7534311 0 790300 -2.7534311 -2.7534311 2.6001389e-05 3.1245819e-05 4.0201625e-05 6.5567234e-06 -2.7534311 0 790400 -2.7534311 -2.7534311 -2.0011996e-06 -2.2542366e-06 -1.9754489e-06 -1.7739133e-06 -2.7534311 0 790421 -2.7534311 -2.7534311 -4.7808985e-07 9.784128e-07 1.1767672e-06 -3.5894496e-06 -2.7534311 0 Loop time of 2.6313 on 1 procs for 891 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75341149637 -2.7534310979 -2.7534310979 Force two-norm initial, final = 0.009184 5.61349e-09 Force max component initial, final = 0.00888936 4.99661e-09 Final line search alpha, max atom move = 1 4.99661e-09 Iterations, force evaluations = 891 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4963 | 2.4963 | 2.4963 | 0.0 | 94.87 Neigh | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.03 Comm | 0.025458 | 0.025458 | 0.025458 | 0.0 | 0.97 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.04 Other | | 0.1075 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 790421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790421 -2.7540806 -2.7540806 -2.6997597 0.70154294 -0.055917175 -8.7449048 -2.7540806 0 790500 -2.7541162 -2.7541162 0.0088553319 -0.13781557 0.030575432 0.13380614 -2.7541162 0 790600 -2.7541178 -2.7541178 -0.1303511 -0.2217283 -0.011769637 -0.15755537 -2.7541178 0 790700 -2.7541181 -2.7541181 -0.0013358711 0.034064259 -0.029480132 -0.0085917411 -2.7541181 0 790800 -2.7541181 -2.7541181 0.0012948372 0.0051332505 0.027100953 -0.028349692 -2.7541181 0 790900 -2.7541181 -2.7541181 0.00035282257 0.00025221117 0.00038174064 0.00042451589 -2.7541181 0 791000 -2.7541181 -2.7541181 -2.0910621e-05 -2.9467695e-05 -1.6158026e-05 -1.7106143e-05 -2.7541181 0 791100 -2.7541181 -2.7541181 3.4474276e-08 1.4297708e-07 5.3954784e-08 -9.3509031e-08 -2.7541181 0 791132 -2.7541181 -2.7541181 -4.2437362e-09 1.9456197e-08 4.8106833e-08 -8.0294239e-08 -2.7541181 0 Loop time of 1.90368 on 1 procs for 711 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 = -2.75408057205 -2.75411808942 -2.75411808942 Force two-norm initial, final = 0.0125714 1.74247e-10 Force max component initial, final = 0.012171 1.11751e-10 Final line search alpha, max atom move = 0.5 5.58756e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8078 | 1.8078 | 1.8078 | 0.0 | 94.96 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.04 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 1.14 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.04 Other | | 0.07254 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 791132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791132 -2.7549524 -2.7549524 -3.4442349 0.80374194 -0.058099922 -11.078347 -2.7549524 0 791200 -2.755013 -2.755013 -0.11097615 -0.11861815 -0.065879876 -0.14843044 -2.755013 0 791300 -2.7550139 -2.7550139 0.016760578 0.01436811 0.022051416 0.013862208 -2.7550139 0 791400 -2.7550139 -2.7550139 -0.010976723 -0.018972513 -0.011293219 -0.0026644372 -2.7550139 0 791500 -2.7550139 -2.7550139 0.0014986518 0.0017471577 0.0018570099 0.00089178794 -2.7550139 0 791556 -2.7550139 -2.7550139 0.00010408368 0.00024092756 0.00026875557 -0.00019743208 -2.7550139 0 Loop time of 1.18962 on 1 procs for 424 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7549523999 -2.75501390004 -2.75501390004 Force two-norm initial, final = 0.0159186 5.92401e-07 Force max component initial, final = 0.0154147 3.73845e-07 Final line search alpha, max atom move = 1 3.73845e-07 Iterations, force evaluations = 424 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 95.07 Neigh | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.10 Comm | 0.013159 | 0.013159 | 0.013159 | 0.0 | 1.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.04 Other | | 0.04375 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 791556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791556 -2.7560408 -2.7560408 -3.8440658 1.3154284 -0.0014637049 -12.846162 -2.7560408 0 791600 -2.7561261 -2.7561261 0.31510813 1.1478089 -0.028780225 -0.1737043 -2.7561261 0 791700 -2.7561299 -2.7561299 0.08804825 0.30006619 0.044947181 -0.080868624 -2.7561299 0 791800 -2.7561305 -2.7561305 0.080377583 0.15041878 0.023532721 0.067181245 -2.7561305 0 791900 -2.756131 -2.756131 0.05613068 0.050897697 -0.0069662064 0.12446055 -2.756131 0 792000 -2.7561313 -2.7561313 0.022542063 -0.069707136 -0.0038606448 0.14119397 -2.7561313 0 792100 -2.7561313 -2.7561313 -0.00099221042 -0.0010416651 -0.0021618738 0.00022690768 -2.7561313 0 792200 -2.7561313 -2.7561313 -0.00064553397 -0.00060338787 0.00016704827 -0.0015002623 -2.7561313 0 792300 -2.7561313 -2.7561313 -0.00021691415 -4.8118866e-05 -0.00055574816 -4.6875423e-05 -2.7561313 0 792400 -2.7561313 -2.7561313 -9.3680341e-06 -2.2025e-05 -6.6425496e-06 5.634478e-07 -2.7561313 0 792464 -2.7561313 -2.7561313 -7.4581849e-06 -9.2387786e-06 -1.3160971e-05 2.5194909e-08 -2.7561313 0 Loop time of 2.72992 on 1 procs for 908 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75604081614 -2.75613127288 -2.75613127288 Force two-norm initial, final = 0.0185395 2.37573e-08 Force max component initial, final = 0.0178687 1.83002e-08 Final line search alpha, max atom move = 1 1.83002e-08 Iterations, force evaluations = 908 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6035 | 2.6035 | 2.6035 | 0.0 | 95.37 Neigh | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.04 Comm | 0.028566 | 0.028566 | 0.028566 | 0.0 | 1.05 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.04 Other | | 0.09534 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 792464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792464 -2.7573705 -2.7573705 -4.2670649 1.7497999 0.058253208 -14.609248 -2.7573705 0 792500 -2.7574842 -2.7574842 -0.5306448 -0.32956445 -0.0070819605 -1.255288 -2.7574842 0 792600 -2.7574899 -2.7574899 -0.067432076 0.11497544 -0.19559471 -0.12167696 -2.7574899 0 792700 -2.7574901 -2.7574901 -0.008085815 -0.0095989916 -0.016963965 0.002305512 -2.7574901 0 792800 -2.7574901 -2.7574901 -0.015117081 -0.060109627 -0.01792509 0.032683474 -2.7574901 0 792900 -2.7574901 -2.7574901 0.00046007382 0.00094699629 0.0010234842 -0.000590259 -2.7574901 0 792954 -2.7574901 -2.7574901 0.00028263019 0.00012765424 -6.2335896e-05 0.00078257222 -2.7574901 0 Loop time of 1.29378 on 1 procs for 490 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 = -2.75737052655 -2.75749014682 -2.75749014682 Force two-norm initial, final = 0.0211533 1.13191e-06 Force max component initial, final = 0.0203132 1.08813e-06 Final line search alpha, max atom move = 1 1.08813e-06 Iterations, force evaluations = 490 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2272 | 1.2272 | 1.2272 | 0.0 | 94.85 Neigh | 0.0028217 | 0.0028217 | 0.0028217 | 0.0 | 0.22 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 1.14 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.05 Other | | 0.04829 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792954 -2.7589392 -2.7589392 -5.3712821 1.1047274 0.06118218 -17.279756 -2.7589392 0 793000 -2.759094 -2.759094 0.24544527 0.98941828 0.13717976 -0.39026224 -2.759094 0 793100 -2.7591031 -2.7591031 -0.58025932 -0.12636239 -0.73731859 -0.87709697 -2.7591031 0 793200 -2.7591038 -2.7591038 -0.17424158 -0.15119539 -0.25902633 -0.11250302 -2.7591038 0 793300 -2.759104 -2.759104 0.0023136928 0.077700393 -0.071200229 0.00044091427 -2.759104 0 793400 -2.759104 -2.759104 0.018184525 -0.0063031132 0.020899116 0.039957571 -2.759104 0 793500 -2.759104 -2.759104 7.8217645e-05 2.3287994e-05 -2.3185933e-05 0.00023455087 -2.759104 0 793600 -2.759104 -2.759104 3.0503085e-07 1.5500873e-07 -5.2678475e-07 1.2868686e-06 -2.759104 0 793700 -2.759104 -2.759104 -7.6754823e-09 -7.9148163e-09 -3.278425e-08 1.7672619e-08 -2.759104 0 793800 -2.759104 -2.759104 -5.9334658e-10 -8.3485496e-10 -4.5730536e-10 -4.8787941e-10 -2.759104 0 793873 -2.759104 -2.759104 9.2656301e-11 -4.355162e-10 -9.6509643e-12 7.2313607e-10 -2.759104 0 Loop time of 2.34658 on 1 procs for 919 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 = -2.75893921377 -2.75910400218 -2.75910400218 Force two-norm initial, final = 0.024859 1.1826e-12 Force max component initial, final = 0.0240159 1.00506e-12 Final line search alpha, max atom move = 1 1.00506e-12 Iterations, force evaluations = 919 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2238 | 2.2238 | 2.2238 | 0.0 | 94.77 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.07 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 1.18 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.04 Other | | 0.0922 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793873 -2.7607516 -2.7607516 -6.7816716 -0.19732089 0.085862601 -20.233557 -2.7607516 0 793900 -2.7609577 -2.7609577 0.24599029 0.88658174 -0.78291537 0.63430448 -2.7609577 0 794000 -2.760974 -2.760974 0.0077476993 -0.031699486 -0.02907781 0.084020394 -2.760974 0 794100 -2.7609741 -2.7609741 -0.0032295504 0.00098837733 -0.00089999388 -0.0097770347 -2.7609741 0 794200 -2.7609741 -2.7609741 0.00064484153 0.00063536866 0.00078808396 0.00051107198 -2.7609741 0 794241 -2.7609741 -2.7609741 -3.2612802e-05 7.1626343e-05 -0.0001175093 -5.1955453e-05 -2.7609741 0 Loop time of 1.66191 on 1 procs for 368 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76075161318 -2.76097410953 -2.76097410953 Force two-norm initial, final = 0.0289898 2.36804e-07 Force max component initial, final = 0.0281072 1.63144e-07 Final line search alpha, max atom move = 0.5 8.15721e-08 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 95.03 Neigh | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.14 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 1.57 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.02 Other | | 0.0536 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794241 -2.7628558 -2.7628558 -7.3245018 -0.74376769 0.33980714 -21.569545 -2.7628558 0 794300 -2.7631072 -2.7631072 1.6865905 1.9606354 0.63267611 2.4664601 -2.7631072 0 794400 -2.7631154 -2.7631154 -0.15258318 -0.13679268 -0.15452642 -0.16643044 -2.7631154 0 794500 -2.7631158 -2.7631158 0.21200569 0.16309487 0.29467076 0.17825144 -2.7631158 0 794600 -2.7631159 -2.7631159 0.005031005 0.008802631 0.013854436 -0.0075640518 -2.7631159 0 794700 -2.763116 -2.763116 -0.0055398834 -0.010887364 -0.010132149 0.0043998625 -2.763116 0 794800 -2.763116 -2.763116 0.010416876 0.013748749 0.0087549871 0.0087468931 -2.763116 0 794900 -2.763116 -2.763116 -8.6816447e-05 0.00067590218 5.4565536e-05 -0.00099091706 -2.763116 0 795000 -2.763116 -2.763116 0.00028494795 -0.00055265117 0.00054991139 0.00085758365 -2.763116 0 795100 -2.763116 -2.763116 1.5093149e-05 3.7577893e-05 -1.0825301e-06 8.7840838e-06 -2.763116 0 795200 -2.763116 -2.763116 -3.2117291e-06 -1.811373e-06 -6.2854392e-06 -1.538375e-06 -2.763116 0 795296 -2.763116 -2.763116 3.1127675e-08 -8.8096743e-08 2.080434e-07 -2.6563627e-08 -2.763116 0 Loop time of 2.42005 on 1 procs for 1055 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76285575941 -2.76311596918 -2.76311596918 Force two-norm initial, final = 0.0309663 5.165e-10 Force max component initial, final = 0.0299445 2.88656e-10 Final line search alpha, max atom move = 0.5 1.44328e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2975 | 2.2975 | 2.2975 | 0.0 | 94.94 Neigh | 0.0028021 | 0.0028021 | 0.0028021 | 0.0 | 0.12 Comm | 0.028245 | 0.028245 | 0.028245 | 0.0 | 1.17 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.05 Other | | 0.09008 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 795296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795296 -2.7651643 -2.7651643 -7.4554072 -0.59885837 0.6632919 -22.430655 -2.7651643 0 795300 -2.765349 -2.765349 -6.8457287 -1.605496 -3.2328925 -15.698798 -2.765349 0 795400 -2.7654487 -2.7654487 -0.18557237 1.0959678 -0.6880083 -0.96467657 -2.7654487 0 795500 -2.7654524 -2.7654524 0.0037914455 0.0014539913 -0.080647023 0.090567368 -2.7654524 0 795600 -2.7654524 -2.7654524 -0.047943293 0.011974513 -0.14606725 -0.0097371438 -2.7654524 0 795700 -2.7654525 -2.7654525 -0.0010194967 0.0010896144 0.0020435382 -0.0061916427 -2.7654525 0 795800 -2.7654525 -2.7654525 -5.2309865e-05 4.1054404e-06 -5.4341835e-05 -0.0001066932 -2.7654525 0 795900 -2.7654525 -2.7654525 -1.8346911e-07 3.192081e-07 2.1277297e-06 -2.9973452e-06 -2.7654525 0 796000 -2.7654525 -2.7654525 -5.6559877e-08 2.428319e-07 -4.121081e-08 -3.7130072e-07 -2.7654525 0 796007 -2.7654525 -2.7654525 9.1778053e-10 1.6867545e-08 6.2219744e-08 -7.6333947e-08 -2.7654525 0 Loop time of 2.39043 on 1 procs for 711 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76516432253 -2.76545246232 -2.76545246232 Force two-norm initial, final = 0.0322203 1.4809e-10 Force max component initial, final = 0.0311204 1.05915e-10 Final line search alpha, max atom move = 0.5 5.29573e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.193 | 2.193 | 2.193 | 0.0 | 91.74 Neigh | 0.0024796 | 0.0024796 | 0.0024796 | 0.0 | 0.10 Comm | 0.034762 | 0.034762 | 0.034762 | 0.0 | 1.45 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.1593 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 796007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796007 -2.7675603 -2.7675603 -7.7498167 -1.9039029 1.0611992 -22.406747 -2.7675603 0 796100 -2.7678355 -2.7678355 0.87241266 0.63325949 0.79560909 1.1883694 -2.7678355 0 796200 -2.7678531 -2.7678531 -0.025426025 -0.054570613 0.055891494 -0.077598957 -2.7678531 0 796300 -2.7678537 -2.7678537 -0.014758399 -0.031497834 -0.019498306 0.0067209441 -2.7678537 0 796400 -2.7678537 -2.7678537 -0.0053161913 -0.019454321 0.035828725 -0.032322979 -2.7678537 0 796500 -2.7678537 -2.7678537 0.0039905975 0.003374046 0.0043363326 0.0042614139 -2.7678537 0 796600 -2.7678537 -2.7678537 -0.00022571942 -0.0002329674 -0.00025595489 -0.00018823596 -2.7678537 0 796635 -2.7678537 -2.7678537 -9.360867e-06 -7.3297536e-06 -2.1284462e-05 5.3161507e-07 -2.7678537 0 Loop time of 1.94841 on 1 procs for 628 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76756033081 -2.7678537271 -2.7678537271 Force two-norm initial, final = 0.0323229 4.15456e-08 Force max component initial, final = 0.0310679 2.94942e-08 Final line search alpha, max atom move = 1 2.94942e-08 Iterations, force evaluations = 628 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8306 | 1.8306 | 1.8306 | 0.0 | 93.95 Neigh | 0.0033178 | 0.0033178 | 0.0033178 | 0.0 | 0.17 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 1.02 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.03 Other | | 0.0938 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 796635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796635 -2.7698681 -2.7698681 -7.320209 -3.0066487 1.7899131 -20.743891 -2.7698681 0 796700 -2.7701123 -2.7701123 0.79627162 1.5669248 -0.8737268 1.6956169 -2.7701123 0 796800 -2.7701235 -2.7701235 -0.051149527 -0.067459671 0.18634636 -0.27233527 -2.7701235 0 796900 -2.7701243 -2.7701243 -0.02528315 -0.1623159 0.025865457 0.060600995 -2.7701243 0 797000 -2.7701245 -2.7701245 -0.0022625106 0.0076556142 -0.021150481 0.0067073348 -2.7701245 0 797100 -2.7701245 -2.7701245 -0.010024901 -0.00032019463 -0.01190079 -0.017853718 -2.7701245 0 797200 -2.7701245 -2.7701245 -0.00046404178 0.00026554134 0.00015705292 -0.0018147196 -2.7701245 0 797238 -2.7701245 -2.7701245 8.8551397e-05 0.00014675138 -8.3708315e-05 0.00020261112 -2.7701245 0 Loop time of 1.64498 on 1 procs for 603 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 = -2.76986812417 -2.77012449254 -2.77012449254 Force two-norm initial, final = 0.0302046 4.33312e-07 Force max component initial, final = 0.0287447 2.80795e-07 Final line search alpha, max atom move = 1 2.80795e-07 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 94.64 Neigh | 0.0047314 | 0.0047314 | 0.0047314 | 0.0 | 0.29 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 1.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.05 Other | | 0.06337 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 797238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797238 -2.7718403 -2.7718403 -6.3430471 -4.3219963 2.4650635 -17.172209 -2.7718403 0 797300 -2.7720013 -2.7720013 0.075336072 1.1824119 -1.3449418 0.38853813 -2.7720013 0 797400 -2.772013 -2.772013 0.34085961 0.29054356 0.60361633 0.12841893 -2.772013 0 797500 -2.772014 -2.772014 0.01534323 -0.1388575 0.10563231 0.079254881 -2.772014 0 797600 -2.7720142 -2.7720142 0.0099945382 0.0094597569 -0.0038224419 0.0243463 -2.7720142 0 797700 -2.7720142 -2.7720142 0.0025440162 -0.00032547529 0.0043846211 0.0035729027 -2.7720142 0 797800 -2.7720142 -2.7720142 9.0341254e-05 0.00015414606 6.8962383e-05 4.7915321e-05 -2.7720142 0 797900 -2.7720142 -2.7720142 2.6154915e-05 3.9028626e-05 7.0703837e-06 3.2365735e-05 -2.7720142 0 797944 -2.7720142 -2.7720142 -2.6920963e-08 3.183024e-06 -1.3767761e-07 -3.1261093e-06 -2.7720142 0 Loop time of 2.1544 on 1 procs for 706 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77184025923 -2.77201424206 -2.77201424206 Force two-norm initial, final = 0.0256395 4.92969e-08 Force max component initial, final = 0.0237817 1.02129e-08 Final line search alpha, max atom move = 0.5 5.10646e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0572 | 2.0572 | 2.0572 | 0.0 | 95.49 Neigh | 0.0023181 | 0.0023181 | 0.0023181 | 0.0 | 0.11 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 1.01 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.04 Other | | 0.07223 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797944 -2.7731733 -2.7731733 -4.1364015 -5.155688 4.0000161 -11.253533 -2.7731733 0 798000 -2.7732422 -2.7732422 -0.40349161 0.54992723 -1.4382919 -0.32211017 -2.7732422 0 798100 -2.7732473 -2.7732473 0.019785229 -0.099646337 0.11991111 0.039090912 -2.7732473 0 798200 -2.7732476 -2.7732476 0.019008527 -0.013411276 0.12482084 -0.054383978 -2.7732476 0 798300 -2.7732477 -2.7732477 0.0065180053 0.0069176891 0.0081867507 0.0044495762 -2.7732477 0 798400 -2.7732477 -2.7732477 -0.01022553 -0.013594384 -0.010390123 -0.0066920831 -2.7732477 0 798500 -2.7732477 -2.7732477 -1.6306769e-05 -1.250528e-05 -2.3834207e-05 -1.2580819e-05 -2.7732477 0 798600 -2.7732477 -2.7732477 -6.084362e-07 -8.3608825e-07 -4.6937515e-07 -5.1984521e-07 -2.7732477 0 798650 -2.7732477 -2.7732477 2.7868417e-12 7.1110334e-09 -5.9943474e-09 -1.1083254e-09 -2.7732477 0 Loop time of 1.93418 on 1 procs for 706 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 = -2.77317330356 -2.77324766723 -2.77324766723 Force two-norm initial, final = 0.0185432 4.30242e-11 Force max component initial, final = 0.0155781 1.20756e-11 Final line search alpha, max atom move = 0.5 6.03779e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8224 | 1.8224 | 1.8224 | 0.0 | 94.22 Neigh | 0.016599 | 0.016599 | 0.016599 | 0.0 | 0.86 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 1.14 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.04 Other | | 0.07224 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 798650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798650 -2.7736827 -2.7736827 -1.7349213 -5.7725274 4.7838956 -4.216132 -2.7736827 0 798700 -2.7736939 -2.7736939 0.19247769 0.32287571 0.060907782 0.19364958 -2.7736939 0 798800 -2.7736944 -2.7736944 -0.0049579725 0.1190074 -0.057234817 -0.076646504 -2.7736944 0 798900 -2.7736945 -2.7736945 -0.017220526 0.016983969 -0.038354346 -0.0302912 -2.7736945 0 799000 -2.7736945 -2.7736945 0.020049477 0.033614141 0.014232878 0.012301413 -2.7736945 0 799100 -2.7736945 -2.7736945 0.0043827273 0.010713333 -0.0014129712 0.0038478199 -2.7736945 0 799186 -2.7736945 -2.7736945 -0.00032882981 -0.00064562225 -2.9688648e-05 -0.00031117854 -2.7736945 0 Loop time of 1.60511 on 1 procs for 536 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77368274215 -2.77369447256 -2.77369447256 Force two-norm initial, final = 0.0120205 1.16726e-06 Force max component initial, final = 0.00798869 8.936e-07 Final line search alpha, max atom move = 1 8.936e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016523 | 0.016523 | 0.016523 | 0.0 | 1.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.04 Other | | 0.055 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799186 -2.7734321 -2.7734321 0.92542646 -5.5813008 5.8620858 2.4954943 -2.7734321 0 799200 -2.7734368 -2.7734368 -0.43350103 -0.39160053 -0.80668127 -0.10222129 -2.7734368 0 799300 -2.7734375 -2.7734375 0.04500409 0.06101496 0.037844029 0.03615328 -2.7734375 0 799400 -2.7734375 -2.7734375 -0.0071072957 -0.0046356253 -0.006737245 -0.0099490169 -2.7734375 0 799500 -2.7734375 -2.7734375 0.0099921892 0.0092020561 0.0047996999 0.015974812 -2.7734375 0 799600 -2.7734375 -2.7734375 0.00017709516 0.00052083083 -7.2650593e-06 1.7719712e-05 -2.7734375 0 799700 -2.7734375 -2.7734375 0.00011253062 0.00031686795 -8.2058842e-05 0.00010278276 -2.7734375 0 799783 -2.7734375 -2.7734375 -0.00019368486 -0.00020139096 -0.00026554708 -0.00011411653 -2.7734375 0 Loop time of 2.69598 on 1 procs for 597 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77343210624 -2.77343750199 -2.77343750199 Force two-norm initial, final = 0.0117627 4.89569e-07 Force max component initial, final = 0.00811177 3.67383e-07 Final line search alpha, max atom move = 1 3.67383e-07 Iterations, force evaluations = 597 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5233 | 2.5233 | 2.5233 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049075 | 0.049075 | 0.049075 | 0.0 | 1.82 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.02 Other | | 0.1228 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 799783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799783 -2.7726779 -2.7726779 2.8966541 -4.6048263 5.9959505 7.2988382 -2.7726779 0 799800 -2.7727023 -2.7727023 -0.38018097 -0.20459427 -0.14906498 -0.78688367 -2.7727023 0 799900 -2.7727066 -2.7727066 -0.13675199 -0.24535775 -0.037784649 -0.12711356 -2.7727066 0 800000 -2.772707 -2.772707 0.0033518201 0.043835637 -0.022712674 -0.011067502 -2.772707 0 800100 -2.772707 -2.772707 0.0024457312 -0.0046927021 0.0093964616 0.002633434 -2.772707 0 800200 -2.772707 -2.772707 -0.00082706241 -0.0001345482 -0.0011162861 -0.0012303529 -2.772707 0 800300 -2.772707 -2.772707 -8.5669277e-05 -9.7467141e-05 1.4029969e-05 -0.00017357066 -2.772707 0 800400 -2.772707 -2.772707 -4.8499873e-06 -9.597964e-06 -1.0828919e-05 5.8769212e-06 -2.772707 0 800499 -2.772707 -2.772707 -5.4778975e-09 1.6857021e-08 -5.0491726e-08 1.7201013e-08 -2.772707 0 Loop time of 2.3492 on 1 procs for 716 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77267785362 -2.77270697591 -2.77270697591 Force two-norm initial, final = 0.0148284 3.76539e-10 Force max component initial, final = 0.0101005 7.18753e-11 Final line search alpha, max atom move = 0.5 3.59376e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2139 | 2.2139 | 2.2139 | 0.0 | 94.24 Neigh | 0.0021632 | 0.0021632 | 0.0021632 | 0.0 | 0.09 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 0.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.03 Other | | 0.113 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800499 -2.7716981 -2.7716981 3.6270201 -4.3062349 5.5796945 9.6076005 -2.7716981 0 800500 -2.7717015 -2.7717015 -2.8615807 -4.1347613 -1.8003369 -2.6496439 -2.7717015 0 800600 -2.7717451 -2.7717451 -0.11550138 0.30562655 -0.65437483 0.0022441289 -2.7717451 0 800700 -2.7717458 -2.7717458 0.046736492 -0.042770093 0.066966936 0.11601263 -2.7717458 0 800800 -2.7717459 -2.7717459 0.010654404 -0.005775143 0.026641017 0.011097338 -2.7717459 0 800900 -2.7717459 -2.7717459 0.027625689 0.030163871 0.026279293 0.026433905 -2.7717459 0 801000 -2.7717459 -2.7717459 -0.00038153095 0.00086957278 0.0033268974 -0.005341063 -2.7717459 0 801100 -2.7717459 -2.7717459 -3.8781795e-05 -4.5175428e-05 -5.6315911e-05 -1.4854048e-05 -2.7717459 0 801200 -2.7717459 -2.7717459 4.4728645e-05 2.9638983e-05 2.2122324e-05 8.2424629e-05 -2.7717459 0 801203 -2.7717459 -2.7717459 3.2222075e-06 9.6224631e-06 1.1137897e-05 -1.1093737e-05 -2.7717459 0 Loop time of 2.42583 on 1 procs for 704 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77169809949 -2.77174586059 -2.77174586059 Force two-norm initial, final = 0.0169231 3.71062e-08 Force max component initial, final = 0.0132977 1.54168e-08 Final line search alpha, max atom move = 0.5 7.70841e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2886 | 2.2886 | 2.2886 | 0.0 | 94.34 Neigh | 0.023086 | 0.023086 | 0.023086 | 0.0 | 0.95 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 1.85 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.06822 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 801203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801203 -2.7707034 -2.7707034 3.7670899 -3.4673948 4.8092955 9.959369 -2.7707034 0 801300 -2.7707531 -2.7707531 0.40276427 0.36142785 0.42349003 0.42337493 -2.7707531 0 801400 -2.7707534 -2.7707534 -0.019162838 -0.029288729 -0.0077267214 -0.020473063 -2.7707534 0 801500 -2.7707534 -2.7707534 0.0020086922 0.0030880886 0.0022392771 0.00069871076 -2.7707534 0 801600 -2.7707534 -2.7707534 -2.9498077e-05 3.7524552e-05 1.7017297e-05 -0.00014303608 -2.7707534 0 801700 -2.7707534 -2.7707534 -8.4509297e-06 2.9749167e-07 6.9373062e-06 -3.2587587e-05 -2.7707534 0 801800 -2.7707534 -2.7707534 -9.8390422e-07 3.9169114e-06 1.55042e-06 -8.4190441e-06 -2.7707534 0 801801 -2.7707534 -2.7707534 1.0780513e-05 1.0541169e-05 1.3976224e-05 7.8241474e-06 -2.7707534 0 Loop time of 1.61648 on 1 procs for 598 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 = -2.77070338876 -2.77075343397 -2.77075343397 Force two-norm initial, final = 0.0165138 2.66557e-08 Force max component initial, final = 0.0137875 1.93509e-08 Final line search alpha, max atom move = 1 1.93509e-08 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5319 | 1.5319 | 1.5319 | 0.0 | 94.77 Neigh | 0.002389 | 0.002389 | 0.002389 | 0.0 | 0.15 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 1.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.04 Other | | 0.0626 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801801 -2.7698214 -2.7698214 3.3798578 -2.6507523 3.8634113 8.9269143 -2.7698214 0 801900 -2.7698627 -2.7698627 -0.16643952 -0.08665135 -0.23119786 -0.18146936 -2.7698627 0 802000 -2.7698634 -2.7698634 0.001591573 0.021985777 -0.015078477 -0.0021325806 -2.7698634 0 802100 -2.7698634 -2.7698634 0.031484992 0.032362368 0.029330489 0.032762117 -2.7698634 0 802200 -2.7698634 -2.7698634 -0.0011115077 -0.0016983598 0.00058702493 -0.0022231883 -2.7698634 0 802300 -2.7698634 -2.7698634 -0.00027846771 0.001493021 -0.0011278142 -0.0012006099 -2.7698634 0 802400 -2.7698634 -2.7698634 -4.7944459e-05 -0.00030295628 -0.00026634034 0.00042546325 -2.7698634 0 802500 -2.7698634 -2.7698634 -1.2018728e-05 -3.6994656e-05 4.1277373e-05 -4.03389e-05 -2.7698634 0 802508 -2.7698634 -2.7698634 -1.0186169e-07 -1.7360259e-07 -3.6399932e-07 2.3201685e-07 -2.7698634 0 Loop time of 2.17098 on 1 procs for 707 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76982139479 -2.76986343972 -2.76986343972 Force two-norm initial, final = 0.0143851 2.31973e-08 Force max component initial, final = 0.012361 4.50019e-09 Final line search alpha, max atom move = 0.5 2.25009e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0349 | 2.0349 | 2.0349 | 0.0 | 93.73 Neigh | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.11 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 1.70 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.03 Other | | 0.09599 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802508 -2.7691298 -2.7691298 2.6632705 -1.8720685 2.844076 7.017804 -2.7691298 0 802600 -2.7691541 -2.7691541 0.47561425 0.6138436 0.45091283 0.36208632 -2.7691541 0 802700 -2.7691545 -2.7691545 0.016029428 0.022443284 0.021982499 0.0036625 -2.7691545 0 802800 -2.7691545 -2.7691545 0.0012675255 0.004508326 0.0098594536 -0.010565203 -2.7691545 0 802900 -2.7691545 -2.7691545 0.0011077993 0.0012106234 0.00095421039 0.0011585642 -2.7691545 0 802916 -2.7691545 -2.7691545 1.020441e-05 8.9509519e-05 1.5038677e-05 -7.3934966e-05 -2.7691545 0 Loop time of 1.34643 on 1 procs for 408 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76912977122 -2.76915446846 -2.76915446846 Force two-norm initial, final = 0.0111381 2.48212e-07 Force max component initial, final = 0.00971979 1.24001e-07 Final line search alpha, max atom move = 1 1.24001e-07 Iterations, force evaluations = 408 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 95.89 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.16 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 0.92 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.03 Other | | 0.04025 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802916 -2.7686581 -2.7686581 1.6177572 -1.4599984 1.6513131 4.661957 -2.7686581 0 803000 -2.7686688 -2.7686688 0.021310578 -0.10153651 0.23819602 -0.072727774 -2.7686688 0 803100 -2.768669 -2.768669 0.0092519332 -0.00013078377 0.027890453 -3.8696636e-06 -2.768669 0 803200 -2.768669 -2.768669 0.012256846 0.014571962 0.014732662 0.0074659139 -2.768669 0 803300 -2.768669 -2.768669 -0.00019354521 -0.00025024779 -0.00015193832 -0.00017844951 -2.768669 0 803400 -2.768669 -2.768669 -0.0011251736 -0.0011355022 -0.0018829504 -0.00035706812 -2.768669 0 803500 -2.768669 -2.768669 0.00010819918 0.00017913527 0.00011073749 3.4724792e-05 -2.768669 0 803566 -2.768669 -2.768669 -6.7158875e-05 -0.00013886195 -6.2409694e-05 -2.049823e-07 -2.768669 0 Loop time of 2.09109 on 1 procs for 650 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76865807291 -2.76866901505 -2.76866901505 Force two-norm initial, final = 0.00736329 2.11832e-07 Force max component initial, final = 0.00645798 1.92387e-07 Final line search alpha, max atom move = 1 1.92387e-07 Iterations, force evaluations = 650 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0054 | 2.0054 | 2.0054 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.82 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.03 Other | | 0.06778 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803566 -2.7684225 -2.7684225 0.6839959 -0.78848207 0.66208346 2.1783863 -2.7684225 0 803600 -2.7684247 -2.7684247 0.10574693 0.032288166 0.11580996 0.16914266 -2.7684247 0 803700 -2.7684249 -2.7684249 -0.0076957278 0.0013331874 -0.006336175 -0.018084196 -2.7684249 0 803800 -2.7684249 -2.7684249 0.00073077997 -0.0014817645 0.00063584212 0.0030382623 -2.7684249 0 803900 -2.7684249 -2.7684249 0.0001845109 0.00080075832 0.00012386036 -0.00037108597 -2.7684249 0 803935 -2.7684249 -2.7684249 -0.00032621545 -0.00033455899 -0.00033403732 -0.00031005005 -2.7684249 0 Loop time of 0.860932 on 1 procs for 369 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76842248999 -2.76842487506 -2.76842487506 Force two-norm initial, final = 0.00343804 8.69892e-07 Force max component initial, final = 0.00301793 4.63529e-07 Final line search alpha, max atom move = 1 4.63529e-07 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8206 | 0.8206 | 0.8206 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095518 | 0.0095518 | 0.0095518 | 0.0 | 1.11 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.04 Other | | 0.03033 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 803935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803935 -2.7684313 -2.7684313 -0.088127418 0.10203698 -0.082388458 -0.28403078 -2.7684313 0 804000 -2.7684314 -2.7684314 0.0060611791 0.005222376 0.0015880343 0.011373127 -2.7684314 0 804100 -2.7684314 -2.7684314 -0.00057879723 -0.00018567783 -0.00089389166 -0.0006568222 -2.7684314 0 804173 -2.7684314 -2.7684314 0.00016664656 9.7802236e-05 7.7871218e-05 0.00032426622 -2.7684314 0 Loop time of 0.663693 on 1 procs for 238 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76843129941 -2.7684313503 -2.7684313503 Force two-norm initial, final = 0.000451274 4.83154e-07 Force max component initial, final = 0.000393513 4.49259e-07 Final line search alpha, max atom move = 1 4.49259e-07 Iterations, force evaluations = 238 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63647 | 0.63647 | 0.63647 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064206 | 0.0064206 | 0.0064206 | 0.0 | 0.97 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Other | | 0.02053 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804173 -2.7686853 -2.7686853 -1.1908434 0.76628982 -1.1815744 -3.1572454 -2.7686853 0 804200 -2.7686898 -2.7686898 -0.031910161 -0.03156945 -0.032770275 -0.031390758 -2.7686898 0 804300 -2.76869 -2.76869 -0.010515925 -0.0099099219 -0.019376653 -0.0022611996 -2.76869 0 804400 -2.76869 -2.76869 0.0012310668 -0.00080062669 0.0002607233 0.0042331038 -2.76869 0 804500 -2.76869 -2.76869 8.5424059e-06 1.5957502e-05 3.123405e-06 6.5463106e-06 -2.76869 0 804508 -2.76869 -2.76869 2.6188515e-06 8.7871528e-06 -1.3881786e-05 1.2951188e-05 -2.76869 0 Loop time of 0.859484 on 1 procs for 335 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76868532606 -2.76868996164 -2.76868996164 Force two-norm initial, final = 0.00491295 3.15448e-08 Force max component initial, final = 0.00437421 1.92313e-08 Final line search alpha, max atom move = 1 1.92313e-08 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82137 | 0.82137 | 0.82137 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090196 | 0.0090196 | 0.0090196 | 0.0 | 1.05 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.04 Other | | 0.02866 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804508 -2.7691871 -2.7691871 -1.3579452 2.0043539 -1.5664626 -4.5117268 -2.7691871 0 804600 -2.7691993 -2.7691993 0.078378915 0.11327349 0.093086734 0.028776515 -2.7691993 0 804700 -2.7691993 -2.7691993 -0.00095025778 -0.0047299873 0.0015625065 0.00031670746 -2.7691993 0 804800 -2.7691993 -2.7691993 -2.5833122e-05 3.4743121e-05 -8.4346548e-05 -2.7895938e-05 -2.7691993 0 804864 -2.7691993 -2.7691993 3.5970797e-08 2.7534324e-08 7.1845444e-08 8.5326219e-09 -2.7691993 0 Loop time of 0.755075 on 1 procs for 356 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 = -2.76918705133 -2.76919932235 -2.76919932235 Force two-norm initial, final = 0.00741885 5.62921e-09 Force max component initial, final = 0.00625028 1.1849e-09 Final line search alpha, max atom move = 0.5 5.9245e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71388 | 0.71388 | 0.71388 | 0.0 | 94.54 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.11 Comm | 0.0095448 | 0.0095448 | 0.0095448 | 0.0 | 1.26 Output | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.05 Other | | 0.03045 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 804864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804864 -2.769903 -2.769903 -2.2795097 2.3614772 -2.661007 -6.5389993 -2.769903 0 804900 -2.7699274 -2.7699274 -0.21553345 -0.38922199 -0.12825823 -0.12912013 -2.7699274 0 805000 -2.7699284 -2.7699284 0.0090892461 0.0087579512 0.010760752 0.0077490352 -2.7699284 0 805100 -2.7699284 -2.7699284 -0.00082161997 0.0030735359 0.00018239362 -0.0057207894 -2.7699284 0 805200 -2.7699284 -2.7699284 -0.0040428297 -0.0079225334 -0.0023782168 -0.0018277389 -2.7699284 0 805300 -2.7699284 -2.7699284 -0.0013040547 -0.00124648 -0.000608749 -0.002056935 -2.7699284 0 805400 -2.7699284 -2.7699284 -3.9363409e-05 3.3405466e-05 -5.1277398e-05 -0.00010021829 -2.7699284 0 805473 -2.7699284 -2.7699284 9.0441135e-06 -1.4574679e-05 1.6259106e-05 2.5447913e-05 -2.7699284 0 Loop time of 1.44715 on 1 procs for 609 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76990303689 -2.76992842072 -2.76992842072 Force two-norm initial, final = 0.0106518 4.84138e-08 Force max component initial, final = 0.00905789 3.52522e-08 Final line search alpha, max atom move = 1 3.52522e-08 Iterations, force evaluations = 609 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 95.16 Neigh | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.11 Comm | 0.016164 | 0.016164 | 0.016164 | 0.0 | 1.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.04 Other | | 0.05163 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805473 -2.7707936 -2.7707936 -3.5439707 2.4176139 -4.0976893 -8.9518367 -2.7707936 0 805500 -2.7708305 -2.7708305 -1.4117045 -1.5026617 -1.7108041 -1.0216475 -2.7708305 0 805600 -2.7708358 -2.7708358 0.20579317 0.29003152 0.5573948 -0.23004682 -2.7708358 0 805700 -2.7708363 -2.7708363 -0.035481788 -0.031236341 -0.12693409 0.051725071 -2.7708363 0 805800 -2.7708363 -2.7708363 0.0068128725 0.017622243 0.0229473 -0.020130925 -2.7708363 0 805900 -2.7708364 -2.7708364 -0.010726201 0.0085355135 -0.02363903 -0.017075087 -2.7708364 0 806000 -2.7708364 -2.7708364 0.0036577223 0.0018855026 0.0050526917 0.0040349726 -2.7708364 0 806100 -2.7708364 -2.7708364 -0.0015132997 -0.0010149151 -0.0021619713 -0.0013630128 -2.7708364 0 806200 -2.7708364 -2.7708364 0.00050834232 0.00078618437 0.00054426828 0.00019457431 -2.7708364 0 806300 -2.7708364 -2.7708364 0.00045821554 0.00079992274 0.00052312774 5.1596119e-05 -2.7708364 0 806307 -2.7708364 -2.7708364 0.00076660674 0.00066318478 0.00073915139 0.00089748406 -2.7708364 0 Loop time of 2.53484 on 1 procs for 834 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77079363108 -2.77083635888 -2.77083635888 Force two-norm initial, final = 0.0144307 1.86275e-06 Force max component initial, final = 0.0123982 1.24305e-06 Final line search alpha, max atom move = 1 1.24305e-06 Iterations, force evaluations = 834 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4236 | 2.4236 | 2.4236 | 0.0 | 95.61 Neigh | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.03 Comm | 0.022338 | 0.022338 | 0.022338 | 0.0 | 0.88 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.03 Other | | 0.0871 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 806307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806307 -2.7717786 -2.7717786 -3.7857151 2.720169 -4.4907266 -9.5865877 -2.7717786 0 806400 -2.7718266 -2.7718266 0.07088902 0.10936943 -0.28851027 0.3918079 -2.7718266 0 806500 -2.7718283 -2.7718283 -0.20323899 -0.13755992 -0.23723269 -0.23492436 -2.7718283 0 806600 -2.7718284 -2.7718284 0.030862447 0.015541733 0.082587691 -0.0055420833 -2.7718284 0 806700 -2.7718285 -2.7718285 -0.0023699807 0.017169437 -0.03901188 0.014732501 -2.7718285 0 806800 -2.7718285 -2.7718285 -0.0052469873 -0.0034574423 -0.0076822295 -0.0046012901 -2.7718285 0 806900 -2.7718285 -2.7718285 -0.00021775382 0.001456556 -0.0011654498 -0.0009443677 -2.7718285 0 806937 -2.7718285 -2.7718285 1.8143209e-05 -1.5835505e-05 0.00012967039 -5.9405258e-05 -2.7718285 0 Loop time of 1.47417 on 1 procs for 630 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 = -2.77177859362 -2.77182846379 -2.77182846379 Force two-norm initial, final = 0.0155567 2.27166e-07 Force max component initial, final = 0.0132742 1.79523e-07 Final line search alpha, max atom move = 1 1.79523e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 94.04 Neigh | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.14 Comm | 0.017498 | 0.017498 | 0.017498 | 0.0 | 1.19 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.04 Other | | 0.06756 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806937 -2.7727038 -2.7727038 -3.1623878 4.0996651 -5.1685083 -8.4183203 -2.7727038 0 807000 -2.7727442 -2.7727442 -0.046441133 0.11566377 -0.22801016 -0.026977018 -2.7727442 0 807100 -2.7727451 -2.7727451 -0.0030649186 0.019504338 -0.033659706 0.0049606121 -2.7727451 0 807200 -2.7727452 -2.7727452 0.0028379637 0.0068368598 -0.00093839808 0.0026154294 -2.7727452 0 807300 -2.7727452 -2.7727452 0.0023964072 -3.6088787e-05 0.0042300635 0.0029952467 -2.7727452 0 807400 -2.7727452 -2.7727452 -0.00036629327 -0.0011976482 -0.0015810614 0.0016798298 -2.7727452 0 807500 -2.7727452 -2.7727452 0.00037003967 -0.00032100148 0.0012807026 0.00015041787 -2.7727452 0 807600 -2.7727452 -2.7727452 -0.00014208835 -0.00069228414 0.00043293689 -0.00016691779 -2.7727452 0 807700 -2.7727452 -2.7727452 6.2120527e-05 -1.2088587e-05 -0.00014464164 0.00034309181 -2.7727452 0 807712 -2.7727452 -2.7727452 -0.00013021987 -0.00016385373 -0.00011506192 -0.00011174395 -2.7727452 0 Loop time of 1.86033 on 1 procs for 775 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77270384871 -2.7727451816 -2.7727451816 Force two-norm initial, final = 0.0151702 3.21209e-07 Force max component initial, final = 0.0116537 2.26733e-07 Final line search alpha, max atom move = 1 2.26733e-07 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7692 | 1.7692 | 1.7692 | 0.0 | 95.10 Neigh | 0.0020862 | 0.0020862 | 0.0020862 | 0.0 | 0.11 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 1.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.04 Other | | 0.06714 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807712 -2.7733489 -2.7733489 -2.3419562 4.4127014 -5.5878657 -5.8507044 -2.7733489 0 807800 -2.7733695 -2.7733695 0.12766599 0.11081058 0.093643675 0.1785437 -2.7733695 0 807900 -2.7733698 -2.7733698 0.01749028 0.047877052 0.042626729 -0.038032939 -2.7733698 0 808000 -2.7733698 -2.7733698 -0.0052755 -0.0030965258 -0.00077344553 -0.011956529 -2.7733698 0 808100 -2.7733698 -2.7733698 0.00010541276 -0.0011017294 0.0013938774 2.4090274e-05 -2.7733698 0 808200 -2.7733698 -2.7733698 2.0081516e-05 1.9002714e-05 9.01781e-05 -4.8936268e-05 -2.7733698 0 808220 -2.7733698 -2.7733698 -6.1006626e-05 -2.8643633e-05 -7.6630739e-05 -7.7745505e-05 -2.7733698 0 Loop time of 1.20901 on 1 procs for 508 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77334892314 -2.77336981348 -2.77336981348 Force two-norm initial, final = 0.012963 1.57346e-07 Force max component initial, final = 0.00809765 1.07607e-07 Final line search alpha, max atom move = 1 1.07607e-07 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 95.13 Neigh | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.13 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 1.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.04 Other | | 0.04317 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 808220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808220 -2.7734505 -2.7734505 -0.099502501 5.675644 -5.2575716 -0.71657991 -2.7734505 0 808300 -2.7734527 -2.7734527 -0.05978888 -0.063232961 -0.043194731 -0.072938948 -2.7734527 0 808400 -2.7734528 -2.7734528 0.00045507353 0.0019505623 0.0013176239 -0.0019029656 -2.7734528 0 808500 -2.7734528 -2.7734528 0.0004444918 0.00028322492 0.00037821151 0.00067203898 -2.7734528 0 808572 -2.7734528 -2.7734528 -2.8847624e-06 -5.8176485e-06 -6.338123e-06 3.5014843e-06 -2.7734528 0 Loop time of 0.729687 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77345051627 -2.77345275038 -2.77345275038 Force two-norm initial, final = 0.0107559 2.41206e-08 Force max component initial, final = 0.00785421 8.77309e-09 Final line search alpha, max atom move = 1 8.77309e-09 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69116 | 0.69116 | 0.69116 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091045 | 0.0091045 | 0.0091045 | 0.0 | 1.25 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.05 Other | | 0.02902 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 808572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808572 -2.7727698 -2.7727698 2.4282804 5.9108449 -5.1357906 6.5097868 -2.7727698 0 808600 -2.7727912 -2.7727912 0.41241929 0.57281262 0.066643343 0.59780191 -2.7727912 0 808700 -2.7727934 -2.7727934 0.20879942 0.38725401 0.11415788 0.12498637 -2.7727934 0 808800 -2.7727937 -2.7727937 -0.0041783935 -0.001550783 0.031931905 -0.042916303 -2.7727937 0 808900 -2.7727937 -2.7727937 -0.014777283 -0.015363258 0.00098724424 -0.029955835 -2.7727937 0 809000 -2.7727937 -2.7727937 -0.0022648041 0.002502594 0.0099244615 -0.019221468 -2.7727937 0 809100 -2.7727937 -2.7727937 0.0022073868 0.0031854787 0.0037481393 -0.00031145752 -2.7727937 0 809200 -2.7727937 -2.7727937 0.0014779659 0.00071727653 0.0012336679 0.0024829532 -2.7727937 0 809300 -2.7727937 -2.7727937 -0.00014093246 -0.00051389499 -0.00027603799 0.00036713561 -2.7727937 0 809400 -2.7727937 -2.7727937 1.6634364e-05 -0.00017549268 0.00018045662 4.4939153e-05 -2.7727937 0 809452 -2.7727937 -2.7727937 7.9086658e-06 2.3658434e-05 -1.0418769e-05 1.0486332e-05 -2.7727937 0 Loop time of 1.83127 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77276975912 -2.77279371296 -2.77279371296 Force two-norm initial, final = 0.0143273 4.02142e-08 Force max component initial, final = 0.00900848 3.27372e-08 Final line search alpha, max atom move = 1 3.27372e-08 Iterations, force evaluations = 880 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7323 | 1.7323 | 1.7323 | 0.0 | 94.59 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.04 Comm | 0.023305 | 0.023305 | 0.023305 | 0.0 | 1.27 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.07388 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809452 -2.7712577 -2.7712577 5.4361339 5.6784768 -4.1910754 14.821 -2.7712577 0 809500 -2.7713605 -2.7713605 -0.86054404 -0.85806854 -1.485972 -0.23759159 -2.7713605 0 809600 -2.771366 -2.771366 0.039750237 -0.51214361 0.39169487 0.23969945 -2.771366 0 809700 -2.771367 -2.771367 -0.0039719139 -0.060789493 0.065630887 -0.016757137 -2.771367 0 809800 -2.771367 -2.771367 -0.016920059 0.013175162 -0.020165122 -0.043770216 -2.771367 0 809900 -2.7713671 -2.7713671 -0.0012352288 -0.0023207872 1.2695071e-05 -0.0013975943 -2.7713671 0 810000 -2.7713671 -2.7713671 -0.00041761121 -0.00015113293 -0.00061939273 -0.00048230799 -2.7713671 0 810054 -2.7713671 -2.7713671 -9.224684e-05 -0.00024690344 3.2904564e-05 -6.2741641e-05 -2.7713671 0 Loop time of 1.26591 on 1 procs for 602 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 = -2.77125768524 -2.77136705266 -2.77136705266 Force two-norm initial, final = 0.0234648 3.59384e-07 Force max component initial, final = 0.0205127 3.41796e-07 Final line search alpha, max atom move = 1 3.41796e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 94.46 Neigh | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.15 Comm | 0.016087 | 0.016087 | 0.016087 | 0.0 | 1.27 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.05 Other | | 0.05137 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810054 -2.7691263 -2.7691263 8.4932243 5.52635 -2.7197743 22.673097 -2.7691263 0 810100 -2.7693534 -2.7693534 2.2559676 2.010431 1.6975887 3.059883 -2.7693534 0 810200 -2.7693599 -2.7693599 -0.024834084 0.015714857 -0.022415695 -0.067801413 -2.7693599 0 810300 -2.76936 -2.76936 0.0024835682 -0.00066008899 0.021845298 -0.013734504 -2.76936 0 810400 -2.76936 -2.76936 -0.0012640079 -0.0017573845 0.00049723224 -0.0025318713 -2.76936 0 810474 -2.76936 -2.76936 -0.00010048473 -0.0002126503 0.000243366 -0.00033216989 -2.76936 0 Loop time of 0.862112 on 1 procs for 420 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 = -2.76912630172 -2.76935997523 -2.76935997523 Force two-norm initial, final = 0.0336827 7.77621e-07 Force max component initial, final = 0.0313901 4.59832e-07 Final line search alpha, max atom move = 1 4.59832e-07 Iterations, force evaluations = 420 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81308 | 0.81308 | 0.81308 | 0.0 | 94.31 Neigh | 0.0027611 | 0.0027611 | 0.0027611 | 0.0 | 0.32 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 1.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.04 Other | | 0.03473 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 810474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810474 -2.7667326 -2.7667326 9.7847342 3.6465507 -1.5957504 27.303402 -2.7667326 0 810500 -2.7670305 -2.7670305 -1.3972345 -4.4525382 0.95140951 -0.6905748 -2.7670305 0 810600 -2.7670503 -2.7670503 -0.21949796 -0.26490199 0.15098572 -0.54457762 -2.7670503 0 810700 -2.7670529 -2.7670529 -0.22990958 -0.22805587 -0.16870794 -0.29296494 -2.7670529 0 810800 -2.7670544 -2.7670544 -0.11978148 -0.19073773 -0.1106932 -0.057913495 -2.7670544 0 810900 -2.7670555 -2.7670555 -0.0084918018 -0.021431191 -0.011231391 0.0071871768 -2.7670555 0 811000 -2.7670555 -2.7670555 0.00026832021 0.00032357744 0.0013844156 -0.00090303241 -2.7670555 0 811100 -2.7670555 -2.7670555 -3.317347e-05 -0.00016777596 -4.9669356e-05 0.0001179249 -2.7670555 0 811180 -2.7670555 -2.7670555 -3.5583052e-09 -4.1067787e-07 2.0147209e-07 1.9853087e-07 -2.7670555 0 Loop time of 1.7681 on 1 procs for 706 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76673263543 -2.76705549788 -2.76705549788 Force two-norm initial, final = 0.0396112 9.5314e-09 Force max component initial, final = 0.0378194 2.24653e-09 Final line search alpha, max atom move = 0.5 1.12327e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 93.59 Neigh | 0.0027468 | 0.0027468 | 0.0027468 | 0.0 | 0.16 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 1.07 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.04 Other | | 0.09095 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 811180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811180 -2.76434 -2.76434 9.5059645 1.6998762 -1.3734274 28.191445 -2.76434 0 811200 -2.764652 -2.764652 -0.30583388 7.50013 -3.3379165 -5.0797151 -2.764652 0 811300 -2.7646861 -2.7646861 -0.24217901 -0.35162242 -0.25828444 -0.11663016 -2.7646861 0 811400 -2.7646866 -2.7646866 -0.049710894 -0.035836481 -0.050185995 -0.063110206 -2.7646866 0 811500 -2.7646867 -2.7646867 -0.1075389 -0.099515021 -0.11320864 -0.10989303 -2.7646867 0 811600 -2.7646867 -2.7646867 0.017747555 0.017728798 0.014109069 0.021404798 -2.7646867 0 811700 -2.7646867 -2.7646867 0.020924133 0.029051202 0.012031578 0.021689617 -2.7646867 0 811800 -2.7646867 -2.7646867 0.0031868628 0.0050328695 -0.00077279366 0.0053005126 -2.7646867 0 811900 -2.7646867 -2.7646867 0.00094672448 0.0011999541 0.001228901 0.00041131834 -2.7646867 0 811998 -2.7646867 -2.7646867 -9.1065211e-05 -0.00014902671 -0.00011067862 -1.3490306e-05 -2.7646867 0 Loop time of 2.64547 on 1 procs for 818 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76434003629 -2.7646866958 -2.7646866958 Force two-norm initial, final = 0.0406628 2.59159e-07 Force max component initial, final = 0.0390725 2.06703e-07 Final line search alpha, max atom move = 1 2.06703e-07 Iterations, force evaluations = 818 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4807 | 2.4807 | 2.4807 | 0.0 | 93.77 Neigh | 0.0030062 | 0.0030062 | 0.0030062 | 0.0 | 0.11 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 0.93 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.03 Other | | 0.1361 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 811998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811998 -2.7621146 -2.7621146 8.9673008 0.15729881 -0.93524882 27.679852 -2.7621146 0 812000 -2.7621361 -2.7621361 0.63239401 2.8574303 3.2006942 -4.1609425 -2.7621361 0 812100 -2.7624386 -2.7624386 0.33593383 0.61557465 0.38475679 0.0074700356 -2.7624386 0 812200 -2.762439 -2.762439 -0.15829783 -0.26302771 -0.12451178 -0.087354016 -2.762439 0 812300 -2.762439 -2.762439 0.0091565198 0.01483321 0.01162716 0.0010091893 -2.762439 0 812400 -2.762439 -2.762439 -0.00020269891 -6.2643017e-05 0.00032355492 -0.00086900864 -2.762439 0 812444 -2.762439 -2.762439 5.1538547e-05 0.00017312655 -0.00026102042 0.00024250951 -2.762439 0 Loop time of 1.44408 on 1 procs for 446 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76211455687 -2.76243904987 -2.76243904987 Force two-norm initial, final = 0.0398131 6.42005e-07 Force max component initial, final = 0.0383881 3.62195e-07 Final line search alpha, max atom move = 1 3.62195e-07 Iterations, force evaluations = 446 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 94.46 Neigh | 0.0035763 | 0.0035763 | 0.0035763 | 0.0 | 0.25 Comm | 0.01411 | 0.01411 | 0.01411 | 0.0 | 0.98 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.03 Other | | 0.06178 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812444 -2.7601223 -2.7601223 8.5516237 0.16728972 -0.59905255 26.086634 -2.7601223 0 812500 -2.7604039 -2.7604039 0.1095403 -0.12214149 -0.85318858 1.303951 -2.7604039 0 812600 -2.7604117 -2.7604117 -0.36913159 -0.40428322 -0.27871726 -0.42439429 -2.7604117 0 812700 -2.7604119 -2.7604119 0.015717754 -0.0066831065 0.11680883 -0.062972465 -2.7604119 0 812800 -2.7604119 -2.7604119 -0.00034865775 0.0093398319 -0.0051503861 -0.0052354191 -2.7604119 0 812900 -2.7604119 -2.7604119 -0.018622881 -0.010994997 -0.025988719 -0.018884928 -2.7604119 0 813000 -2.7604119 -2.7604119 -0.0030784497 0.0099715638 -0.012012258 -0.0071946551 -2.7604119 0 813100 -2.7604119 -2.7604119 0.0022515929 0.0025985219 0.0035907891 0.00056546791 -2.7604119 0 813200 -2.7604119 -2.7604119 0.00014469722 -8.9293286e-05 0.00024570223 0.00027768272 -2.7604119 0 813273 -2.7604119 -2.7604119 -3.2812048e-05 -2.5855864e-05 -1.1702344e-05 -6.0877934e-05 -2.7604119 0 Loop time of 2.63239 on 1 procs for 829 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76012225374 -2.7604119315 -2.7604119315 Force two-norm initial, final = 0.0374914 1.4702e-07 Force max component initial, final = 0.0362 8.4477e-08 Final line search alpha, max atom move = 1 8.4477e-08 Iterations, force evaluations = 829 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4908 | 2.4908 | 2.4908 | 0.0 | 94.62 Neigh | 0.003484 | 0.003484 | 0.003484 | 0.0 | 0.13 Comm | 0.055559 | 0.055559 | 0.055559 | 0.0 | 2.11 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.08158 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 813273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813273 -2.7583992 -2.7583992 7.3677728 -0.91311234 -0.35649385 23.372925 -2.7583992 0 813300 -2.7586148 -2.7586148 0.16710713 0.20204014 0.046391339 0.25288992 -2.7586148 0 813400 -2.7586261 -2.7586261 0.22555554 0.47053206 0.161196 0.044938569 -2.7586261 0 813500 -2.7586272 -2.7586272 0.011144723 -0.042550957 -0.0703955 0.14638063 -2.7586272 0 813600 -2.7586277 -2.7586277 -0.019470921 -0.063895757 -0.15604675 0.16152974 -2.7586277 0 813700 -2.758628 -2.758628 -0.0028501036 0.0098817258 -0.0022408412 -0.016191195 -2.758628 0 813800 -2.758628 -2.758628 0.0029089018 -0.00070037708 0.0038958813 0.0055312013 -2.758628 0 813900 -2.758628 -2.758628 -0.00062358039 -0.0023858771 -0.00091950866 0.0014346446 -2.758628 0 813980 -2.758628 -2.758628 5.7015309e-06 8.8315865e-07 4.5034286e-06 1.1718006e-05 -2.758628 0 Loop time of 2.37032 on 1 procs for 707 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75839918786 -2.75862801156 -2.75862801156 Force two-norm initial, final = 0.0335992 2.06545e-07 Force max component initial, final = 0.0324542 4.68303e-08 Final line search alpha, max atom move = 0.5 2.34151e-08 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2643 | 2.2643 | 2.2643 | 0.0 | 95.53 Neigh | 0.0057878 | 0.0057878 | 0.0057878 | 0.0 | 0.24 Comm | 0.036235 | 0.036235 | 0.036235 | 0.0 | 1.53 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.03 Other | | 0.06315 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 813980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813980 -2.7587666 -2.7587666 -0.17828414 0.22591142 0.38481914 -1.145583 -2.7587666 0 814000 -2.7587675 -2.7587675 0.096985087 0.36898362 -0.11207673 0.034048366 -2.7587675 0 814100 -2.7587675 -2.7587675 -0.0009359899 -0.0026933028 -0.00051864423 0.00040397735 -2.7587675 0 814200 -2.7587675 -2.7587675 0.0012199255 0.0041455407 0.00066717147 -0.0011529358 -2.7587675 0 814300 -2.7587675 -2.7587675 -1.192626e-05 -2.0451948e-05 -1.9668995e-05 4.342162e-06 -2.7587675 0 814336 -2.7587675 -2.7587675 -2.4825193e-09 -2.9118943e-09 -9.5407271e-09 5.0050635e-09 -2.7587675 0 Loop time of 0.877129 on 1 procs for 356 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75876661082 -2.75876754542 -2.75876754542 Force two-norm initial, final = 0.00179331 1.99822e-09 Force max component initial, final = 0.00159154 3.5998e-10 Final line search alpha, max atom move = 0.5 1.7999e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82323 | 0.82323 | 0.82323 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096545 | 0.0096545 | 0.0096545 | 0.0 | 1.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.04 Other | | 0.04385 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 814336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814336 -2.7570566 -2.7570566 6.301903 -1.225611 -0.21616724 20.347487 -2.7570566 0 814400 -2.7572276 -2.7572276 0.075631159 0.17124505 0.44048614 -0.38483772 -2.7572276 0 814500 -2.7572308 -2.7572308 -0.016623 0.11403863 0.15646482 -0.32037245 -2.7572308 0 814600 -2.7572314 -2.7572314 -0.19516232 -0.22190166 -0.17923626 -0.18434903 -2.7572314 0 814700 -2.7572315 -2.7572315 -0.11171549 -0.12198223 -0.05930008 -0.15386417 -2.7572315 0 814800 -2.7572316 -2.7572316 0.0012676002 0.010543767 0.0016292386 -0.0083702043 -2.7572316 0 814900 -2.7572316 -2.7572316 0.00050421144 0.00025888022 0.00031887871 0.00093487539 -2.7572316 0 815000 -2.7572316 -2.7572316 -0.00014867061 -0.00019946826 -0.00031316659 6.6623014e-05 -2.7572316 0 815045 -2.7572316 -2.7572316 -8.8501101e-07 -1.9136778e-06 -1.6617575e-07 -5.7517948e-07 -2.7572316 0 Loop time of 2.20775 on 1 procs for 709 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75705661472 -2.7572315571 -2.7572315571 Force two-norm initial, final = 0.0292719 6.99222e-08 Force max component initial, final = 0.0282678 1.67469e-08 Final line search alpha, max atom move = 0.5 8.37344e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0967 | 2.0967 | 2.0967 | 0.0 | 94.97 Neigh | 0.0028031 | 0.0028031 | 0.0028031 | 0.0 | 0.13 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.04 Other | | 0.08595 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 815045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815045 -2.7558079 -2.7558079 5.6221899 -1.0027027 0.024422594 17.84485 -2.7558079 0 815100 -2.7559359 -2.7559359 0.78242643 0.26470857 0.89459213 1.1879786 -2.7559359 0 815200 -2.7559394 -2.7559394 0.11195865 0.085937482 -0.15263886 0.40257733 -2.7559394 0 815300 -2.7559398 -2.7559398 0.016304245 -0.053883068 -0.14042226 0.24321806 -2.7559398 0 815400 -2.7559401 -2.7559401 0.039638766 0.03439348 0.034910426 0.049612392 -2.7559401 0 815500 -2.7559401 -2.7559401 -0.011541152 -0.025079918 -0.00026119891 -0.0092823394 -2.7559401 0 815600 -2.7559401 -2.7559401 -0.0062392269 -0.012875985 0.00095615503 -0.0067978507 -2.7559401 0 815700 -2.7559402 -2.7559402 -0.0025431459 -0.0049745597 0.00038062855 -0.0030355067 -2.7559402 0 815800 -2.7559402 -2.7559402 -0.00016151963 0.00013670363 0.00032775458 -0.0009490171 -2.7559402 0 815900 -2.7559402 -2.7559402 1.3490972e-06 0.00080915996 0.00062844262 -0.0014335553 -2.7559402 0 816000 -2.7559402 -2.7559402 2.9604259e-05 0.00011626943 0.00012394084 -0.00015139749 -2.7559402 0 816100 -2.7559402 -2.7559402 -3.7609044e-06 -9.0756306e-06 -1.1945946e-05 9.7388639e-06 -2.7559402 0 Loop time of 2.77314 on 1 procs for 1055 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 = -2.75580791313 -2.75594015117 -2.75594015117 Force two-norm initial, final = 0.0256274 3.15444e-08 Force max component initial, final = 0.0248028 1.66104e-08 Final line search alpha, max atom move = 0.5 8.30519e-09 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6125 | 2.6125 | 2.6125 | 0.0 | 94.21 Neigh | 0.0031888 | 0.0031888 | 0.0031888 | 0.0 | 0.11 Comm | 0.032175 | 0.032175 | 0.032175 | 0.0 | 1.16 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.04 Other | | 0.1239 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 816100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816100 -2.7547885 -2.7547885 4.6088401 -0.99258551 0.045150717 14.773955 -2.7547885 0 816200 -2.7548801 -2.7548801 0.048244418 0.020411016 0.043240085 0.081082154 -2.7548801 0 816300 -2.7548801 -2.7548801 -0.018598162 -0.037526353 0.026490516 -0.04475865 -2.7548801 0 816400 -2.7548801 -2.7548801 -0.0046659993 -0.032880306 0.0054896383 0.01339267 -2.7548801 0 816500 -2.7548801 -2.7548801 0.00024585804 0.0024062353 0.0069522104 -0.0086208716 -2.7548801 0 816600 -2.7548801 -2.7548801 -5.6305531e-05 6.2107652e-05 -1.7479494e-06 -0.0002292763 -2.7548801 0 816667 -2.7548801 -2.7548801 5.4046308e-06 2.2331838e-06 1.3007795e-05 9.7291394e-07 -2.7548801 0 Loop time of 1.51259 on 1 procs for 567 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75478845927 -2.75488011353 -2.75488011353 Force two-norm initial, final = 0.0212262 1.85193e-08 Force max component initial, final = 0.0205436 1.80937e-08 Final line search alpha, max atom move = 1 1.80937e-08 Iterations, force evaluations = 567 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 94.32 Neigh | 0.002605 | 0.002605 | 0.002605 | 0.0 | 0.17 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 1.05 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.04 Other | | 0.06675 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 816667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816667 -2.7539797 -2.7539797 3.6466253 -0.88971935 0.047360358 11.782235 -2.7539797 0 816700 -2.7540346 -2.7540346 0.36640304 -0.53457744 -0.20261761 1.8364042 -2.7540346 0 816800 -2.7540387 -2.7540387 0.030831763 0.10388388 0.050280308 -0.061668897 -2.7540387 0 816900 -2.7540388 -2.7540388 -0.019476761 -0.019281497 -0.027657362 -0.011491424 -2.7540388 0 817000 -2.7540388 -2.7540388 0.0014835563 0.001656031 0.00039854152 0.0023960964 -2.7540388 0 817022 -2.7540388 -2.7540388 -4.2719358e-06 -7.6471849e-06 1.1559065e-06 -6.3245291e-06 -2.7540388 0 Loop time of 0.808454 on 1 procs for 355 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75397969529 -2.75403876731 -2.75403876731 Force two-norm initial, final = 0.0169347 2.53462e-07 Force max component initial, final = 0.0163896 6.05689e-08 Final line search alpha, max atom move = 0.5 3.02845e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76662 | 0.76662 | 0.76662 | 0.0 | 94.82 Neigh | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.20 Comm | 0.0096085 | 0.0096085 | 0.0096085 | 0.0 | 1.19 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.04 Other | | 0.03021 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817022 -2.7533697 -2.7533697 2.7379126 -0.7250943 0.039193815 8.8996384 -2.7533697 0 817100 -2.7534031 -2.7534031 0.052256727 -0.011738469 0.24152632 -0.073017674 -2.7534031 0 817200 -2.7534039 -2.7534039 0.027669014 0.046128053 0.03337943 0.0034995579 -2.7534039 0 817300 -2.7534039 -2.7534039 0.024455351 0.038778734 0.016334826 0.018252494 -2.7534039 0 817400 -2.7534039 -2.7534039 0.0002589209 0.0018668499 0.0013786344 -0.0024687216 -2.7534039 0 817500 -2.7534039 -2.7534039 0.0002921108 -0.0012527964 0.00063374671 0.0014953821 -2.7534039 0 817600 -2.7534039 -2.7534039 0.00017708072 0.00039558694 4.2492969e-05 9.3162253e-05 -2.7534039 0 817614 -2.7534039 -2.7534039 3.1530852e-06 -3.8834182e-05 8.7529636e-06 3.9540475e-05 -2.7534039 0 Loop time of 1.32446 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 = -2.75336969824 -2.75340390436 -2.75340390436 Force two-norm initial, final = 0.0127957 9.86886e-08 Force max component initial, final = 0.0123835 5.50195e-08 Final line search alpha, max atom move = 1 5.50195e-08 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 94.52 Neigh | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.14 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 1.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.05352 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817614 -2.7529488 -2.7529488 1.8783042 -0.522011 0.025527172 6.1313966 -2.7529488 0 817700 -2.7529649 -2.7529649 0.091619914 0.019991547 -0.094295442 0.34916364 -2.7529649 0 817800 -2.7529652 -2.7529652 -0.049070612 0.0597006 -0.11749657 -0.089415868 -2.7529652 0 817900 -2.7529653 -2.7529653 0.0013427005 -0.020064482 0.020931872 0.0031607116 -2.7529653 0 818000 -2.7529653 -2.7529653 -0.0046405092 0.014812177 -0.02089276 -0.007840944 -2.7529653 0 818100 -2.7529653 -2.7529653 0.0019028658 0.0051195624 0.0013023503 -0.0007133153 -2.7529653 0 818200 -2.7529653 -2.7529653 0.0003447304 0.00014189146 0.00091252155 -2.0221824e-05 -2.7529653 0 818300 -2.7529653 -2.7529653 0.00011881058 0.00011834229 0.00010230231 0.00013578713 -2.7529653 0 818400 -2.7529653 -2.7529653 1.1368747e-06 1.1131302e-06 1.7225386e-06 5.7495518e-07 -2.7529653 0 818412 -2.7529653 -2.7529653 -4.9783781e-07 3.6734529e-07 -2.2086487e-06 3.4778999e-07 -2.7529653 0 Loop time of 1.79364 on 1 procs for 798 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 = -2.75294881137 -2.75296530799 -2.75296530799 Force two-norm initial, final = 0.00881736 3.7537e-09 Force max component initial, final = 0.00853363 3.07444e-09 Final line search alpha, max atom move = 0.5 1.53722e-09 Iterations, force evaluations = 798 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6975 | 1.6975 | 1.6975 | 0.0 | 94.64 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.04 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 1.24 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.04 Other | | 0.07217 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 818412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818412 -2.7527101 -2.7527101 1.060173 -0.29806664 0.0091113128 3.4694744 -2.7527101 0 818500 -2.7527155 -2.7527155 0.0026018099 -0.0015133914 0.011911097 -0.0025922755 -2.7527155 0 818600 -2.7527155 -2.7527155 -0.0052390836 -0.0075631726 -0.007534342 -0.00061973625 -2.7527155 0 818700 -2.7527155 -2.7527155 0.00021751369 0.00024328856 0.00017228156 0.00023697095 -2.7527155 0 818716 -2.7527155 -2.7527155 -3.6221496e-05 -3.7770869e-05 -3.2308993e-05 -3.8584628e-05 -2.7527155 0 Loop time of 0.732952 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75271012316 -2.75271549567 -2.75271549567 Force two-norm initial, final = 0.00498937 8.94835e-08 Force max component initial, final = 0.00482958 5.37107e-08 Final line search alpha, max atom move = 1 5.37107e-08 Iterations, force evaluations = 304 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69486 | 0.69486 | 0.69486 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086989 | 0.0086989 | 0.0086989 | 0.0 | 1.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.05 Other | | 0.029 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818716 -2.7526497 -2.7526497 0.27465802 -0.067247004 -0.0084304579 0.89965152 -2.7526497 0 818800 -2.75265 -2.75265 -0.064803966 -0.040040707 -0.035039825 -0.11933137 -2.75265 0 818900 -2.7526501 -2.7526501 0.014345379 -0.0039389718 0.017582137 0.029392971 -2.7526501 0 819000 -2.7526501 -2.7526501 -0.0020200596 0.0014127031 -0.0031038838 -0.0043689982 -2.7526501 0 819100 -2.7526501 -2.7526501 -0.0002153094 -0.00022800946 0.00036995418 -0.00078787293 -2.7526501 0 819200 -2.7526501 -2.7526501 8.3896941e-05 0.0001393668 9.1393384e-05 2.0930639e-05 -2.7526501 0 819300 -2.7526501 -2.7526501 -1.8713458e-07 1.0629122e-06 -6.6434949e-06 5.019179e-06 -2.7526501 0 819376 -2.7526501 -2.7526501 -1.7937246e-10 6.1494809e-09 1.0213988e-09 -7.7089971e-09 -2.7526501 0 Loop time of 1.4565 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 = -2.75264968909 -2.75265005683 -2.75265005683 Force two-norm initial, final = 0.00129271 1.59387e-11 Force max component initial, final = 0.00125245 1.07321e-11 Final line search alpha, max atom move = 1 1.07321e-11 Iterations, force evaluations = 660 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3803 | 1.3803 | 1.3803 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 1.22 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.04 Other | | 0.05771 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 819376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819376 -2.7527666 -2.7527666 -0.48718396 0.15916599 -0.025989744 -1.5947281 -2.7527666 0 819400 -2.7527676 -2.7527676 0.11983233 0.23189312 0.050525621 0.077078234 -2.7527676 0 819500 -2.7527678 -2.7527678 -0.0047106826 -0.028261144 0.0035439991 0.010585097 -2.7527678 0 819600 -2.7527678 -2.7527678 -0.0033042876 0.0010092381 -0.0032427334 -0.0076793673 -2.7527678 0 819700 -2.7527678 -2.7527678 0.0071898088 0.0025998345 0.014881871 0.0040877212 -2.7527678 0 819758 -2.7527678 -2.7527678 7.6652509e-07 5.880373e-07 -6.9751635e-07 2.4090543e-06 -2.7527678 0 Loop time of 0.855853 on 1 procs for 382 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 = -2.75276661105 -2.75276778776 -2.75276778776 Force two-norm initial, final = 0.0022963 1.35005e-08 Force max component initial, final = 0.00222016 3.35385e-09 Final line search alpha, max atom move = 0.5 1.67692e-09 Iterations, force evaluations = 382 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81074 | 0.81074 | 0.81074 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 1.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.03409 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 819758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819758 -2.7530631 -2.7530631 -1.2341796 0.37085255 -0.042823389 -4.0305681 -2.7530631 0 819800 -2.7530702 -2.7530702 -0.35954712 0.086773364 -0.54651615 -0.61889856 -2.7530702 0 819900 -2.7530707 -2.7530707 -0.0032611682 -0.039304913 0.049095889 -0.01957448 -2.7530707 0 820000 -2.7530707 -2.7530707 0.0016884282 0.0063427572 -0.0017751535 0.00049768094 -2.7530707 0 820100 -2.7530707 -2.7530707 0.0051620685 0.0024057106 0.0086104751 0.0044700198 -2.7530707 0 820192 -2.7530707 -2.7530707 0.00012186289 5.4518657e-05 7.7025605e-05 0.00023404441 -2.7530707 0 Loop time of 0.973985 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75306305759 -2.75307071905 -2.75307071905 Force two-norm initial, final = 0.00579939 4.55315e-07 Force max component initial, final = 0.00561105 3.25818e-07 Final line search alpha, max atom move = 1 3.25818e-07 Iterations, force evaluations = 434 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92227 | 0.92227 | 0.92227 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 1.23 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.04 Other | | 0.03921 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 820192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820192 -2.7535442 -2.7535442 -1.9741732 0.55789619 -0.057818716 -6.422597 -2.7535442 0 820200 -2.7535592 -2.7535592 -0.22001019 -0.63144863 0.51214734 -0.54072928 -2.7535592 0 820300 -2.7535635 -2.7535635 -0.23713417 0.074485935 -0.48613226 -0.29975618 -2.7535635 0 820400 -2.753564 -2.753564 -0.093395592 -0.1434796 -0.033294674 -0.1034125 -2.753564 0 820500 -2.7535641 -2.7535641 -0.013700656 -0.0037864475 -0.026059164 -0.011256356 -2.7535641 0 820600 -2.7535641 -2.7535641 0.0031170422 -0.011413005 0.0053283708 0.015435761 -2.7535641 0 820700 -2.7535641 -2.7535641 -0.00034375981 6.2569089e-05 -0.00031831377 -0.00077553474 -2.7535641 0 820800 -2.7535641 -2.7535641 7.3378136e-05 4.5174202e-05 0.00015975409 1.5206114e-05 -2.7535641 0 820900 -2.7535641 -2.7535641 4.7280401e-06 -5.4653134e-06 7.4320521e-06 1.2217382e-05 -2.7535641 0 820903 -2.7535641 -2.7535641 -1.2794541e-08 3.8980406e-08 -3.3875223e-08 -4.3488806e-08 -2.7535641 0 Loop time of 1.6976 on 1 procs for 711 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7535442167 -2.75356405866 -2.75356405866 Force two-norm initial, final = 0.00923745 1.92276e-09 Force max component initial, final = 0.00894003 4.31402e-10 Final line search alpha, max atom move = 0.5 2.15701e-10 Iterations, force evaluations = 711 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6108 | 1.6108 | 1.6108 | 0.0 | 94.89 Neigh | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.07 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 1.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.06488 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 820903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820903 -2.7542181 -2.7542181 -2.7143322 0.70933712 -0.069666496 -8.7826674 -2.7542181 0 821000 -2.754256 -2.754256 -0.024612659 -0.0027358607 -0.040751395 -0.030350721 -2.754256 0 821100 -2.754256 -2.754256 -0.00037406164 -0.0030964625 0.0011685187 0.00080575892 -2.754256 0 821200 -2.754256 -2.754256 0.00087540295 0.0013372804 0.00040831368 0.00088061481 -2.754256 0 821300 -2.754256 -2.754256 -2.7742012e-06 -9.9018119e-05 1.1371874e-05 7.9323641e-05 -2.754256 0 821304 -2.754256 -2.754256 -2.709745e-06 1.876253e-06 4.9127297e-05 -5.9132785e-05 -2.754256 0 Loop time of 0.886755 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75421813781 -2.7542560083 -2.7542560083 Force two-norm initial, final = 0.0126266 1.91598e-07 Force max component initial, final = 0.0122229 8.22952e-08 Final line search alpha, max atom move = 1 8.22952e-08 Iterations, force evaluations = 401 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83866 | 0.83866 | 0.83866 | 0.0 | 94.58 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.13 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 1.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.0355 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 821304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821304 -2.7550954 -2.7550954 -3.4592057 0.81273883 -0.075506893 -11.114849 -2.7550954 0 821400 -2.7551565 -2.7551565 -0.38099714 -0.55397748 -0.46049425 -0.1285197 -2.7551565 0 821500 -2.7551573 -2.7551573 0.053953772 0.11069303 0.029012288 0.022156 -2.7551573 0 821600 -2.7551573 -2.7551573 -0.024435544 -0.040246088 -0.043573094 0.010512549 -2.7551573 0 821700 -2.7551573 -2.7551573 0.00064534593 0.0074795269 -0.0049827927 -0.00056069643 -2.7551573 0 821800 -2.7551573 -2.7551573 -0.017611469 -0.011923371 -0.0071929924 -0.033718045 -2.7551573 0 821900 -2.7551573 -2.7551573 -0.0012039642 -0.0012575985 -0.0010612115 -0.0012930827 -2.7551573 0 821919 -2.7551573 -2.7551573 -0.00023193016 -5.0177479e-05 -0.00046081606 -0.00018479694 -2.7551573 0 Loop time of 1.33155 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75509538051 -2.75515733214 -2.75515733214 Force two-norm initial, final = 0.0159722 7.51403e-07 Force max component initial, final = 0.0154647 6.40974e-07 Final line search alpha, max atom move = 1 6.40974e-07 Iterations, force evaluations = 615 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 94.59 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.08 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 1.26 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.05 Other | | 0.05355 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 821919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821919 -2.7561918 -2.7561918 -3.861701 1.3196784 -0.020213799 -12.884568 -2.7561918 0 822000 -2.7562786 -2.7562786 0.098812506 0.15209448 0.093442414 0.050900628 -2.7562786 0 822100 -2.7562804 -2.7562804 0.03724052 -0.16540605 0.04624215 0.23088546 -2.7562804 0 822200 -2.7562804 -2.7562804 0.012529222 0.02061636 0.0056795352 0.011291769 -2.7562804 0 822300 -2.7562804 -2.7562804 0.0016694175 -0.0020788491 0.0053621834 0.0017249181 -2.7562804 0 822378 -2.7562804 -2.7562804 -0.00026974072 0.00021832442 -0.0002263408 -0.00080120578 -2.7562804 0 Loop time of 1.05102 on 1 procs for 459 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 = -2.75619175382 -2.75628043455 -2.75628043455 Force two-norm initial, final = 0.0185949 1.32459e-06 Force max component initial, final = 0.0179212 1.1144e-06 Final line search alpha, max atom move = 1 1.1144e-06 Iterations, force evaluations = 459 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99446 | 0.99446 | 0.99446 | 0.0 | 94.62 Neigh | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.08 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 1.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.04 Other | | 0.04223 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 822378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822378 -2.7575241 -2.7575241 -4.2776969 1.7629275 0.033536615 -14.629555 -2.7575241 0 822400 -2.7576262 -2.7576262 -0.3839032 -1.1845347 0.18632659 -0.15350153 -2.7576262 0 822500 -2.7576448 -2.7576448 -0.10777967 -0.44650632 0.019381089 0.10378621 -2.7576448 0 822600 -2.7576467 -2.7576467 -0.042656004 -0.02617052 -0.11449479 0.012697296 -2.7576467 0 822700 -2.7576468 -2.7576468 -0.010651843 0.020181721 -0.022501943 -0.029635307 -2.7576468 0 822800 -2.7576468 -2.7576468 -0.0069391597 -0.0067794001 -0.0061447323 -0.0078933468 -2.7576468 0 822900 -2.7576468 -2.7576468 0.00034924269 0.00023943147 0.00012343542 0.00068486118 -2.7576468 0 823000 -2.7576468 -2.7576468 -1.1250212e-05 -4.1924031e-06 -7.6350309e-07 -2.8794729e-05 -2.7576468 0 823057 -2.7576468 -2.7576468 -2.3981862e-06 -8.8019493e-06 -7.0670641e-06 8.6744548e-06 -2.7576468 0 Loop time of 1.87766 on 1 procs for 679 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75752414543 -2.75764678862 -2.75764678862 Force two-norm initial, final = 0.0211848 1.9832e-08 Force max component initial, final = 0.0203404 1.22317e-08 Final line search alpha, max atom move = 1 1.22317e-08 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7811 | 1.7811 | 1.7811 | 0.0 | 94.86 Neigh | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.09 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 1.00 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.0752 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823057 -2.7590968 -2.7590968 -5.3720713 1.1242411 0.030396392 -17.270851 -2.7590968 0 823100 -2.7592503 -2.7592503 -0.9724487 -2.1168346 0.6291855 -1.429697 -2.7592503 0 823200 -2.759261 -2.759261 -0.0024169684 -0.044206269 -0.072964791 0.10992016 -2.759261 0 823300 -2.7592615 -2.7592615 -0.03214374 -0.045313506 0.031028059 -0.082145772 -2.7592615 0 823400 -2.7592616 -2.7592616 -0.02314807 -0.022918065 -0.013928613 -0.032597531 -2.7592616 0 823500 -2.7592616 -2.7592616 -0.014655292 0.0030219465 -0.056985098 0.0099972769 -2.7592616 0 823600 -2.7592616 -2.7592616 -0.00017318763 -0.00018594549 1.7108872e-06 -0.00033532829 -2.7592616 0 823700 -2.7592616 -2.7592616 -2.6588697e-06 1.4716062e-05 -7.0084945e-06 -1.5684177e-05 -2.7592616 0 823763 -2.7592616 -2.7592616 -3.0722969e-08 -1.0695795e-07 -8.3235571e-09 2.31126e-08 -2.7592616 0 Loop time of 1.78684 on 1 procs for 706 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75909678502 -2.75926158378 -2.75926158378 Force two-norm initial, final = 0.024849 3.98429e-09 Force max component initial, final = 0.0240023 1.00183e-09 Final line search alpha, max atom move = 0.5 5.00917e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7029 | 1.7029 | 1.7029 | 0.0 | 95.30 Neigh | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.11 Comm | 0.01928 | 0.01928 | 0.01928 | 0.0 | 1.08 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.04 Other | | 0.06185 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823763 -2.7609136 -2.7609136 -6.6008674 0.16976206 0.15224428 -20.124608 -2.7609136 0 823800 -2.7611174 -2.7611174 -1.0794526 -1.0867929 -0.88824112 -1.2633238 -2.7611174 0 823900 -2.7611303 -2.7611303 0.090587315 -0.21533939 -0.25270674 0.73980808 -2.7611303 0 824000 -2.7611318 -2.7611318 0.13772783 0.072685006 0.12586397 0.2146345 -2.7611318 0 824100 -2.7611322 -2.7611322 0.079489743 0.16557929 0.027619223 0.04527071 -2.7611322 0 824200 -2.7611322 -2.7611322 -0.01547731 -0.0010076363 0.0048551696 -0.050279463 -2.7611322 0 824300 -2.7611322 -2.7611322 0.041158872 0.046737207 0.044156354 0.032583054 -2.7611322 0 824400 -2.7611322 -2.7611322 -0.0002688115 -0.0016506778 -0.0025244352 0.0033686785 -2.7611322 0 824500 -2.7611322 -2.7611322 -3.7854468e-05 -1.6533713e-05 -5.4660305e-05 -4.2369388e-05 -2.7611322 0 824573 -2.7611322 -2.7611322 3.2098763e-05 2.275478e-05 4.4722391e-05 2.8819119e-05 -2.7611322 0 Loop time of 1.86517 on 1 procs for 810 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76091359104 -2.76113222833 -2.76113222833 Force two-norm initial, final = 0.0288341 8.0697e-08 Force max component initial, final = 0.0279545 6.20875e-08 Final line search alpha, max atom move = 1 6.20875e-08 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7689 | 1.7689 | 1.7689 | 0.0 | 94.84 Neigh | 0.0031672 | 0.0031672 | 0.0031672 | 0.0 | 0.17 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 1.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.04 Other | | 0.07016 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 824573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824573 -2.7630106 -2.7630106 -7.2944574 -0.73827551 0.30818074 -21.453277 -2.7630106 0 824600 -2.7632472 -2.7632472 -0.18744173 -2.9165654 1.2499058 1.1043344 -2.7632472 0 824700 -2.7632667 -2.7632667 -0.27565045 0.2214136 -0.4208401 -0.62752487 -2.7632667 0 824800 -2.763268 -2.763268 -0.033334661 -0.08993672 -0.016707218 0.0066399535 -2.763268 0 824900 -2.7632681 -2.7632681 0.043199258 0.035550948 0.01001433 0.084032497 -2.7632681 0 825000 -2.7632681 -2.7632681 0.11479165 0.1604776 0.12205033 0.061847021 -2.7632681 0 825100 -2.7632681 -2.7632681 0.0018313726 0.0044619943 -0.0018210071 0.0028531304 -2.7632681 0 825200 -2.7632681 -2.7632681 -3.6417617e-05 -0.00016645119 3.4018673e-05 2.3179664e-05 -2.7632681 0 825279 -2.7632681 -2.7632681 3.5990602e-09 3.3341459e-08 -5.6209683e-08 3.3665404e-08 -2.7632681 0 Loop time of 1.67366 on 1 procs for 706 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76301061778 -2.76326812441 -2.76326812441 Force two-norm initial, final = 0.0307997 8.22354e-09 Force max component initial, final = 0.0297817 2.1537e-09 Final line search alpha, max atom move = 0.5 1.07685e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5896 | 1.5896 | 1.5896 | 0.0 | 94.98 Neigh | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.10 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 1.16 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.04 Other | | 0.06213 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825279 -2.7652966 -2.7652966 -7.3761011 -0.56701549 0.6293066 -22.190594 -2.7652966 0 825300 -2.7655421 -2.7655421 -1.5424743 -3.2713878 -1.2199973 -0.13603782 -2.7655421 0 825400 -2.7655782 -2.7655782 0.0027970539 0.59065488 -0.20148011 -0.3807836 -2.7655782 0 825500 -2.7655786 -2.7655786 -0.02101347 0.0034423744 -0.012490485 -0.0539923 -2.7655786 0 825600 -2.7655786 -2.7655786 -0.00064050743 -0.00088484492 -0.00044450371 -0.00059217366 -2.7655786 0 825700 -2.7655786 -2.7655786 -6.5760878e-05 -9.3239089e-05 -8.9081128e-05 -1.4962417e-05 -2.7655786 0 825719 -2.7655786 -2.7655786 -3.9692816e-05 2.8049852e-05 -0.0001062549 -4.0873401e-05 -2.7655786 0 Loop time of 1.07627 on 1 procs for 440 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76529664279 -2.76557857549 -2.76557857549 Force two-norm initial, final = 0.0318747 1.64014e-07 Force max component initial, final = 0.0307861 1.47329e-07 Final line search alpha, max atom move = 1 1.47329e-07 Iterations, force evaluations = 440 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 93.75 Neigh | 0.0041952 | 0.0041952 | 0.0041952 | 0.0 | 0.39 Comm | 0.012433 | 0.012433 | 0.012433 | 0.0 | 1.16 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.04 Other | | 0.05012 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825719 -2.7676499 -2.7676499 -7.6063901 -1.8701025 1.0304229 -21.979491 -2.7676499 0 825800 -2.7679148 -2.7679148 -0.71251628 -1.5822793 -1.505853 0.95058345 -2.7679148 0 825900 -2.7679301 -2.7679301 0.51793369 0.59414628 0.022721822 0.93693297 -2.7679301 0 826000 -2.7679316 -2.7679316 0.0067496071 -0.088911185 -0.080551156 0.18971116 -2.7679316 0 826100 -2.7679317 -2.7679317 0.021088982 0.04267863 -0.00013581465 0.02072413 -2.7679317 0 826200 -2.7679318 -2.7679318 -0.010495921 -0.0094147047 -0.0060350599 -0.016037999 -2.7679318 0 826234 -2.7679318 -2.7679318 -0.00070018492 -0.00044507155 -0.0010225071 -0.00063297613 -2.7679318 0 Loop time of 1.12679 on 1 procs for 515 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 = -2.76764988465 -2.76793177293 -2.76793177293 Force two-norm initial, final = 0.0317072 1.86956e-06 Force max component initial, final = 0.0304745 1.41687e-06 Final line search alpha, max atom move = 1 1.41687e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 94.56 Neigh | 0.003212 | 0.003212 | 0.003212 | 0.0 | 0.29 Comm | 0.013673 | 0.013673 | 0.013673 | 0.0 | 1.21 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.04387 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 826234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826234 -2.7698818 -2.7698818 -7.2579634 -3.0880661 1.427065 -20.112889 -2.7698818 0 826300 -2.7701159 -2.7701159 0.17471886 -0.2234841 -0.037106812 0.78474751 -2.7701159 0 826400 -2.7701217 -2.7701217 -0.036292889 -0.071821085 -0.041416615 0.004359031 -2.7701217 0 826500 -2.7701218 -2.7701218 -0.011038211 -0.00087992813 -0.0054323013 -0.026802403 -2.7701218 0 826600 -2.7701218 -2.7701218 -5.2563399e-05 0.00033702422 -0.0004166708 -7.8043615e-05 -2.7701218 0 826647 -2.7701218 -2.7701218 0.00011611875 0.00012055995 6.9461853e-05 0.00015833446 -2.7701218 0 Loop time of 0.8954 on 1 procs for 413 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 = -2.76988184202 -2.77012176177 -2.77012176177 Force two-norm initial, final = 0.0292885 3.3279e-07 Force max component initial, final = 0.0278698 2.19425e-07 Final line search alpha, max atom move = 1 2.19425e-07 Iterations, force evaluations = 413 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84758 | 0.84758 | 0.84758 | 0.0 | 94.66 Neigh | 0.002579 | 0.002579 | 0.002579 | 0.0 | 0.29 Comm | 0.010924 | 0.010924 | 0.010924 | 0.0 | 1.22 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.04 Other | | 0.03388 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826647 -2.7717397 -2.7717397 -5.8084974 -4.0807365 2.7555586 -16.100314 -2.7717397 0 826700 -2.7718803 -2.7718803 1.4601103 2.5816342 0.97768317 0.82101355 -2.7718803 0 826800 -2.7718902 -2.7718902 -0.21179736 -0.8785697 0.26209546 -0.018917831 -2.7718902 0 826900 -2.7718914 -2.7718914 -0.015301435 0.1609549 -0.080370146 -0.12648905 -2.7718914 0 827000 -2.7718915 -2.7718915 0.0069405603 -0.11694198 0.10708377 0.030679892 -2.7718915 0 827100 -2.7718916 -2.7718916 -0.018055601 -0.041637796 -0.025983011 0.013454004 -2.7718916 0 827200 -2.7718916 -2.7718916 0.0052042519 -0.003923385 0.015003823 0.0045323179 -2.7718916 0 827300 -2.7718916 -2.7718916 -0.0035371811 -0.0039683992 -0.0077569636 0.0011138196 -2.7718916 0 827382 -2.7718916 -2.7718916 -0.0004868179 -0.00050156387 -0.00031984602 -0.00063904382 -2.7718916 0 Loop time of 1.62406 on 1 procs for 735 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77173968852 -2.77189158693 -2.77189158693 Force two-norm initial, final = 0.0241378 1.21547e-06 Force max component initial, final = 0.022297 8.85098e-07 Final line search alpha, max atom move = 1 8.85098e-07 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5404 | 1.5404 | 1.5404 | 0.0 | 94.85 Neigh | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.10 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 1.19 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.06189 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827382 -2.7729178 -2.7729178 -3.6694208 -4.9789384 3.9273283 -9.9566523 -2.7729178 0 827400 -2.7729678 -2.7729678 -0.65870704 -0.41014773 -1.1544089 -0.41156452 -2.7729678 0 827500 -2.7729752 -2.7729752 -0.040426557 0.062426271 -0.00061124823 -0.18309469 -2.7729752 0 827600 -2.7729755 -2.7729755 -0.036228066 -0.024886565 -0.038459155 -0.045338478 -2.7729755 0 827700 -2.7729755 -2.7729755 -0.022408389 -0.020945782 -0.041515199 -0.0047641859 -2.7729755 0 827800 -2.7729755 -2.7729755 -0.0014042816 -0.0058976547 -0.0056428429 0.0073276527 -2.7729755 0 827900 -2.7729755 -2.7729755 -0.0016952212 -0.0027548295 -0.0022292759 -0.00010155814 -2.7729755 0 828000 -2.7729755 -2.7729755 -0.00018407237 4.6603723e-05 -0.00015047647 -0.00044834436 -2.7729755 0 828100 -2.7729755 -2.7729755 -5.1874388e-05 0.00027657479 -0.00021947945 -0.0002127185 -2.7729755 0 828200 -2.7729755 -2.7729755 -9.7315181e-07 3.6806799e-06 -1.0268519e-06 -5.5732834e-06 -2.7729755 0 828300 -2.7729755 -2.7729755 -1.6114934e-07 3.254307e-07 -4.7517566e-07 -3.3370308e-07 -2.7729755 0 828394 -2.7729755 -2.7729755 -1.6668213e-10 -6.9888719e-10 -9.411465e-11 2.9295543e-10 -2.7729755 0 Loop time of 2.71571 on 1 procs for 1012 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77291775517 -2.77297553174 -2.77297553174 Force two-norm initial, final = 0.0168028 1.6042e-12 Force max component initial, final = 0.0137833 9.67394e-13 Final line search alpha, max atom move = 1 9.67394e-13 Iterations, force evaluations = 1012 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5226 | 2.5226 | 2.5226 | 0.0 | 92.89 Neigh | 0.0033667 | 0.0033667 | 0.0033667 | 0.0 | 0.12 Comm | 0.051467 | 0.051467 | 0.051467 | 0.0 | 1.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.04 Other | | 0.1371 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 828394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828394 -2.7732683 -2.7732683 -1.0612953 -5.4088706 5.0006182 -2.7756334 -2.7732683 0 828400 -2.773273 -2.773273 -0.21072936 -0.14339514 -0.25599111 -0.23280184 -2.773273 0 828500 -2.7732743 -2.7732743 0.0037365045 0.018474115 -0.020410114 0.013145512 -2.7732743 0 828600 -2.7732743 -2.7732743 0.0016892423 0.015520233 -0.0059892479 -0.0044632578 -2.7732743 0 828700 -2.7732743 -2.7732743 -6.2968728e-05 -5.7029323e-05 -7.3582325e-05 -5.8294537e-05 -2.7732743 0 828773 -2.7732743 -2.7732743 -2.9782575e-05 -3.2221944e-05 -4.2356671e-05 -1.476911e-05 -2.7732743 0 Loop time of 0.868106 on 1 procs for 379 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7732683462 -2.77327433321 -2.77327433321 Force two-norm initial, final = 0.0109499 7.76129e-08 Force max component initial, final = 0.00748587 5.86031e-08 Final line search alpha, max atom move = 1 5.86031e-08 Iterations, force evaluations = 379 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82836 | 0.82836 | 0.82836 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095034 | 0.0095034 | 0.0095034 | 0.0 | 1.09 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.04 Other | | 0.02983 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828773 -2.7728853 -2.7728853 1.3564462 -5.2953039 5.6497661 3.7148764 -2.7728853 0 828800 -2.7728938 -2.7728938 0.12864187 0.16753935 0.15062121 0.067765058 -2.7728938 0 828900 -2.7728943 -2.7728943 0.0060750274 -0.065978424 -0.022734205 0.10693771 -2.7728943 0 829000 -2.7728944 -2.7728944 0.0015009477 0.031202437 0.028917978 -0.055617573 -2.7728944 0 829100 -2.7728945 -2.7728945 0.0010664235 -0.0073153972 -0.019622477 0.030137144 -2.7728945 0 829200 -2.7728945 -2.7728945 0.0047644858 0.0020935898 0.013972661 -0.0017727932 -2.7728945 0 829300 -2.7728945 -2.7728945 0.0005873885 0.00020369567 0.00083905875 0.00071941108 -2.7728945 0 829400 -2.7728945 -2.7728945 1.2429592e-07 -5.4220419e-07 -1.5932281e-07 1.0744148e-06 -2.7728945 0 829500 -2.7728945 -2.7728945 1.4551582e-08 1.6948702e-09 3.7660147e-08 4.299727e-09 -2.7728945 0 829600 -2.7728945 -2.7728945 5.4667802e-09 1.1333958e-08 -8.8072535e-10 5.9471074e-09 -2.7728945 0 829700 -2.7728945 -2.7728945 -4.2015762e-09 -4.0156747e-09 -4.4649623e-09 -4.1240916e-09 -2.7728945 0 829800 -2.7728945 -2.7728945 2.1418754e-09 1.1726653e-09 3.0711871e-09 2.1817739e-09 -2.7728945 0 829837 -2.7728945 -2.7728945 7.0680414e-11 -7.8361464e-11 -1.992613e-10 4.8966401e-10 -2.7728945 0 Loop time of 2.48054 on 1 procs for 1064 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77288529848 -2.77289446601 -2.77289446601 Force two-norm initial, final = 0.0119767 7.67989e-13 Force max component initial, final = 0.00781876 6.7763e-13 Final line search alpha, max atom move = 0.5 3.38815e-13 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3522 | 2.3522 | 2.3522 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027656 | 0.027656 | 0.027656 | 0.0 | 1.11 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.04 Other | | 0.09945 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 829837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829837 -2.7720508 -2.7720508 3.0127194 -4.4387331 5.3353463 8.1415449 -2.7720508 0 829900 -2.7720844 -2.7720844 0.20081617 0.14573717 0.13320818 0.32350316 -2.7720844 0 830000 -2.7720859 -2.7720859 -0.057802381 -0.10748756 0.035849673 -0.10176925 -2.7720859 0 830100 -2.7720859 -2.7720859 0.01135805 0.032266619 -0.010148476 0.011956008 -2.7720859 0 830200 -2.7720859 -2.7720859 -0.0040512668 -0.0098407188 -0.0022091375 -0.00010394422 -2.7720859 0 830300 -2.7720859 -2.7720859 -0.00038337541 0.00045429057 0.00067159332 -0.0022760101 -2.7720859 0 830400 -2.7720859 -2.7720859 0.0027266292 0.003278743 0.0036407416 0.001260403 -2.7720859 0 830500 -2.7720859 -2.7720859 4.2240736e-05 -4.3252249e-05 5.5557356e-05 0.0001144171 -2.7720859 0 830548 -2.7720859 -2.7720859 1.4351227e-06 2.5911321e-06 -1.9560651e-06 3.6703009e-06 -2.7720859 0 Loop time of 2.12109 on 1 procs for 711 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77205077545 -2.77208593952 -2.77208593952 Force two-norm initial, final = 0.015153 1.62573e-08 Force max component initial, final = 0.0112681 5.07949e-09 Final line search alpha, max atom move = 0.5 2.53974e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9781 | 1.9781 | 1.9781 | 0.0 | 93.26 Neigh | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.10 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 0.89 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1212 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830548 -2.7710289 -2.7710289 3.7967929 -4.0704068 5.2640639 10.196722 -2.7710289 0 830600 -2.7710783 -2.7710783 -0.017947532 -0.38748011 0.48553118 -0.15189367 -2.7710783 0 830700 -2.7710815 -2.7710815 0.07042681 0.17735758 0.15003327 -0.11611042 -2.7710815 0 830800 -2.7710818 -2.7710818 0.029164724 0.052989772 -0.01998229 0.054486689 -2.7710818 0 830900 -2.7710818 -2.7710818 -0.00099923048 -0.0046472752 0.0033969169 -0.0017473331 -2.7710818 0 831000 -2.7710818 -2.7710818 0.0037367926 0.00018596809 0.0057090945 0.0053153152 -2.7710818 0 831100 -2.7710818 -2.7710818 2.7028518e-06 -8.1879126e-06 8.2906075e-06 8.0058605e-06 -2.7710818 0 831200 -2.7710818 -2.7710818 -8.4497049e-08 -7.6203507e-07 2.5128411e-07 2.5725982e-07 -2.7710818 0 831267 -2.7710818 -2.7710818 -1.4125154e-09 -1.5208887e-09 -1.0336843e-09 -1.6829731e-09 -2.7710818 0 Loop time of 1.76222 on 1 procs for 719 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77102894011 -2.77108177067 -2.77108177067 Force two-norm initial, final = 0.0173249 5.96514e-12 Force max component initial, final = 0.014115 2.32954e-12 Final line search alpha, max atom move = 0.5 1.16477e-12 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6763 | 1.6763 | 1.6763 | 0.0 | 95.13 Neigh | 0.0019529 | 0.0019529 | 0.0019529 | 0.0 | 0.11 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 1.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.04 Other | | 0.06338 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 831267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831267 -2.7700174 -2.7700174 3.8454075 -3.2816096 4.5127416 10.30509 -2.7700174 0 831300 -2.7700659 -2.7700659 -0.11441379 -0.35819255 -0.024307562 0.039258733 -2.7700659 0 831400 -2.7700701 -2.7700701 -0.091740822 -0.070934125 -0.10695171 -0.097336632 -2.7700701 0 831500 -2.7700702 -2.7700702 -0.031817387 -0.037968233 -0.041149474 -0.016334454 -2.7700702 0 831600 -2.7700702 -2.7700702 0.0011100386 -0.0090482381 0.011152123 0.0012262311 -2.7700702 0 831700 -2.7700702 -2.7700702 0.00083065892 0.0005169368 0.0006585929 0.0013164471 -2.7700702 0 831800 -2.7700702 -2.7700702 0.00027573912 -0.00059119306 -0.00031346746 0.0017318779 -2.7700702 0 831842 -2.7700702 -2.7700702 -8.1981203e-05 -5.3378315e-05 -4.8519817e-05 -0.00014404548 -2.7700702 0 Loop time of 1.318 on 1 procs for 575 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 = -2.77001741671 -2.77007022574 -2.77007022574 Force two-norm initial, final = 0.0167161 3.32962e-07 Force max component initial, final = 0.0142682 1.99432e-07 Final line search alpha, max atom move = 1 1.99432e-07 Iterations, force evaluations = 575 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 94.99 Neigh | 0.0025892 | 0.0025892 | 0.0025892 | 0.0 | 0.20 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 1.14 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.04 Other | | 0.04767 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831842 -2.769133 -2.769133 3.9350184 -2.5055955 3.6130311 10.697619 -2.769133 0 831900 -2.769177 -2.769177 0.24317355 0.39453083 0.6201229 -0.28513307 -2.769177 0 832000 -2.7691791 -2.7691791 0.088197956 -0.040973418 0.21641493 0.089152357 -2.7691791 0 832100 -2.7691792 -2.7691792 -0.04216309 0.03035415 -0.10247787 -0.05436555 -2.7691792 0 832200 -2.7691793 -2.7691793 -0.0048380013 -0.035747903 0.02937022 -0.0081363206 -2.7691793 0 832300 -2.7691793 -2.7691793 -0.0020230748 0.007667648 -0.011155257 -0.0025816152 -2.7691793 0 832400 -2.7691793 -2.7691793 0.011238863 0.030334123 -0.001430773 0.0048132394 -2.7691793 0 832500 -2.7691793 -2.7691793 0.00081848473 -0.00048067975 0.0022348243 0.0007013096 -2.7691793 0 832600 -2.7691793 -2.7691793 -9.5063673e-06 1.6610617e-05 4.1918409e-05 -8.7048128e-05 -2.7691793 0 832700 -2.7691793 -2.7691793 -2.200483e-07 1.8140888e-07 1.1541326e-06 -1.9956864e-06 -2.7691793 0 832735 -2.7691793 -2.7691793 1.8228295e-08 -1.9780804e-06 -6.881033e-07 2.7208685e-06 -2.7691793 0 Loop time of 2.04647 on 1 procs for 893 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76913303978 -2.76917928735 -2.76917928735 Force two-norm initial, final = 0.0164164 4.77252e-09 Force max component initial, final = 0.0148152 3.76793e-09 Final line search alpha, max atom move = 1 3.76793e-09 Iterations, force evaluations = 893 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9333 | 1.9333 | 1.9333 | 0.0 | 94.47 Neigh | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.08 Comm | 0.023108 | 0.023108 | 0.023108 | 0.0 | 1.13 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.04 Other | | 0.08741 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832735 -2.7684491 -2.7684491 2.4784948 -2.0693764 2.4658558 7.0390051 -2.7684491 0 832800 -2.7684732 -2.7684732 0.094615736 0.033513344 -0.1625709 0.41290477 -2.7684732 0 832900 -2.7684737 -2.7684737 -0.01302185 -0.019415107 -0.029457523 0.0098070799 -2.7684737 0 833000 -2.7684737 -2.7684737 -0.030040925 -0.033561498 0.004112377 -0.060673655 -2.7684737 0 833100 -2.7684737 -2.7684737 -0.0034359 -0.0015899435 -0.0019900636 -0.0067276929 -2.7684737 0 833200 -2.7684737 -2.7684737 0.0005042404 0.00095638261 0.00080284467 -0.00024650607 -2.7684737 0 833300 -2.7684737 -2.7684737 3.3062223e-05 -1.9453819e-06 1.0017427e-05 9.1114623e-05 -2.7684737 0 833400 -2.7684737 -2.7684737 -7.6374876e-06 -1.1017403e-05 -1.0608873e-05 -1.2861864e-06 -2.7684737 0 833439 -2.7684737 -2.7684737 4.1090745e-07 -7.2557783e-07 -3.7810763e-07 2.3364078e-06 -2.7684737 0 Loop time of 1.65115 on 1 procs for 704 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76844909701 -2.76847367093 -2.76847367093 Force two-norm initial, final = 0.0110578 4.37226e-09 Force max component initial, final = 0.00975072 3.23637e-09 Final line search alpha, max atom move = 0.5 1.61818e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5678 | 1.5678 | 1.5678 | 0.0 | 94.95 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.07 Comm | 0.019216 | 0.019216 | 0.019216 | 0.0 | 1.16 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.04 Other | | 0.06214 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833439 -2.7679824 -2.7679824 1.7805553 -1.1194554 1.7087199 4.7524014 -2.7679824 0 833500 -2.7679931 -2.7679931 0.085775667 0.10388556 0.28386932 -0.13042788 -2.7679931 0 833600 -2.7679936 -2.7679936 -0.0069705469 -0.10276135 0.055011473 0.02683824 -2.7679936 0 833700 -2.7679936 -2.7679936 -0.010449384 -0.026433747 0.014302234 -0.01921664 -2.7679936 0 833800 -2.7679936 -2.7679936 7.2845788e-05 -0.00022363828 -0.00059740044 0.0010395761 -2.7679936 0 833900 -2.7679936 -2.7679936 0.0025672408 0.0039163907 0.0052940791 -0.0015087475 -2.7679936 0 833971 -2.7679936 -2.7679936 0.00077072391 0.0010844495 -2.5781838e-05 0.001253504 -2.7679936 0 Loop time of 1.30572 on 1 procs for 532 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76798238131 -2.76799361141 -2.76799361141 Force two-norm initial, final = 0.00739215 2.36313e-06 Force max component initial, final = 0.00658427 1.73666e-06 Final line search alpha, max atom move = 1 1.73666e-06 Iterations, force evaluations = 532 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 1.10 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.04 Other | | 0.04591 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 833971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833971 -2.7677489 -2.7677489 0.85122256 -0.48681201 0.8055827 2.234897 -2.7677489 0 834000 -2.7677511 -2.7677511 -0.036195168 0.086237832 -0.14682053 -0.048002804 -2.7677511 0 834100 -2.7677514 -2.7677514 -0.021959982 -0.023178192 -0.039788008 -0.0029137451 -2.7677514 0 834200 -2.7677514 -2.7677514 -0.0036383123 -0.0086034628 -0.0054045592 0.003093085 -2.7677514 0 834300 -2.7677514 -2.7677514 -0.00068950556 -0.0022942505 0.0039251853 -0.0036994514 -2.7677514 0 834400 -2.7677514 -2.7677514 0.0014012724 0.00047983912 0.0015625618 0.0021614161 -2.7677514 0 834500 -2.7677514 -2.7677514 2.967749e-05 -0.00018295611 5.3262902e-05 0.00021872568 -2.7677514 0 834600 -2.7677514 -2.7677514 3.433207e-05 -0.00043211261 0.00021192522 0.00032318359 -2.7677514 0 834700 -2.7677514 -2.7677514 -0.00012403652 -0.00015763076 -0.00016471143 -4.9767356e-05 -2.7677514 0 834800 -2.7677514 -2.7677514 4.1468744e-05 9.6854899e-06 2.5553341e-05 8.9167403e-05 -2.7677514 0 834900 -2.7677514 -2.7677514 3.9753282e-06 6.6991406e-06 1.8653725e-05 -1.3426881e-05 -2.7677514 0 835000 -2.7677514 -2.7677514 -7.9910229e-07 -8.4280179e-07 -1.2939354e-06 -2.6056971e-07 -2.7677514 0 835026 -2.7677514 -2.7677514 -1.8462528e-08 -6.0554012e-08 -1.1751689e-07 1.2268331e-07 -2.7677514 0 Loop time of 2.67997 on 1 procs for 1055 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76774890412 -2.76775138112 -2.76775138112 Force two-norm initial, final = 0.00346356 3.73184e-10 Force max component initial, final = 0.00309672 1.69992e-10 Final line search alpha, max atom move = 0.5 8.49959e-11 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4998 | 2.4998 | 2.4998 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05512 | 0.05512 | 0.05512 | 0.0 | 2.06 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.04 Other | | 0.1239 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 835026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835026 -2.7677629 -2.7677629 -0.1018285 0.10241075 -0.089615732 -0.31828051 -2.7677629 0 835100 -2.7677629 -2.7677629 -0.0094955954 -0.019191505 0.0051886332 -0.014483915 -2.7677629 0 835200 -2.7677629 -2.7677629 -0.00032501476 -0.00030422004 -0.00042607495 -0.00024474928 -2.7677629 0 835300 -2.7677629 -2.7677629 -0.00023208217 -0.00060449278 -0.00010410438 1.2350657e-05 -2.7677629 0 835326 -2.7677629 -2.7677629 -9.467327e-06 -1.9277035e-05 1.3853964e-05 -2.297891e-05 -2.7677629 0 Loop time of 0.600121 on 1 procs for 300 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 = -2.76776287812 -2.76776294016 -2.76776294016 Force two-norm initial, final = 0.000499199 5.8089e-08 Force max component initial, final = 0.000441042 3.1842e-08 Final line search alpha, max atom move = 1 3.1842e-08 Iterations, force evaluations = 300 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56799 | 0.56799 | 0.56799 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076661 | 0.0076661 | 0.0076661 | 0.0 | 1.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.05 Other | | 0.02415 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 835326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835326 -2.7680251 -2.7680251 -1.0294178 0.85745007 -1.1363462 -2.8093572 -2.7680251 0 835400 -2.7680293 -2.7680293 0.026013432 -0.068325438 0.0078836402 0.13848209 -2.7680293 0 835500 -2.7680293 -2.7680293 -0.00094001317 0.010004682 -4.9789378e-05 -0.012774933 -2.7680293 0 835600 -2.7680293 -2.7680293 0.0063958287 0.00040407286 0.0050852976 0.013698116 -2.7680293 0 835700 -2.7680293 -2.7680293 -0.00025504445 -0.00025850901 -9.7415994e-05 -0.00040920833 -2.7680293 0 835800 -2.7680293 -2.7680293 -0.00050961857 -7.2984211e-05 -0.00023037869 -0.0012254928 -2.7680293 0 835815 -2.7680293 -2.7680293 -0.00030319512 -0.00028741745 -0.00024916265 -0.00037300526 -2.7680293 0 Loop time of 1.11416 on 1 procs for 489 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76802512537 -2.76802933958 -2.76802933958 Force two-norm initial, final = 0.00449753 7.79259e-07 Force max component initial, final = 0.0038929 5.16876e-07 Final line search alpha, max atom move = 1 5.16876e-07 Iterations, force evaluations = 489 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0444 | 1.0444 | 1.0444 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012812 | 0.012812 | 0.012812 | 0.0 | 1.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.05635 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835815 -2.7685308 -2.7685308 -1.722444 1.5523831 -1.6354058 -5.0843093 -2.7685308 0 835900 -2.7685444 -2.7685444 -0.096648668 -0.16364595 -0.10812048 -0.018179573 -2.7685444 0 836000 -2.7685447 -2.7685447 0.040055559 -0.00098047741 0.005376901 0.11577025 -2.7685447 0 836100 -2.7685447 -2.7685447 0.0079786924 0.013191107 0.009609543 0.0011354273 -2.7685447 0 836200 -2.7685447 -2.7685447 -0.0022691497 -0.0044954476 -9.9589744e-05 -0.0022124117 -2.7685447 0 836300 -2.7685447 -2.7685447 -0.00051350177 0.001216643 -0.0045045686 0.0017474203 -2.7685447 0 836400 -2.7685447 -2.7685447 0.00018279501 -0.00062713722 -0.00043472444 0.0016102467 -2.7685447 0 836500 -2.7685447 -2.7685447 0.00097407248 -0.0014610677 0.0023558572 0.0020274279 -2.7685447 0 836600 -2.7685447 -2.7685447 0.00035232999 -0.00012442888 0.00091617662 0.00026524222 -2.7685447 0 836700 -2.7685447 -2.7685447 8.0949992e-05 0.00014132999 2.6630959e-05 7.4889025e-05 -2.7685447 0 836745 -2.7685447 -2.7685447 8.0209761e-07 5.8823465e-06 -8.2990476e-06 4.822994e-06 -2.7685447 0 Loop time of 2.13578 on 1 procs for 930 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76853084295 -2.76854470731 -2.76854470731 Force two-norm initial, final = 0.00794973 1.57353e-08 Force max component initial, final = 0.00704479 1.14979e-08 Final line search alpha, max atom move = 1 1.14979e-08 Iterations, force evaluations = 930 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0131 | 2.0131 | 2.0131 | 0.0 | 94.25 Neigh | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.04 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 1.92 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.07991 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836745 -2.7692497 -2.7692497 -2.2912183 2.2822263 -2.4921259 -6.6637555 -2.7692497 0 836800 -2.7692761 -2.7692761 -0.45944959 -0.4111853 -0.73944744 -0.22771604 -2.7692761 0 836900 -2.7692773 -2.7692773 0.056443375 -0.049769818 0.27583398 -0.056734038 -2.7692773 0 837000 -2.7692774 -2.7692774 0.0073361001 0.017224153 -0.010537045 0.015321192 -2.7692774 0 837100 -2.7692774 -2.7692774 -0.0024236498 -0.002095996 -0.0029414334 -0.0022335201 -2.7692774 0 837200 -2.7692774 -2.7692774 -0.0079830138 -0.010845041 -0.0054688499 -0.0076351508 -2.7692774 0 837300 -2.7692774 -2.7692774 7.6322437e-05 -0.00085058802 0.00014694981 0.00093260552 -2.7692774 0 837400 -2.7692774 -2.7692774 0.00043923939 0.00025160017 0.00061506433 0.00045105368 -2.7692774 0 837500 -2.7692774 -2.7692774 5.9026013e-05 2.2824656e-05 6.6890714e-05 8.7362669e-05 -2.7692774 0 837560 -2.7692774 -2.7692774 2.7947402e-05 7.2644262e-05 7.0028797e-05 -5.8830854e-05 -2.7692774 0 Loop time of 1.78791 on 1 procs for 815 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 = -2.76924972978 -2.76927738713 -2.76927738713 Force two-norm initial, final = 0.0106995 1.66415e-07 Force max component initial, final = 0.00923216 1.00619e-07 Final line search alpha, max atom move = 1 1.00619e-07 Iterations, force evaluations = 815 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6944 | 1.6944 | 1.6944 | 0.0 | 94.77 Neigh | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.09 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 1.22 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.04 Other | | 0.06913 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837560 -2.7701448 -2.7701448 -2.8627785 2.9085527 -3.2968043 -8.2000839 -2.7701448 0 837600 -2.7701832 -2.7701832 1.1282585 0.43976418 1.7135285 1.2314829 -2.7701832 0 837700 -2.770186 -2.770186 -0.030940378 0.07716517 -0.082382824 -0.08760348 -2.770186 0 837800 -2.7701862 -2.7701862 -0.026230258 0.017790859 -0.078971239 -0.017510394 -2.7701862 0 837900 -2.7701862 -2.7701862 -0.010431299 -0.018108026 -0.010366718 -0.0028191523 -2.7701862 0 838000 -2.7701862 -2.7701862 0.0068661518 0.0042158912 0.011488994 0.0048935704 -2.7701862 0 838100 -2.7701862 -2.7701862 -0.0069616444 -0.004889179 -0.0093658473 -0.0066299069 -2.7701862 0 838200 -2.7701862 -2.7701862 0.0038912594 0.0024301291 0.0045737631 0.004669886 -2.7701862 0 838300 -2.7701862 -2.7701862 0.00059994276 0.00022297176 0.00071516123 0.0008616953 -2.7701862 0 838307 -2.7701862 -2.7701862 0.0003245427 0.00037463702 0.00032088928 0.00027810179 -2.7701862 0 Loop time of 1.53905 on 1 procs for 747 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 = -2.77014477056 -2.77018621199 -2.77018621199 Force two-norm initial, final = 0.0133063 7.8995e-07 Force max component initial, final = 0.0113586 5.18766e-07 Final line search alpha, max atom move = 1 5.18766e-07 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 94.63 Neigh | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.12 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 1.25 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.05 Other | | 0.06061 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838307 -2.7711485 -2.7711485 -3.8628614 2.5502195 -4.2186592 -9.9201445 -2.7711485 0 838400 -2.7711996 -2.7711996 0.094777822 0.40940456 0.10089909 -0.22597018 -2.7711996 0 838500 -2.7712014 -2.7712014 -0.18476846 -0.15580908 -0.18279507 -0.21570123 -2.7712014 0 838600 -2.7712015 -2.7712015 0.0096082114 -0.062499355 0.035003202 0.056320787 -2.7712015 0 838700 -2.7712015 -2.7712015 -0.0070586065 -0.015756202 -0.0049960358 -0.00042358122 -2.7712015 0 838800 -2.7712015 -2.7712015 0.00035191095 -0.0069440618 0.0014669024 0.0065328923 -2.7712015 0 838900 -2.7712015 -2.7712015 0.0037386729 -0.0030021204 -0.00085124617 0.015069385 -2.7712015 0 839000 -2.7712015 -2.7712015 0.0011325801 0.00099752556 0.00067568456 0.0017245301 -2.7712015 0 839100 -2.7712015 -2.7712015 -0.0012617731 -0.0016535643 -0.0015001347 -0.00063162036 -2.7712015 0 839200 -2.7712015 -2.7712015 0.00079581943 0.0010188045 0.0009079407 0.00046071306 -2.7712015 0 839300 -2.7712015 -2.7712015 -0.00010092829 -0.00012853239 -0.00011058435 -6.3668125e-05 -2.7712015 0 839364 -2.7712015 -2.7712015 9.8364916e-09 -3.6036389e-07 2.7952116e-07 1.1035221e-07 -2.7712015 0 Loop time of 2.42104 on 1 procs for 1057 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77114852211 -2.77120153251 -2.77120153251 Force two-norm initial, final = 0.0157836 1.66241e-08 Force max component initial, final = 0.0137382 3.72612e-09 Final line search alpha, max atom move = 0.5 1.86306e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.303 | 2.303 | 2.303 | 0.0 | 95.13 Neigh | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.05 Comm | 0.027694 | 0.027694 | 0.027694 | 0.0 | 1.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.04 Other | | 0.08794 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839364 -2.7721197 -2.7721197 -3.3149285 3.8668729 -4.8652228 -8.9464355 -2.7721197 0 839400 -2.7721633 -2.7721633 0.14437373 0.27711039 0.27803991 -0.1220291 -2.7721633 0 839500 -2.7721658 -2.7721658 0.18655046 0.19092223 0.18978565 0.1789435 -2.7721658 0 839600 -2.7721659 -2.7721659 0.038817589 0.035446644 0.033407847 0.047598277 -2.7721659 0 839700 -2.7721659 -2.7721659 0.0063410234 -0.00087352631 -9.1735348e-05 0.019988332 -2.7721659 0 839800 -2.7721659 -2.7721659 0.00028290948 0.0011979418 -0.00017937031 -0.00016984309 -2.7721659 0 839900 -2.7721659 -2.7721659 -1.4470986e-05 -0.00015398684 -1.4046731e-05 0.00012462061 -2.7721659 0 840000 -2.7721659 -2.7721659 -6.1396514e-06 1.9469391e-05 -2.6363173e-05 -1.1525172e-05 -2.7721659 0 840068 -2.7721659 -2.7721659 6.6937351e-08 -1.8056602e-07 3.9397292e-07 -1.259484e-08 -2.7721659 0 Loop time of 1.74764 on 1 procs for 704 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77211974611 -2.77216589805 -2.77216589805 Force two-norm initial, final = 0.015482 6.95022e-10 Force max component initial, final = 0.0123865 5.45423e-10 Final line search alpha, max atom move = 0.5 2.72711e-10 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.659 | 1.659 | 1.659 | 0.0 | 94.93 Neigh | 0.0028012 | 0.0028012 | 0.0028012 | 0.0 | 0.16 Comm | 0.020037 | 0.020037 | 0.020037 | 0.0 | 1.15 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.04 Other | | 0.0649 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 840068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840068 -2.7728454 -2.7728454 -2.4259589 4.2338797 -4.9235729 -6.5881834 -2.7728454 0 840100 -2.7728698 -2.7728698 0.45866277 -0.071141115 0.080188734 1.3669407 -2.7728698 0 840200 -2.7728712 -2.7728712 0.012051586 0.0071661552 0.0049847905 0.024003813 -2.7728712 0 840300 -2.7728712 -2.7728712 0.0049056851 -0.0065508281 -0.0063320062 0.02759989 -2.7728712 0 840400 -2.7728712 -2.7728712 0.00013391165 -0.00025149586 -0.00022877923 0.00088201002 -2.7728712 0 840500 -2.7728712 -2.7728712 8.2545198e-05 7.09573e-05 -0.00020162659 0.00037830488 -2.7728712 0 840600 -2.7728712 -2.7728712 1.9814087e-06 -7.5180725e-05 6.9842232e-05 1.1282719e-05 -2.7728712 0 840638 -2.7728712 -2.7728712 -6.8410156e-06 -4.4778024e-06 -7.1466842e-06 -8.8985603e-06 -2.7728712 0 Loop time of 1.24933 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 = -2.77284542648 -2.77287119666 -2.77287119666 Force two-norm initial, final = 0.013065 1.79952e-08 Force max component initial, final = 0.0091195 1.23182e-08 Final line search alpha, max atom move = 1 1.23182e-08 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 94.56 Neigh | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 0.18 Comm | 0.015603 | 0.015603 | 0.015603 | 0.0 | 1.25 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.04951 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840638 -2.773066 -2.773066 -0.66712017 5.2248358 -5.3480796 -1.8781167 -2.773066 0 840700 -2.7730698 -2.7730698 0.030506676 0.020996401 0.023276872 0.047246756 -2.7730698 0 840800 -2.7730698 -2.7730698 -0.00096442272 -0.0013908005 0.00018487992 -0.0016873476 -2.7730698 0 840900 -2.7730698 -2.7730698 0.00010995807 -0.00059754861 0.00048704465 0.00044037818 -2.7730698 0 840992 -2.7730698 -2.7730698 6.6545348e-08 1.2673043e-06 -2.5526931e-06 1.4850249e-06 -2.7730698 0 Loop time of 1.14858 on 1 procs for 354 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77306604213 -2.77306984 -2.77306984 Force two-norm initial, final = 0.0106952 4.92175e-09 Force max component initial, final = 0.00740178 3.53365e-09 Final line search alpha, max atom move = 0.5 1.76683e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033172 | 0.033172 | 0.033172 | 0.0 | 2.89 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.03 Other | | 0.02932 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 840992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840992 -2.7725269 -2.7725269 1.943413 5.5802884 -4.9171414 5.167092 -2.7725269 0 841000 -2.7725385 -2.7725385 0.25104932 -1.7810481 0.41287537 2.1213207 -2.7725385 0 841100 -2.7725425 -2.7725425 -0.018009118 0.020459365 -0.019913077 -0.054573642 -2.7725425 0 841200 -2.7725425 -2.7725425 -0.010203704 -0.014005077 -0.0085689449 -0.0080370895 -2.7725425 0 841300 -2.7725425 -2.7725425 3.0915816e-06 -1.9359469e-05 -4.1594108e-05 7.0228322e-05 -2.7725425 0 841318 -2.7725425 -2.7725425 1.0552563e-05 -1.9735904e-05 1.1556489e-05 3.9837104e-05 -2.7725425 0 Loop time of 0.863292 on 1 procs for 326 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77252688073 -2.7725425064 -2.7725425064 Force two-norm initial, final = 0.0126997 7.12871e-08 Force max component initial, final = 0.00772284 5.51306e-08 Final line search alpha, max atom move = 1 5.51306e-08 Iterations, force evaluations = 326 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82661 | 0.82661 | 0.82661 | 0.0 | 95.75 Neigh | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Comm | 0.0084891 | 0.0084891 | 0.0084891 | 0.0 | 0.98 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.04 Other | | 0.027 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 841318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841318 -2.7711514 -2.7711514 4.9333701 5.3990082 -4.0386389 13.439741 -2.7711514 0 841400 -2.771241 -2.771241 -0.013973008 0.13648281 -0.096702921 -0.081698909 -2.771241 0 841500 -2.7712419 -2.7712419 0.049838806 0.16372837 -0.055063757 0.0408518 -2.7712419 0 841600 -2.7712419 -2.7712419 -0.010261738 -0.0018432201 -0.012614166 -0.016327828 -2.7712419 0 841700 -2.7712419 -2.7712419 0.0021666355 0.0043055445 0.0046647959 -0.002470434 -2.7712419 0 841800 -2.7712419 -2.7712419 0.0010149803 0.00011859066 0.0029371329 -1.0782783e-05 -2.7712419 0 841900 -2.7712419 -2.7712419 0.00054538694 0.0006791731 0.00078129238 0.00017569533 -2.7712419 0 842000 -2.7712419 -2.7712419 0.00083966609 0.00052657691 0.001938302 5.4119399e-05 -2.7712419 0 842032 -2.7712419 -2.7712419 -1.652108e-07 2.2376532e-06 1.2761767e-05 -1.5495052e-05 -2.7712419 0 Loop time of 1.81079 on 1 procs for 714 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77115138291 -2.77124190762 -2.77124190762 Force two-norm initial, final = 0.0214782 1.89349e-07 Force max component initial, final = 0.0186021 4.8782e-08 Final line search alpha, max atom move = 0.5 2.4391e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7281 | 1.7281 | 1.7281 | 0.0 | 95.43 Neigh | 0.0031569 | 0.0031569 | 0.0031569 | 0.0 | 0.17 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 1.05 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.04 Other | | 0.05965 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 842032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842032 -2.7691207 -2.7691207 7.891299 5.187225 -2.940627 21.427299 -2.7691207 0 842100 -2.7693263 -2.7693263 -0.045564062 -0.10003437 0.24334553 -0.28000335 -2.7693263 0 842200 -2.7693303 -2.7693303 0.077474659 0.086052051 0.069387997 0.076983928 -2.7693303 0 842300 -2.7693304 -2.7693304 0.035277572 0.027870899 0.033605744 0.044356074 -2.7693304 0 842400 -2.7693304 -2.7693304 -3.3181234e-07 1.1402368e-05 -1.5174819e-05 2.7770134e-06 -2.7693304 0 842500 -2.7693304 -2.7693304 5.5996747e-05 -0.00014601156 0.00041249896 -9.8497157e-05 -2.7693304 0 842561 -2.7693304 -2.7693304 4.2355824e-07 -1.6509728e-06 3.6995451e-06 -7.7789758e-07 -2.7693304 0 Loop time of 1.23876 on 1 procs for 529 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76912065808 -2.76933041043 -2.76933041043 Force two-norm initial, final = 0.0318792 7.86378e-09 Force max component initial, final = 0.0296662 5.12501e-09 Final line search alpha, max atom move = 1 5.12501e-09 Iterations, force evaluations = 529 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1781 | 1.1781 | 1.1781 | 0.0 | 95.10 Neigh | 0.0023873 | 0.0023873 | 0.0023873 | 0.0 | 0.19 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 1.13 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.04 Other | | 0.04366 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 842561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842561 -2.7667952 -2.7667952 9.2940332 3.2242152 -1.3521567 26.010041 -2.7667952 0 842600 -2.7670878 -2.7670878 -0.24080832 0.94075276 1.1998024 -2.8629801 -2.7670878 0 842700 -2.7670995 -2.7670995 0.14487928 0.29005282 0.34539828 -0.20081327 -2.7670995 0 842800 -2.7670998 -2.7670998 -0.10364225 -0.049523976 -0.23676122 -0.024641537 -2.7670998 0 842900 -2.7670998 -2.7670998 0.036229735 -0.016970096 0.096339227 0.029320073 -2.7670998 0 843000 -2.7670998 -2.7670998 0.010593365 0.012936267 0.0015962627 0.017247566 -2.7670998 0 843100 -2.7670998 -2.7670998 0.0009620164 -0.0090595551 0.0052275826 0.0067180217 -2.7670998 0 843200 -2.7670998 -2.7670998 -0.0014189205 -0.0013965766 -0.0035742487 0.00071406385 -2.7670998 0 843267 -2.7670998 -2.7670998 -1.8103831e-07 -4.3532576e-07 -1.3988477e-07 3.2095593e-08 -2.7670998 0 Loop time of 1.72204 on 1 procs for 706 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76679517561 -2.76709984344 -2.76709984344 Force two-norm initial, final = 0.037716 6.68887e-08 Force max component initial, final = 0.0360278 1.45293e-08 Final line search alpha, max atom move = 0.5 7.26467e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 95.08 Neigh | 0.0056651 | 0.0056651 | 0.0056651 | 0.0 | 0.33 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 1.10 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.04 Other | | 0.05942 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 843267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843267 -2.7644434 -2.7644434 9.1243655 1.2131431 -1.3848849 27.544838 -2.7644434 0 843300 -2.7647426 -2.7647426 -0.30353862 -2.4059295 1.7183091 -0.22299537 -2.7647426 0 843400 -2.7647684 -2.7647684 -0.038447137 0.98549002 -0.48896249 -0.61186894 -2.7647684 0 843500 -2.7647723 -2.7647723 -0.15250934 -0.021969399 -0.2880735 -0.14748512 -2.7647723 0 843600 -2.7647725 -2.7647725 0.050228762 0.028876863 0.080441414 0.04136801 -2.7647725 0 843700 -2.7647725 -2.7647725 -0.017988231 -0.0089027036 -0.028285144 -0.016776845 -2.7647725 0 843800 -2.7647725 -2.7647725 -0.00048838968 -0.00064332135 -0.00027547833 -0.00054636936 -2.7647725 0 843900 -2.7647725 -2.7647725 -5.2670885e-05 1.289417e-06 -8.682802e-05 -7.2474052e-05 -2.7647725 0 843986 -2.7647725 -2.7647725 6.2603002e-08 2.9934304e-06 -3.454273e-06 6.4865165e-07 -2.7647725 0 Loop time of 1.57987 on 1 procs for 719 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7644433863 -2.76477253644 -2.76477253644 Force two-norm initial, final = 0.0397043 1.71944e-08 Force max component initial, final = 0.0381759 4.79011e-09 Final line search alpha, max atom move = 0.5 2.39505e-09 Iterations, force evaluations = 719 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4843 | 1.4843 | 1.4843 | 0.0 | 93.95 Neigh | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 0.13 Comm | 0.032205 | 0.032205 | 0.032205 | 0.0 | 2.04 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.04 Other | | 0.06053 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 843986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843986 -2.7622121 -2.7622121 9.7978402 1.0952007 -0.26528911 28.563609 -2.7622121 0 844000 -2.7624944 -2.7624944 -6.5686864 -12.022394 -9.1329224 1.4492573 -2.7624944 0 844100 -2.762546 -2.762546 0.30304525 0.72635464 0.12687961 0.05590151 -2.762546 0 844200 -2.7625465 -2.7625465 -0.051895427 -0.017384641 -0.08344989 -0.054851751 -2.7625465 0 844300 -2.7625465 -2.7625465 0.014630484 0.0051042106 0.00034161662 0.038445625 -2.7625465 0 844400 -2.7625466 -2.7625466 0.0033324364 0.0035349818 0.0020578551 0.0044044723 -2.7625466 0 844500 -2.7625466 -2.7625466 -0.0011271242 -0.00097414659 -0.00031602547 -0.0020912005 -2.7625466 0 844596 -2.7625466 -2.7625466 2.6316951e-05 1.0865503e-05 2.2619751e-05 4.54656e-05 -2.7625466 0 Loop time of 1.32726 on 1 procs for 610 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 = -2.7622120991 -2.76254655066 -2.76254655066 Force two-norm initial, final = 0.0410179 8.47082e-08 Force max component initial, final = 0.0396107 6.3047e-08 Final line search alpha, max atom move = 1 6.3047e-08 Iterations, force evaluations = 610 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2525 | 1.2525 | 1.2525 | 0.0 | 94.37 Neigh | 0.004096 | 0.004096 | 0.004096 | 0.0 | 0.31 Comm | 0.016764 | 0.016764 | 0.016764 | 0.0 | 1.26 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.04 Other | | 0.0532 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 844596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844596 -2.7602429 -2.7602429 8.6643539 0.080428419 -0.39015765 26.302791 -2.7602429 0 844600 -2.7603197 -2.7603197 -18.0119 -30.562143 -32.38529 8.9117328 -2.7603197 0 844700 -2.7605259 -2.7605259 -0.080958493 0.16469424 -0.71385903 0.30628931 -2.7605259 0 844800 -2.7605273 -2.7605273 0.024905504 0.024640204 -0.088401706 0.13847801 -2.7605273 0 844900 -2.7605278 -2.7605278 -0.031194447 -0.041196512 -0.055364594 0.0029777659 -2.7605278 0 845000 -2.7605279 -2.7605279 0.062864281 0.089892739 0.065162211 0.033537893 -2.7605279 0 845100 -2.7605279 -2.7605279 0.00055048069 -0.0010170134 0.00086290127 0.0018055542 -2.7605279 0 845200 -2.7605279 -2.7605279 -0.0023437102 -0.0017677785 -0.0033370002 -0.001926352 -2.7605279 0 845227 -2.7605279 -2.7605279 -0.0001629625 -0.0001642769 0.00013739483 -0.00046200544 -2.7605279 0 Loop time of 1.35064 on 1 procs for 631 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 = -2.76024286046 -2.76052794761 -2.76052794761 Force two-norm initial, final = 0.0377616 7.36829e-07 Force max component initial, final = 0.0364993 6.4108e-07 Final line search alpha, max atom move = 1 6.4108e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2756 | 1.2756 | 1.2756 | 0.0 | 94.44 Neigh | 0.003072 | 0.003072 | 0.003072 | 0.0 | 0.23 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 1.26 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.04 Other | | 0.05424 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845227 -2.7585177 -2.7585177 7.3394663 -0.9299943 -0.31526573 23.263659 -2.7585177 0 845300 -2.7587459 -2.7587459 -0.53672185 -1.5911284 0.18795222 -0.20698931 -2.7587459 0 845400 -2.7587476 -2.7587476 0.07539529 0.10492949 0.18238831 -0.061131924 -2.7587476 0 845500 -2.7587476 -2.7587476 -0.009891865 0.010814536 -0.024608231 -0.015881899 -2.7587476 0 845600 -2.7587476 -2.7587476 3.368132e-05 -0.0011546396 0.0013608983 -0.00010521474 -2.7587476 0 845700 -2.7587476 -2.7587476 3.1128416e-05 0.00023200225 -0.00012857309 -1.0043905e-05 -2.7587476 0 845800 -2.7587476 -2.7587476 0.0001004135 9.7874363e-05 -7.340682e-05 0.00027677296 -2.7587476 0 845834 -2.7587476 -2.7587476 8.9546494e-05 5.977484e-05 0.00014645252 6.2412125e-05 -2.7587476 0 Loop time of 1.76016 on 1 procs for 607 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75851767201 -2.75874762879 -2.75874762879 Force two-norm initial, final = 0.0334428 2.36742e-07 Force max component initial, final = 0.0323013 2.03448e-07 Final line search alpha, max atom move = 1 2.03448e-07 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6294 | 1.6294 | 1.6294 | 0.0 | 92.57 Neigh | 0.0023375 | 0.0023375 | 0.0023375 | 0.0 | 0.13 Comm | 0.015991 | 0.015991 | 0.015991 | 0.0 | 0.91 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.03 Other | | 0.1117 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 845834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845834 -2.758954 -2.758954 -0.79343592 -0.19085279 0.29026452 -2.4797195 -2.758954 0 845900 -2.7589568 -2.7589568 0.06404837 0.068634169 0.11688183 0.0066291051 -2.7589568 0 846000 -2.7589569 -2.7589569 -0.021514138 -0.022679344 -0.058880794 0.017017724 -2.7589569 0 846100 -2.7589569 -2.7589569 -0.0011287062 0.0067980064 0.00096938382 -0.011153509 -2.7589569 0 846200 -2.7589569 -2.7589569 -0.00037439059 -0.00084530876 -9.6942625e-05 -0.00018092038 -2.7589569 0 846300 -2.7589569 -2.7589569 -0.00090238316 -0.0020575084 0.00078370289 -0.001433344 -2.7589569 0 846338 -2.7589569 -2.7589569 -6.0925653e-05 -7.5286025e-05 -5.2263532e-05 -5.5227401e-05 -2.7589569 0 Loop time of 1.14393 on 1 procs for 504 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75895398988 -2.75895693777 -2.75895693777 Force two-norm initial, final = 0.00358893 2.19408e-07 Force max component initial, final = 0.00344498 1.04585e-07 Final line search alpha, max atom move = 1 1.04585e-07 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 1.17 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.04 Other | | 0.04283 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846338 -2.7572443 -2.7572443 6.2858982 -1.2450995 -0.16354528 20.266339 -2.7572443 0 846400 -2.757413 -2.757413 -0.96321391 -1.7003802 -0.59103258 -0.5982289 -2.757413 0 846500 -2.7574179 -2.7574179 0.19037201 0.20480457 -0.053130407 0.41944186 -2.7574179 0 846600 -2.7574184 -2.7574184 -0.093571508 -0.04546738 -0.15654419 -0.078702954 -2.7574184 0 846700 -2.7574186 -2.7574186 0.015144579 0.032354536 0.0070983502 0.0059808498 -2.7574186 0 846800 -2.7574186 -2.7574186 0.0060251535 0.015738382 0.0094915937 -0.0071545156 -2.7574186 0 846900 -2.7574186 -2.7574186 -0.00039430937 -0.0011077827 9.0146231e-05 -0.00016529165 -2.7574186 0 847000 -2.7574186 -2.7574186 -3.2053812e-05 -4.1348504e-05 -3.5947935e-05 -1.8864997e-05 -2.7574186 0 847045 -2.7574186 -2.7574186 2.6900398e-08 -9.7817766e-07 8.5711375e-07 2.0176511e-07 -2.7574186 0 Loop time of 1.55422 on 1 procs for 707 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75724429596 -2.75741859052 -2.75741859052 Force two-norm initial, final = 0.0291569 1.08204e-08 Force max component initial, final = 0.0281534 2.41465e-09 Final line search alpha, max atom move = 0.5 1.20733e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 94.73 Neigh | 0.0042632 | 0.0042632 | 0.0042632 | 0.0 | 0.27 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 1.22 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.05786 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 847045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847045 -2.7559989 -2.7559989 5.2425205 -1.3562646 -0.12740436 17.211231 -2.7559989 0 847100 -2.7561196 -2.7561196 -0.093007755 -0.11302327 -0.2844022 0.11840221 -2.7561196 0 847200 -2.7561241 -2.7561241 -0.2073951 -0.050011219 -0.19971694 -0.37245714 -2.7561241 0 847300 -2.7561252 -2.7561252 -0.23048639 -0.19124085 -0.34144517 -0.15877313 -2.7561252 0 847400 -2.7561256 -2.7561256 -0.26762374 -0.31459645 -0.29372188 -0.19455289 -2.7561256 0 847500 -2.7561259 -2.7561259 -0.012416566 -0.013668162 -0.00016597458 -0.023415561 -2.7561259 0 847600 -2.7561259 -2.7561259 2.1254383e-05 0.00058751567 -0.00098170922 0.0004579567 -2.7561259 0 847697 -2.7561259 -2.7561259 -0.00012204059 -0.00039720961 0.00032746953 -0.00029638169 -2.7561259 0 Loop time of 1.57224 on 1 procs for 652 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75599888938 -2.75612589701 -2.75612589701 Force two-norm initial, final = 0.0247885 8.28539e-07 Force max component initial, final = 0.0239212 5.52327e-07 Final line search alpha, max atom move = 1 5.52327e-07 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 95.05 Neigh | 0.0024171 | 0.0024171 | 0.0024171 | 0.0 | 0.15 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 1.13 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.04 Other | | 0.05692 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 847697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847697 -2.7549729 -2.7549729 4.6048835 -1.0085484 0.082670089 14.740529 -2.7549729 0 847700 -2.7549839 -2.7549839 5.5238137 2.4105711 1.4380933 12.722777 -2.7549839 0 847800 -2.7550642 -2.7550642 -0.0010524153 0.016113793 -0.014848803 -0.0044222366 -2.7550642 0 847900 -2.7550643 -2.7550643 -0.0037248269 0.014295334 0.0028208958 -0.02829071 -2.7550643 0 848000 -2.7550643 -2.7550643 -0.00013996184 -0.0020149829 0.00088214696 0.00071295042 -2.7550643 0 848100 -2.7550643 -2.7550643 -0.00015487677 -0.00011966849 -0.00014921475 -0.00019574708 -2.7550643 0 848200 -2.7550643 -2.7550643 4.0175937e-06 3.4438625e-06 -1.9284806e-06 1.0537399e-05 -2.7550643 0 848300 -2.7550643 -2.7550643 -8.2988596e-07 5.4461932e-06 1.4185328e-07 -8.0777044e-06 -2.7550643 0 848400 -2.7550643 -2.7550643 7.6346917e-07 6.9813828e-07 6.0588823e-07 9.8638099e-07 -2.7550643 0 848410 -2.7550643 -2.7550643 1.8634505e-08 -3.4358162e-08 -2.4591358e-08 1.1485304e-07 -2.7550643 0 Loop time of 1.65025 on 1 procs for 713 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75497291047 -2.75506427845 -2.75506427845 Force two-norm initial, final = 0.0211808 4.64757e-10 Force max component initial, final = 0.0204958 1.59696e-10 Final line search alpha, max atom move = 0.5 7.98481e-11 Iterations, force evaluations = 713 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5501 | 1.5501 | 1.5501 | 0.0 | 93.93 Neigh | 0.002279 | 0.002279 | 0.002279 | 0.0 | 0.14 Comm | 0.019342 | 0.019342 | 0.019342 | 0.0 | 1.17 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.04 Other | | 0.07767 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 848410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848410 -2.7541625 -2.7541625 3.6447105 -0.90071152 0.076296915 11.758546 -2.7541625 0 848500 -2.7542193 -2.7542193 0.073017544 0.53026674 0.44766221 -0.75887632 -2.7542193 0 848600 -2.7542212 -2.7542212 -0.032697274 0.12211822 0.049547573 -0.26975762 -2.7542212 0 848700 -2.7542214 -2.7542214 -0.028055588 0.019147951 -0.0080586288 -0.095256086 -2.7542214 0 848800 -2.7542214 -2.7542214 0.0013338049 -0.00041927959 -0.0016201252 0.0060408195 -2.7542214 0 848900 -2.7542214 -2.7542214 0.00016191828 0.00060273504 0.00061307806 -0.00073005826 -2.7542214 0 849000 -2.7542214 -2.7542214 8.6653892e-06 1.2469555e-05 1.2706041e-05 8.205714e-07 -2.7542214 0 849100 -2.7542214 -2.7542214 1.1571476e-07 -1.5941872e-10 3.5610652e-08 3.1169305e-07 -2.7542214 0 849116 -2.7542214 -2.7542214 4.4391757e-10 -1.02539e-09 2.1218076e-09 2.3533513e-10 -2.7542214 0 Loop time of 1.51257 on 1 procs for 706 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 = -2.75416252715 -2.7542214341 -2.7542214341 Force two-norm initial, final = 0.0169027 6.84027e-11 Force max component initial, final = 0.0163556 1.59503e-11 Final line search alpha, max atom move = 0.5 7.97517e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 94.52 Neigh | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.13 Comm | 0.019888 | 0.019888 | 0.019888 | 0.0 | 1.31 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.06026 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849116 -2.7535515 -2.7535515 2.7357131 -0.73215874 0.060590465 8.8787077 -2.7535515 0 849200 -2.753585 -2.753585 -0.16323445 -0.28860668 -0.18121046 -0.019886212 -2.753585 0 849300 -2.7535856 -2.7535856 -0.0097501346 0.010635159 -0.00067761732 -0.039207946 -2.7535856 0 849400 -2.7535856 -2.7535856 0.023053659 0.0383715 0.017080525 0.013708954 -2.7535856 0 849500 -2.7535856 -2.7535856 0.0020307872 -0.0046979403 -0.0066271033 0.017417405 -2.7535856 0 849600 -2.7535856 -2.7535856 0.00073542177 0.00090477122 -0.00013922992 0.001440724 -2.7535856 0 849700 -2.7535856 -2.7535856 0.00084498444 0.0010701961 0.00047182649 0.00099293074 -2.7535856 0 849748 -2.7535856 -2.7535856 7.3266854e-05 9.6483071e-05 4.3347995e-05 7.9969497e-05 -2.7535856 0 Loop time of 1.34638 on 1 procs for 632 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75355154163 -2.75358562594 -2.75358562594 Force two-norm initial, final = 0.0127671 1.85242e-07 Force max component initial, final = 0.0123536 1.34278e-07 Final line search alpha, max atom move = 1 1.34278e-07 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.272 | 1.272 | 1.272 | 0.0 | 94.47 Neigh | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.18 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 1.26 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.05438 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849748 -2.7531305 -2.7531305 1.8746566 -0.52555587 0.039999844 6.1095258 -2.7531305 0 849800 -2.7531463 -2.7531463 -0.014011918 -0.045412585 0.15436335 -0.15098652 -2.7531463 0 849900 -2.7531469 -2.7531469 -0.0045488124 -0.0091223863 -0.0092657585 0.0047417075 -2.7531469 0 850000 -2.7531469 -2.7531469 0.013422904 0.023786846 0.0097825239 0.006699344 -2.7531469 0 850100 -2.7531469 -2.7531469 0.00097369902 0.0023334812 0.0011386268 -0.00055101086 -2.7531469 0 850200 -2.7531469 -2.7531469 2.3801805e-05 6.2444875e-05 -5.5048857e-06 1.4465425e-05 -2.7531469 0 850300 -2.7531469 -2.7531469 9.9496324e-09 -9.9883871e-10 2.4632518e-08 6.2152176e-09 -2.7531469 0 850311 -2.7531469 -2.7531469 3.393865e-09 7.2179434e-09 1.7160678e-10 2.7920448e-09 -2.7531469 0 Loop time of 1.1522 on 1 procs for 563 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 = -2.75313050015 -2.75314689759 -2.75314689759 Force two-norm initial, final = 0.00878686 1.23784e-11 Force max component initial, final = 0.00850261 1.0047e-11 Final line search alpha, max atom move = 0.5 5.02348e-12 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 94.58 Neigh | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.10 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 1.28 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.04591 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 850311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850311 -2.7528926 -2.7528926 1.054286 -0.29876605 0.017072915 3.4445513 -2.7528926 0 850400 -2.7528979 -2.7528979 0.0075906295 0.0037256986 0.0060724892 0.012973701 -2.7528979 0 850500 -2.7528979 -2.7528979 -0.00076612243 -0.0020922853 -0.0018123637 0.0016062817 -2.7528979 0 850599 -2.7528979 -2.7528979 1.6065392e-05 9.2305532e-06 -2.6414914e-05 6.5380538e-05 -2.7528979 0 Loop time of 0.611882 on 1 procs for 288 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 = -2.7528926123 -2.75289791361 -2.75289791361 Force two-norm initial, final = 0.00495403 1.33309e-07 Force max component initial, final = 0.00479456 9.10051e-08 Final line search alpha, max atom move = 1 9.10051e-08 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57985 | 0.57985 | 0.57985 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076008 | 0.0076008 | 0.0076008 | 0.0 | 1.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.05 Other | | 0.02407 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 850599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850599 -2.752834 -2.752834 0.26633999 -0.065232983 -0.0065785176 0.87083147 -2.752834 0 850600 -2.752834 -2.752834 -0.15352656 -0.20217284 -0.1833416 -0.075065231 -2.752834 0 850700 -2.7528343 -2.7528343 0.025908624 0.041376155 -0.017248248 0.053597964 -2.7528343 0 850800 -2.7528343 -2.7528343 -0.012946054 -0.021499942 0.016772271 -0.034110489 -2.7528343 0 850900 -2.7528343 -2.7528343 0.0009847406 0.0013283093 -0.0026081975 0.00423411 -2.7528343 0 851000 -2.7528343 -2.7528343 1.4674717e-10 -0.0011917805 0.0015809277 -0.00038914672 -2.7528343 0 851079 -2.7528343 -2.7528343 0.00010948084 0.00019902281 0.00042136562 -0.00029194592 -2.7528343 0 Loop time of 0.988623 on 1 procs for 480 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75283400471 -2.75283434956 -2.75283434956 Force two-norm initial, final = 0.00125133 8.10118e-07 Force max component initial, final = 0.00121225 5.86578e-07 Final line search alpha, max atom move = 1 5.86578e-07 Iterations, force evaluations = 480 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93726 | 0.93726 | 0.93726 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012032 | 0.012032 | 0.012032 | 0.0 | 1.22 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.04 Other | | 0.03881 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 851079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851079 -2.7529538 -2.7529538 -0.49802326 0.1637722 -0.029581551 -1.6282604 -2.7529538 0 851100 -2.7529548 -2.7529548 0.22681025 -0.20645448 0.46343392 0.42345129 -2.7529548 0 851200 -2.752955 -2.752955 -0.036485452 -0.028475823 -0.057701303 -0.023279229 -2.752955 0 851300 -2.7529551 -2.7529551 0.0010238639 -4.7130117e-05 0.0036436936 -0.00052497164 -2.7529551 0 851400 -2.7529551 -2.7529551 0.0014014004 0.0060131634 -0.0075002085 0.0056912462 -2.7529551 0 851431 -2.7529551 -2.7529551 1.525342e-05 6.552662e-05 -7.1581013e-06 -1.2608258e-05 -2.7529551 0 Loop time of 0.760441 on 1 procs for 352 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 = -2.75295382476 -2.7529550516 -2.7529550516 Force two-norm initial, final = 0.00234482 1.31747e-07 Force max component initial, final = 0.00226668 9.12144e-08 Final line search alpha, max atom move = 1 9.12144e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72115 | 0.72115 | 0.72115 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093532 | 0.0093532 | 0.0093532 | 0.0 | 1.23 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.04 Other | | 0.02954 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851431 -2.7532543 -2.7532543 -1.247597 0.37761434 -0.052549919 -4.0678555 -2.7532543 0 851500 -2.753262 -2.753262 -0.096890102 -0.050273961 -0.13480798 -0.10558837 -2.753262 0 851600 -2.7532621 -2.7532621 0.0043360127 -0.014377742 0.011615767 0.015770013 -2.7532621 0 851700 -2.7532621 -2.7532621 4.6820569e-05 0.00050525271 0.00099200227 -0.0013567933 -2.7532621 0 851786 -2.7532621 -2.7532621 -7.9529958e-10 2.7661883e-08 -4.9393759e-08 1.9345977e-08 -2.7532621 0 Loop time of 0.78441 on 1 procs for 355 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 = -2.75325425759 -2.75326206916 -2.75326206916 Force two-norm initial, final = 0.00585373 3.54481e-09 Force max component initial, final = 0.00566256 8.30342e-10 Final line search alpha, max atom move = 0.5 4.15171e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74342 | 0.74342 | 0.74342 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095253 | 0.0095253 | 0.0095253 | 0.0 | 1.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.05 Other | | 0.03106 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 851786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851786 -2.7537405 -2.7537405 -1.989906 0.56674747 -0.073259843 -6.4632055 -2.7537405 0 851800 -2.7537565 -2.7537565 -0.35556946 -0.74413308 -0.43594 0.11336469 -2.7537565 0 851900 -2.7537601 -2.7537601 -0.28352736 -0.080674618 -0.56625765 -0.20364981 -2.7537601 0 852000 -2.7537606 -2.7537606 -0.025192336 -0.059222738 -0.012799984 -0.0035542853 -2.7537606 0 852100 -2.7537606 -2.7537606 -0.020293336 -0.023379165 -0.03234185 -0.0051589941 -2.7537606 0 852200 -2.7537606 -2.7537606 -0.0027774055 -0.006875219 0.0010041541 -0.0024611515 -2.7537606 0 852300 -2.7537606 -2.7537606 0.00029480945 0.00033203846 5.8120383e-06 0.00054657785 -2.7537606 0 852361 -2.7537606 -2.7537606 -1.0920067e-06 -1.0256747e-05 1.8694379e-05 -1.1713653e-05 -2.7537606 0 Loop time of 1.31604 on 1 procs for 575 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75374047182 -2.75376058491 -2.75376058491 Force two-norm initial, final = 0.0092969 3.67432e-08 Force max component initial, final = 0.00899591 2.60157e-08 Final line search alpha, max atom move = 1 2.60157e-08 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 95.08 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Comm | 0.014895 | 0.014895 | 0.014895 | 0.0 | 1.13 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.04 Other | | 0.04843 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 852361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852361 -2.7544204 -2.7544204 -2.7315137 0.7204201 -0.090663511 -8.8242977 -2.7544204 0 852400 -2.7544571 -2.7544571 0.070851577 -0.011902654 0.12131468 0.10314271 -2.7544571 0 852500 -2.7544587 -2.7544587 -0.0057611057 -0.0020743426 0.00022302618 -0.015432001 -2.7544587 0 852600 -2.7544587 -2.7544587 0.00073905823 0.0012389178 0.0010629344 -8.4677449e-05 -2.7544587 0 852700 -2.7544587 -2.7544587 0.00075530769 3.4437572e-05 0.00023448078 0.0019970047 -2.7544587 0 852716 -2.7544587 -2.7544587 -2.8924755e-08 -3.8648363e-05 4.2385326e-05 -3.8237372e-06 -2.7544587 0 Loop time of 0.74765 on 1 procs for 355 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 = -2.75442042625 -2.75445869506 -2.75445869506 Force two-norm initial, final = 0.0126879 2.20996e-07 Force max component initial, final = 0.01228 5.89703e-08 Final line search alpha, max atom move = 0.5 2.94851e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70785 | 0.70785 | 0.70785 | 0.0 | 94.68 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.11 Comm | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 1.24 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.04 Other | | 0.02929 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 852716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852716 -2.7553044 -2.7553044 -3.4768142 0.82599803 -0.10222923 -11.154211 -2.7553044 0 852800 -2.7553658 -2.7553658 -0.36027201 -0.38908235 -0.56301531 -0.12871835 -2.7553658 0 852900 -2.7553669 -2.7553669 0.0069841131 0.014862974 0.073287179 -0.067197814 -2.7553669 0 853000 -2.7553669 -2.7553669 0.0057305729 0.0034819253 -0.012679514 0.026389308 -2.7553669 0 853100 -2.7553669 -2.7553669 -0.0024311962 6.90366e-05 -0.0037215323 -0.003641093 -2.7553669 0 853200 -2.7553669 -2.7553669 0.0002483322 0.0010853424 -0.00075175879 0.00041141296 -2.7553669 0 853238 -2.7553669 -2.7553669 -2.416712e-05 -0.00012311388 5.0999801e-05 -3.8728241e-07 -2.7553669 0 Loop time of 1.10614 on 1 procs for 522 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 = -2.75530444613 -2.75536690612 -2.75536690612 Force two-norm initial, final = 0.0160305 2.38985e-07 Force max component initial, final = 0.0155183 1.71222e-07 Final line search alpha, max atom move = 1 1.71222e-07 Iterations, force evaluations = 522 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 94.64 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 1.32 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.04 Other | | 0.04329 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 853238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853238 -2.75641 -2.75641 -3.8806302 1.3300142 -0.048911781 -12.922993 -2.75641 0 853300 -2.7564935 -2.7564935 -0.62046837 -0.014989916 -1.1460613 -0.70035391 -2.7564935 0 853400 -2.7564976 -2.7564976 -0.13445853 -0.063335936 -0.25400003 -0.086039634 -2.7564976 0 853500 -2.7564985 -2.7564985 -0.16472265 -0.37633629 -0.11050064 -0.0073310332 -2.7564985 0 853600 -2.756499 -2.756499 -0.014520876 0.017507899 -0.06970903 0.0086385033 -2.756499 0 853700 -2.756499 -2.756499 -0.0012960877 -0.001488677 0.0010455577 -0.0034451438 -2.756499 0 853800 -2.756499 -2.756499 -3.566361e-05 -0.00011674295 8.2251436e-05 -7.2499314e-05 -2.756499 0 853802 -2.756499 -2.756499 0.00044019023 0.00092104285 -0.00042470939 0.00082423723 -2.756499 0 Loop time of 1.25883 on 1 procs for 564 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 = -2.75641001032 -2.75649904191 -2.75649904191 Force two-norm initial, final = 0.0186515 1.82541e-06 Force max component initial, final = 0.0179733 1.28045e-06 Final line search alpha, max atom move = 1 1.28045e-06 Iterations, force evaluations = 564 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 94.73 Neigh | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.10 Comm | 0.015263 | 0.015263 | 0.015263 | 0.0 | 1.21 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.05 Other | | 0.04911 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 853802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853802 -2.7577429 -2.7577429 -4.979876 0.80882288 -0.092008764 -15.656442 -2.7577429 0 853900 -2.7578692 -2.7578692 0.16726428 -0.050493208 -0.3025387 0.85482474 -2.7578692 0 854000 -2.7578715 -2.7578715 0.26258372 0.264924 0.2959339 0.22689324 -2.7578715 0 854100 -2.7578716 -2.7578716 0.0043196033 0.023397342 0.036577995 -0.047016528 -2.7578716 0 854200 -2.7578717 -2.7578717 0.015203495 0.02830292 0.001927428 0.015380135 -2.7578717 0 854300 -2.7578717 -2.7578717 -0.0002662481 0.0017856218 -0.0028190354 0.00023466932 -2.7578717 0 854400 -2.7578717 -2.7578717 0.00010636252 -0.00011277455 0.00056970277 -0.00013784065 -2.7578717 0 854500 -2.7578717 -2.7578717 2.65504e-06 1.7678021e-06 5.2706992e-07 5.6702481e-06 -2.7578717 0 854513 -2.7578717 -2.7578717 5.5715853e-09 8.511024e-07 -8.8255617e-07 4.8168523e-08 -2.7578717 0 Loop time of 2.40274 on 1 procs for 711 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75774289523 -2.75787167977 -2.75787167977 Force two-norm initial, final = 0.0224761 2.42755e-09 Force max component initial, final = 0.021767 1.22651e-09 Final line search alpha, max atom move = 0.5 6.13256e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2808 | 2.2808 | 2.2808 | 0.0 | 94.92 Neigh | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.05 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 0.79 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.03 Other | | 0.1009 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 854513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854513 -2.7593226 -2.7593226 -5.3686444 1.1525599 -0.015612566 -17.242881 -2.7593226 0 854600 -2.759487 -2.759487 0.0090603922 0.014765121 0.023026702 -0.010610647 -2.759487 0 854700 -2.7594871 -2.7594871 -0.019837307 -0.022678313 -0.049554602 0.012720993 -2.7594871 0 854800 -2.7594871 -2.7594871 -0.00054544728 7.2310472e-05 -0.00053310347 -0.0011755489 -2.7594871 0 854865 -2.7594871 -2.7594871 -0.00013989497 -0.00013813626 -0.00012923367 -0.000152315 -2.7594871 0 Loop time of 1.66747 on 1 procs for 352 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75932260849 -2.75948710924 -2.75948710924 Force two-norm initial, final = 0.0248131 4.00925e-07 Force max component initial, final = 0.0239617 2.11671e-07 Final line search alpha, max atom move = 0.5 1.05835e-07 Iterations, force evaluations = 352 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6071 | 1.6071 | 1.6071 | 0.0 | 96.38 Neigh | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 0.13 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.61 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.02 Other | | 0.04761 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854865 -2.7611434 -2.7611434 -6.5888007 0.17562127 0.1081449 -20.050168 -2.7611434 0 854900 -2.7613485 -2.7613485 0.52921587 -2.0689793 3.7495323 -0.092905395 -2.7613485 0 855000 -2.7613592 -2.7613592 0.041008981 0.052049839 0.05884645 0.012130655 -2.7613592 0 855100 -2.7613593 -2.7613593 0.0036291109 0.034583807 -0.013111604 -0.01058487 -2.7613593 0 855200 -2.7613594 -2.7613594 -0.01165536 0.0093210146 -0.012394285 -0.03189281 -2.7613594 0 855300 -2.7613594 -2.7613594 0.0080337243 0.0044354314 0.00042789595 0.019237846 -2.7613594 0 855400 -2.7613594 -2.7613594 9.0575338e-06 2.9466272e-05 -1.5718036e-05 1.3424365e-05 -2.7613594 0 855486 -2.7613594 -2.7613594 1.2631704e-06 -1.7751857e-06 6.045114e-06 -4.8041709e-07 -2.7613594 0 Loop time of 1.92315 on 1 procs for 621 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76114342881 -2.76135944604 -2.76135944604 Force two-norm initial, final = 0.0287276 1.07086e-08 Force max component initial, final = 0.0278491 8.3921e-09 Final line search alpha, max atom move = 1 8.3921e-09 Iterations, force evaluations = 621 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8457 | 1.8457 | 1.8457 | 0.0 | 95.97 Neigh | 0.0033398 | 0.0033398 | 0.0033398 | 0.0 | 0.17 Comm | 0.017635 | 0.017635 | 0.017635 | 0.0 | 0.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.03 Other | | 0.05576 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 855486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855486 -2.7632195 -2.7632195 -7.5675184 -1.1387183 0.13168977 -21.695527 -2.7632195 0 855500 -2.7634385 -2.7634385 -1.7227742 -4.9971875 -0.07652782 -0.09460716 -2.7634385 0 855600 -2.7634784 -2.7634784 0.21706282 0.11105762 0.27090776 0.26922309 -2.7634784 0 855700 -2.7634789 -2.7634789 -0.027042502 -0.021247161 -0.22620191 0.16632156 -2.7634789 0 855800 -2.7634791 -2.7634791 -0.065017187 -0.048967027 -0.069372747 -0.076711789 -2.7634791 0 855900 -2.7634792 -2.7634792 0.030767672 0.01765517 0.017152768 0.057495078 -2.7634792 0 856000 -2.7634792 -2.7634792 -0.0022475435 -0.0016955795 -0.0018858252 -0.003161226 -2.7634792 0 856100 -2.7634792 -2.7634792 0.00040449482 0.00025511227 0.00022766755 0.00073070465 -2.7634792 0 856190 -2.7634792 -2.7634792 1.1844179e-05 3.4905242e-05 3.1459503e-05 -3.0832209e-05 -2.7634792 0 Loop time of 2.18871 on 1 procs for 704 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76321945292 -2.76347916704 -2.76347916704 Force two-norm initial, final = 0.031136 8.55633e-08 Force max component initial, final = 0.030117 4.842e-08 Final line search alpha, max atom move = 0.5 2.421e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0495 | 2.0495 | 2.0495 | 0.0 | 93.64 Neigh | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.11 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 0.89 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.1164 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856190 -2.7654769 -2.7654769 -7.2519401 -0.51735005 0.57609797 -21.814568 -2.7654769 0 856200 -2.7656748 -2.7656748 0.58672189 2.3821461 -3.2921937 2.6702132 -2.7656748 0 856300 -2.7657443 -2.7657443 -1.2457503 -1.0662131 -0.9494397 -1.7215982 -2.7657443 0 856400 -2.7657493 -2.7657493 0.088394812 0.18113124 0.069268483 0.014784716 -2.7657493 0 856500 -2.7657495 -2.7657495 -0.0058624421 -0.0036742841 -0.065095362 0.051182319 -2.7657495 0 856600 -2.7657496 -2.7657496 -0.0026818659 -0.012405449 0.018912819 -0.014552967 -2.7657496 0 856700 -2.7657496 -2.7657496 0.0027473363 -0.00067253811 0.0034556227 0.0054589245 -2.7657496 0 856800 -2.7657496 -2.7657496 -7.9229138e-05 -8.4760217e-05 -2.1431028e-05 -0.00013149617 -2.7657496 0 856835 -2.7657496 -2.7657496 0.00049399177 0.00026611429 0.0010398504 0.00017601059 -2.7657496 0 Loop time of 1.59417 on 1 procs for 645 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76547694687 -2.76574964386 -2.76574964386 Force two-norm initial, final = 0.0313333 1.51088e-06 Force max component initial, final = 0.0302626 1.44173e-06 Final line search alpha, max atom move = 1 1.44173e-06 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 95.25 Neigh | 0.0029881 | 0.0029881 | 0.0029881 | 0.0 | 0.19 Comm | 0.017331 | 0.017331 | 0.017331 | 0.0 | 1.09 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.04 Other | | 0.05466 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 856835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856835 -2.7677652 -2.7677652 -7.2116818 -1.4178844 1.0571701 -21.274331 -2.7677652 0 856900 -2.7680237 -2.7680237 -0.037362483 -0.35382699 -0.29134157 0.5330811 -2.7680237 0 857000 -2.7680287 -2.7680287 0.15544136 0.16618977 0.19289544 0.10723886 -2.7680287 0 857100 -2.7680289 -2.7680289 -0.013261092 -0.051620034 0.033257486 -0.021420728 -2.7680289 0 857200 -2.768029 -2.768029 -0.00056448334 -0.0013752652 -0.00071352859 0.00039534379 -2.768029 0 857300 -2.768029 -2.768029 0.0092705682 0.024306309 0.013080508 -0.0095751126 -2.768029 0 857400 -2.768029 -2.768029 0.00077765801 -0.012955718 0.0011506482 0.014138044 -2.768029 0 857500 -2.768029 -2.768029 -0.0034967795 0.0018731563 -0.0040801389 -0.008283356 -2.768029 0 857600 -2.768029 -2.768029 0.00056481323 0.00094766988 0.00036268017 0.00038408963 -2.768029 0 857700 -2.768029 -2.768029 -9.5512808e-05 0.00032344704 -0.000969324 0.00035933854 -2.768029 0 857800 -2.768029 -2.768029 -3.3724319e-05 1.8878797e-06 -4.0279419e-05 -6.2781419e-05 -2.768029 0 857892 -2.768029 -2.768029 -4.2969035e-09 9.6871931e-08 -5.6749166e-08 -5.3013475e-08 -2.768029 0 Loop time of 2.26169 on 1 procs for 1057 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76776521649 -2.76802897583 -2.76802897583 Force two-norm initial, final = 0.0306554 8.66747e-09 Force max component initial, final = 0.0294952 1.83905e-09 Final line search alpha, max atom move = 0.5 9.19524e-10 Iterations, force evaluations = 1057 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1432 | 2.1432 | 2.1432 | 0.0 | 94.76 Neigh | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.07 Comm | 0.027602 | 0.027602 | 0.027602 | 0.0 | 1.22 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.08801 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 857892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857892 -2.7698867 -2.7698867 -6.7274508 -2.8502261 1.6917959 -19.023922 -2.7698867 0 857900 -2.7700318 -2.7700318 -0.3169546 1.8421962 2.6400739 -5.4331339 -2.7700318 0 858000 -2.7700977 -2.7700977 0.16893295 -0.22732126 0.4550825 0.27903761 -2.7700977 0 858100 -2.7700996 -2.7700996 -0.018036413 -0.065871066 0.086858544 -0.075096715 -2.7700996 0 858200 -2.7700997 -2.7700997 0.011945186 -0.064221855 0.017154014 0.082903398 -2.7700997 0 858300 -2.7700997 -2.7700997 0.0053469498 -0.0014853199 -0.0028025306 0.0203287 -2.7700997 0 858400 -2.7700997 -2.7700997 -0.0027933274 -0.0020554296 -0.0020601873 -0.0042643652 -2.7700997 0 858500 -2.7700997 -2.7700997 0.00069706429 0.00086815879 0.00085377574 0.00036925835 -2.7700997 0 858567 -2.7700997 -2.7700997 -8.5784045e-05 -4.042597e-05 -5.2140275e-06 -0.00021171214 -2.7700997 0 Loop time of 1.70422 on 1 procs for 675 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76988669794 -2.77009970334 -2.77009970334 Force two-norm initial, final = 0.0277254 3.26842e-07 Force max component initial, final = 0.02636 2.93389e-07 Final line search alpha, max atom move = 1 2.93389e-07 Iterations, force evaluations = 675 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.625 | 1.625 | 1.625 | 0.0 | 95.35 Neigh | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.10 Comm | 0.01823 | 0.01823 | 0.01823 | 0.0 | 1.07 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.05851 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858567 -2.7715692 -2.7715692 -5.2770122 -3.9122335 2.689623 -14.608426 -2.7715692 0 858600 -2.7716789 -2.7716789 -0.27937074 -0.15762368 0.74240812 -1.4228967 -2.7716789 0 858700 -2.7716911 -2.7716911 -0.32536575 -0.62616054 -0.8071363 0.45719958 -2.7716911 0 858800 -2.7716928 -2.7716928 0.081170888 0.15196367 0.045944483 0.045604509 -2.7716928 0 858900 -2.771693 -2.771693 -0.022097714 -0.07193422 0.053885814 -0.048244735 -2.771693 0 859000 -2.771693 -2.771693 0.0065094194 0.0015479444 0.0016035277 0.016376786 -2.771693 0 859100 -2.771693 -2.771693 0.00019549418 -0.00011322158 0.00030796493 0.0003917392 -2.771693 0 859200 -2.771693 -2.771693 1.3873347e-05 7.4848112e-06 3.0302659e-05 3.8325724e-06 -2.771693 0 859278 -2.771693 -2.771693 2.0241937e-08 -2.7144042e-07 -4.8344672e-07 8.1561296e-07 -2.771693 0 Loop time of 1.52847 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 = -2.77156921132 -2.77169299903 -2.77169299903 Force two-norm initial, final = 0.0220136 1.88615e-09 Force max component initial, final = 0.0202311 1.12965e-09 Final line search alpha, max atom move = 0.5 5.64823e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4458 | 1.4458 | 1.4458 | 0.0 | 94.59 Neigh | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.13 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 1.25 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.0608 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859278 -2.772531 -2.772531 -3.0069466 -4.7171974 3.8113827 -8.1150251 -2.772531 0 859300 -2.7725663 -2.7725663 -0.37881148 0.93224639 -1.5120561 -0.55662471 -2.7725663 0 859400 -2.7725691 -2.7725691 -0.011832117 -0.023134191 0.0036602846 -0.016022446 -2.7725691 0 859500 -2.7725691 -2.7725691 0.006042778 0.01502715 -0.0046868851 0.0077880688 -2.7725691 0 859600 -2.7725691 -2.7725691 -0.00016589629 -0.00050949957 0.0002310642 -0.0002192535 -2.7725691 0 859612 -2.7725691 -2.7725691 0.00014344393 -3.7533074e-05 0.00030979068 0.00015807418 -2.7725691 0 Loop time of 0.700051 on 1 procs for 334 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 = -2.77253102925 -2.77256910495 -2.77256910495 Force two-norm initial, final = 0.0143814 4.85492e-07 Force max component initial, final = 0.0112344 4.28701e-07 Final line search alpha, max atom move = 1 4.28701e-07 Iterations, force evaluations = 334 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6602 | 0.6602 | 0.6602 | 0.0 | 94.31 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.34 Comm | 0.0088398 | 0.0088398 | 0.0088398 | 0.0 | 1.26 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.05 Other | | 0.02824 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859612 -2.7726682 -2.7726682 -0.384357 -5.0637288 4.7893199 -0.87866214 -2.7726682 0 859700 -2.7726701 -2.7726701 0.021664494 0.043748491 0.019594342 0.0016506482 -2.7726701 0 859800 -2.7726701 -2.7726701 -0.0017505222 -0.00085807882 -0.00079670356 -0.0035967842 -2.7726701 0 859900 -2.7726701 -2.7726701 -2.4227098e-05 -9.4274208e-05 -5.9582846e-05 8.1175759e-05 -2.7726701 0 859965 -2.7726701 -2.7726701 -1.3218458e-06 2.9142251e-06 7.3189561e-07 -7.6116582e-06 -2.7726701 0 Loop time of 1.22041 on 1 procs for 353 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77266815473 -2.77267013058 -2.77267013058 Force two-norm initial, final = 0.00972963 1.20122e-08 Force max component initial, final = 0.00700882 1.05355e-08 Final line search alpha, max atom move = 0.5 5.26774e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091043 | 0.0091043 | 0.0091043 | 0.0 | 0.75 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.03 Other | | 0.05695 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 859965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859965 -2.7721217 -2.7721217 2.0928454 -4.4418229 5.3277863 5.3925729 -2.7721217 0 860000 -2.7721375 -2.7721375 0.064067614 -0.11193788 0.12152129 0.18261943 -2.7721375 0 860100 -2.7721382 -2.7721382 -0.0079979128 -0.0091070508 -0.018915869 0.0040291815 -2.7721382 0 860200 -2.7721382 -2.7721382 -0.00238872 -0.0018181563 0.00077979211 -0.0061277959 -2.7721382 0 860300 -2.7721383 -2.7721383 0.0091411709 0.014332655 0.0068649891 0.0062258683 -2.7721383 0 860400 -2.7721383 -2.7721383 -0.00042009635 -0.00022568967 -0.00021816617 -0.0008164332 -2.7721383 0 860500 -2.7721383 -2.7721383 5.8032409e-06 0.00011938827 7.9674237e-05 -0.00018165279 -2.7721383 0 860522 -2.7721383 -2.7721383 4.7371133e-05 0.0002366613 -1.2074458e-05 -8.2473441e-05 -2.7721383 0 Loop time of 1.33683 on 1 procs for 557 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77212168141 -2.77213825066 -2.77213825066 Force two-norm initial, final = 0.0123461 3.55456e-07 Force max component initial, final = 0.0074638 3.27677e-07 Final line search alpha, max atom move = 1 3.27677e-07 Iterations, force evaluations = 557 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 94.42 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 1.08 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.04 Other | | 0.05865 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860522 -2.7711838 -2.7711838 3.3948384 -4.4435185 5.3152814 9.3127522 -2.7711838 0 860600 -2.7712268 -2.7712268 0.25839674 0.070912139 0.59453201 0.10974608 -2.7712268 0 860700 -2.7712284 -2.7712284 -0.17861467 -0.20448505 -0.2837127 -0.047646256 -2.7712284 0 860800 -2.7712286 -2.7712286 0.02560942 0.021195959 0.048796961 0.0068353403 -2.7712286 0 860900 -2.7712286 -2.7712286 0.00073883408 0.0057455634 0.0041044679 -0.007633529 -2.7712286 0 861000 -2.7712286 -2.7712286 -0.0034925448 -0.0087161929 0.0053555441 -0.0071169855 -2.7712286 0 861100 -2.7712286 -2.7712286 -0.0036581509 -0.0055734255 -0.0033318794 -0.0020691477 -2.7712286 0 861200 -2.7712286 -2.7712286 -0.00092755617 -0.0012393982 -0.0022072157 0.00066394545 -2.7712286 0 861207 -2.7712286 -2.7712286 -0.00034576482 -0.00066397585 5.5893548e-06 -0.00037890798 -2.7712286 0 Loop time of 1.58925 on 1 procs for 685 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77118382521 -2.7712286255 -2.7712286255 Force two-norm initial, final = 0.0164799 1.10283e-06 Force max component initial, final = 0.0128913 9.19507e-07 Final line search alpha, max atom move = 1 9.19507e-07 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 94.50 Neigh | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 0.11 Comm | 0.018821 | 0.018821 | 0.018821 | 0.0 | 1.18 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.04 Other | | 0.06595 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861207 -2.7701115 -2.7701115 3.8300192 -3.8676933 4.4784859 10.879265 -2.7701115 0 861300 -2.770169 -2.770169 -0.20813754 -0.32852586 -0.055083259 -0.2408035 -2.770169 0 861400 -2.7701699 -2.7701699 0.10114971 0.12952121 0.054599564 0.11932836 -2.7701699 0 861500 -2.7701702 -2.7701702 -0.033111144 0.06256047 -0.13133805 -0.030555855 -2.7701702 0 861600 -2.7701703 -2.7701703 0.016764898 0.013453049 0.010380393 0.026461252 -2.7701703 0 861700 -2.7701703 -2.7701703 0.00058852992 0.0044857789 0.00096804522 -0.0036882344 -2.7701703 0 861800 -2.7701703 -2.7701703 -0.0024840928 -0.0020667326 -0.0031683277 -0.002217218 -2.7701703 0 861900 -2.7701703 -2.7701703 0.00012314299 4.7211259e-05 -0.00022065424 0.00054287194 -2.7701703 0 862000 -2.7701703 -2.7701703 -1.0256232e-05 1.0441636e-05 -6.1502939e-05 2.0292605e-05 -2.7701703 0 862100 -2.7701703 -2.7701703 -8.2103232e-07 -1.182503e-06 -4.3463599e-08 -1.2371304e-06 -2.7701703 0 862200 -2.7701703 -2.7701703 1.835832e-07 1.907977e-07 1.6753193e-07 1.9241996e-07 -2.7701703 0 862300 -2.7701703 -2.7701703 6.1370286e-10 2.6954889e-10 6.8365254e-10 8.8790715e-10 -2.7701703 0 862327 -2.7701703 -2.7701703 3.4840615e-11 4.3072393e-10 -2.7942968e-10 -4.6772411e-11 -2.7701703 0 Loop time of 3.00452 on 1 procs for 1120 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77011147826 -2.7701703118 -2.7701703118 Force two-norm initial, final = 0.0176659 8.67571e-13 Force max component initial, final = 0.0150628 5.96597e-13 Final line search alpha, max atom move = 0.5 2.98298e-13 Iterations, force evaluations = 1120 2233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.853 | 2.853 | 2.853 | 0.0 | 94.96 Neigh | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 0.07 Comm | 0.029583 | 0.029583 | 0.029583 | 0.0 | 0.98 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.04 Other | | 0.1185 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862327 -2.7690801 -2.7690801 3.940514 -3.046047 4.1280593 10.73953 -2.7690801 0 862400 -2.7691415 -2.7691415 -0.039381714 -0.30637036 0.21072526 -0.022500044 -2.7691415 0 862500 -2.769142 -2.769142 -0.0067074808 0.0201734 -0.071038107 0.030742264 -2.769142 0 862600 -2.769142 -2.769142 0.0013175993 0.002590342 0.0012241129 0.00013834311 -2.769142 0 862687 -2.769142 -2.769142 3.6040887e-07 9.4306804e-05 -2.4270585e-05 -6.8954992e-05 -2.769142 0 Loop time of 1.0366 on 1 procs for 360 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76908007491 -2.7691419931 -2.7691419931 Force two-norm initial, final = 0.0169999 2.17716e-07 Force max component initial, final = 0.0148728 1.30655e-07 Final line search alpha, max atom move = 0.5 6.53275e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99229 | 0.99229 | 0.99229 | 0.0 | 95.73 Neigh | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.09 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 0.99 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.04 Other | | 0.03264 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862687 -2.7682038 -2.7682038 3.4104218 -2.3230774 3.2713092 9.2830334 -2.7682038 0 862700 -2.7682379 -2.7682379 0.58390711 1.3893846 0.20278383 0.15955293 -2.7682379 0 862800 -2.7682458 -2.7682458 -0.026874002 0.0066803958 -0.031340501 -0.055961901 -2.7682458 0 862900 -2.7682458 -2.7682458 0.00080948226 0.0082058152 0.01957688 -0.025354249 -2.7682458 0 863000 -2.7682458 -2.7682458 0.0066715552 0.01911044 0.0062732165 -0.0053689906 -2.7682458 0 863100 -2.7682458 -2.7682458 9.6536169e-06 0.00034132056 -0.00026648655 -4.5873158e-05 -2.7682458 0 863200 -2.7682458 -2.7682458 -0.00010225487 -3.9870736e-05 5.116645e-06 -0.00027201053 -2.7682458 0 863286 -2.7682458 -2.7682458 0.00013063597 0.00023138891 5.8782572e-05 0.00010173642 -2.7682458 0 Loop time of 1.82687 on 1 procs for 599 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76820376818 -2.76824581743 -2.76824581743 Force two-norm initial, final = 0.0144566 3.75392e-07 Force max component initial, final = 0.0128593 3.20627e-07 Final line search alpha, max atom move = 1 3.20627e-07 Iterations, force evaluations = 599 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7064 | 1.7064 | 1.7064 | 0.0 | 93.41 Neigh | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.95 Comm | 0.042715 | 0.042715 | 0.042715 | 0.0 | 2.34 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.04 Other | | 0.05957 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863286 -2.7675207 -2.7675207 2.469098 -1.9594427 2.2227358 7.1440008 -2.7675207 0 863300 -2.7675414 -2.7675414 -1.3202001 0.23922809 -2.430056 -1.7697723 -2.7675414 0 863400 -2.7675451 -2.7675451 0.28876331 0.40796706 0.14123613 0.31708673 -2.7675451 0 863500 -2.7675456 -2.7675456 -0.081312722 -0.068076238 -0.054179924 -0.121682 -2.7675456 0 863600 -2.7675456 -2.7675456 0.020409311 0.006263049 0.018273746 0.036691137 -2.7675456 0 863700 -2.7675456 -2.7675456 -0.0022340587 0.0016765121 -0.0054748855 -0.0029038027 -2.7675456 0 863800 -2.7675456 -2.7675456 -5.4576886e-06 -4.4711874e-06 -6.5306468e-06 -5.3712317e-06 -2.7675456 0 863900 -2.7675456 -2.7675456 -3.3015584e-08 -8.45756e-08 9.0224374e-09 -2.349359e-08 -2.7675456 0 864000 -2.7675456 -2.7675456 1.8990839e-10 -8.5463751e-10 7.7077132e-10 6.5359135e-10 -2.7675456 0 864003 -2.7675456 -2.7675456 4.5589829e-10 -3.5735107e-10 -3.213178e-10 2.0463637e-09 -2.7675456 0 Loop time of 2.04273 on 1 procs for 717 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76752068613 -2.76754562975 -2.76754562975 Force two-norm initial, final = 0.0110572 2.95568e-12 Force max component initial, final = 0.00989838 2.83524e-12 Final line search alpha, max atom move = 1 2.83524e-12 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9156 | 1.9156 | 1.9156 | 0.0 | 93.78 Neigh | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.06 Comm | 0.037824 | 0.037824 | 0.037824 | 0.0 | 1.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.04 Other | | 0.08719 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864003 -2.7670594 -2.7670594 1.763927 -1.0453624 1.5477447 4.7893987 -2.7670594 0 864100 -2.7670706 -2.7670706 -0.032093168 -0.023736716 -0.051685528 -0.020857258 -2.7670706 0 864200 -2.7670706 -2.7670706 -0.00046660019 0.0044283384 -0.003330844 -0.002497295 -2.7670706 0 864300 -2.7670706 -2.7670706 8.38098e-05 0.0001463018 4.0246609e-05 6.4880992e-05 -2.7670706 0 864323 -2.7670706 -2.7670706 -6.7548702e-05 -0.00023179578 -0.00037740255 0.00040655222 -2.7670706 0 Loop time of 1.45511 on 1 procs for 320 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76705939665 -2.76707064683 -2.76707064683 Force two-norm initial, final = 0.00735087 8.36396e-07 Force max component initial, final = 0.00663703 5.63383e-07 Final line search alpha, max atom move = 1 5.63383e-07 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3545 | 1.3545 | 1.3545 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 1.62 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Other | | 0.07664 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 864323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864323 -2.7668318 -2.7668318 1.0102208 -0.19953008 0.93789005 2.2923024 -2.7668318 0 864400 -2.7668343 -2.7668343 -0.16584196 -0.079127321 -0.19497671 -0.22342185 -2.7668343 0 864500 -2.7668344 -2.7668344 0.021359325 0.0049992508 0.015492368 0.043586355 -2.7668344 0 864600 -2.7668344 -2.7668344 -0.0017698019 0.00096656556 -0.00042061186 -0.0058553595 -2.7668344 0 864700 -2.7668344 -2.7668344 0.0029326867 0.0025059515 0.0026160425 0.003676066 -2.7668344 0 864800 -2.7668344 -2.7668344 0.0012415677 0.00060068738 0.00064499657 0.0024790191 -2.7668344 0 864900 -2.7668344 -2.7668344 6.1393141e-05 -4.3539421e-06 1.4682466e-05 0.0001738509 -2.7668344 0 864957 -2.7668344 -2.7668344 -8.5401796e-05 -0.00014950753 -0.00013067759 2.3979736e-05 -2.7668344 0 Loop time of 2.87764 on 1 procs for 634 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76683181041 -2.76683438506 -2.76683438506 Force two-norm initial, final = 0.00354856 2.84872e-07 Force max component initial, final = 0.00317699 2.07223e-07 Final line search alpha, max atom move = 1 2.07223e-07 Iterations, force evaluations = 634 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7458 | 2.7458 | 2.7458 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.74 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.02 Other | | 0.1098 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 864957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864957 -2.7668485 -2.7668485 -0.64503161 -0.37233136 -0.65615043 -0.90661304 -2.7668485 0 865000 -2.7668487 -2.7668487 -0.012019899 -0.019906296 -0.007587197 -0.0085662032 -2.7668487 0 865100 -2.7668487 -2.7668487 -0.0080394229 -0.011111119 -0.0046144221 -0.0083927277 -2.7668487 0 865200 -2.7668487 -2.7668487 8.0902727e-08 3.4135835e-06 4.158087e-06 -7.3289623e-06 -2.7668487 0 865300 -2.7668487 -2.7668487 1.1426352e-06 1.5355811e-06 1.6561811e-06 2.3614341e-07 -2.7668487 0 865312 -2.7668487 -2.7668487 3.3384497e-11 -1.639546e-09 9.2676345e-10 8.1293605e-10 -2.7668487 0 Loop time of 1.32388 on 1 procs for 355 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76684845339 -2.76684872008 -2.76684872008 Force two-norm initial, final = 0.0016503 3.02298e-10 Force max component initial, final = 0.0012566 8.43309e-11 Final line search alpha, max atom move = 0.5 4.21654e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2747 | 1.2747 | 1.2747 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096991 | 0.0096991 | 0.0096991 | 0.0 | 0.73 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.03 Other | | 0.03911 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 865312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865312 -2.767124 -2.767124 -0.69789758 1.027702 -0.70208341 -2.4193113 -2.767124 0 865400 -2.7671277 -2.7671277 -0.0038109849 0.013321597 -0.0040211813 -0.020733371 -2.7671277 0 865500 -2.7671277 -2.7671277 0.0015247975 0.0012630526 0.00021567029 0.0030956696 -2.7671277 0 865600 -2.7671277 -2.7671277 -1.8122868e-05 -2.0227705e-05 -1.3367189e-05 -2.0773711e-05 -2.7671277 0 865667 -2.7671277 -2.7671277 7.2410729e-09 -3.1634703e-07 3.1358717e-07 2.4483078e-08 -2.7671277 0 Loop time of 0.796827 on 1 procs for 355 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 = -2.76712401503 -2.76712770684 -2.76712770684 Force two-norm initial, final = 0.00391764 3.93733e-09 Force max component initial, final = 0.00335311 9.02049e-10 Final line search alpha, max atom move = 0.5 4.51024e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75433 | 0.75433 | 0.75433 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099502 | 0.0099502 | 0.0099502 | 0.0 | 1.25 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.05 Other | | 0.03213 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 865667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865667 -2.7676292 -2.7676292 -1.9035008 1.1957042 -1.6603365 -5.2458703 -2.7676292 0 865700 -2.7676425 -2.7676425 -0.22828511 -0.77342312 -0.34898988 0.43755767 -2.7676425 0 865800 -2.7676436 -2.7676436 -0.089019853 -0.19064918 -0.070596201 -0.0058141748 -2.7676436 0 865900 -2.7676437 -2.7676437 -0.040408252 -0.04166022 -0.034740748 -0.044823788 -2.7676437 0 866000 -2.7676437 -2.7676437 -0.0075298222 0.0016290236 -0.0090026793 -0.015215811 -2.7676437 0 866100 -2.7676437 -2.7676437 0.0067503952 -5.6697079e-05 0.0023179113 0.017989971 -2.7676437 0 866200 -2.7676437 -2.7676437 0.001052015 0.00085635714 0.00084977632 0.0014499115 -2.7676437 0 866300 -2.7676437 -2.7676437 0.00029743655 0.00034834358 0.00033655417 0.00020741189 -2.7676437 0 Loop time of 2.65983 on 1 procs for 633 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76762915382 -2.76764371852 -2.76764371852 Force two-norm initial, final = 0.00805587 7.74739e-07 Force max component initial, final = 0.00727028 4.82689e-07 Final line search alpha, max atom move = 1 4.82689e-07 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5041 | 2.5041 | 2.5041 | 0.0 | 94.14 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Comm | 0.066043 | 0.066043 | 0.066043 | 0.0 | 2.48 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.03 Other | | 0.08811 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 866300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866300 -2.7683498 -2.7683498 -2.4811881 2.0392782 -2.238217 -7.2446255 -2.7683498 0 866400 -2.7683773 -2.7683773 0.37196923 0.27940746 0.65786115 0.17863907 -2.7683773 0 866500 -2.7683781 -2.7683781 -0.0096082008 0.016034868 0.10890435 -0.15376382 -2.7683781 0 866600 -2.7683781 -2.7683781 -0.026315147 -0.0064695019 -0.030615716 -0.041860224 -2.7683781 0 866700 -2.7683782 -2.7683782 0.0049900944 0.0029870274 0.0071950612 0.0047881945 -2.7683782 0 866800 -2.7683782 -2.7683782 -0.00021649528 0.003428357 0.0038943628 -0.0079722057 -2.7683782 0 866900 -2.7683782 -2.7683782 -0.0011329928 -0.00045095342 -0.0018555947 -0.0010924304 -2.7683782 0 867000 -2.7683782 -2.7683782 0.00021611847 -0.00037453352 0.00084019942 0.0001826895 -2.7683782 0 867100 -2.7683782 -2.7683782 -8.1229513e-05 0.00017068915 0.00024928974 -0.00066366743 -2.7683782 0 867120 -2.7683782 -2.7683782 9.5329987e-05 9.5161874e-05 0.00011833268 7.2495408e-05 -2.7683782 0 Loop time of 2.1973 on 1 procs for 820 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76834977392 -2.7683781575 -2.7683781575 Force two-norm initial, final = 0.0112285 2.48005e-07 Force max component initial, final = 0.010039 1.63952e-07 Final line search alpha, max atom move = 1 1.63952e-07 Iterations, force evaluations = 820 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0904 | 2.0904 | 2.0904 | 0.0 | 95.13 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Comm | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.99 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.04 Other | | 0.08342 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 867120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867120 -2.7692548 -2.7692548 -2.9033402 2.7473897 -3.0032443 -8.4541661 -2.7692548 0 867200 -2.7692954 -2.7692954 -0.048223812 -0.27838259 -0.040908797 0.17461995 -2.7692954 0 867300 -2.7692965 -2.7692965 0.027846752 0.0096134507 0.037874852 0.036051953 -2.7692965 0 867400 -2.7692965 -2.7692965 -0.003056574 -0.019241189 0.021638702 -0.011567235 -2.7692965 0 867500 -2.7692965 -2.7692965 0.0012734529 0.0017636881 0.0029881438 -0.00093147332 -2.7692965 0 867600 -2.7692965 -2.7692965 -0.0043213253 -0.0044133696 -0.002336263 -0.0062143432 -2.7692965 0 867700 -2.7692965 -2.7692965 -0.00020926267 -0.00029258853 -0.00054955524 0.00021435576 -2.7692965 0 867800 -2.7692965 -2.7692965 0.00015667382 0.00013600033 0.00016179922 0.00017222192 -2.7692965 0 867826 -2.7692965 -2.7692965 5.1315712e-08 1.888052e-05 -2.6510786e-05 7.7842128e-06 -2.7692965 0 Loop time of 1.67312 on 1 procs for 706 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76925482222 -2.76929648894 -2.76929648894 Force two-norm initial, final = 0.0134339 1.86278e-07 Force max component initial, final = 0.0117131 4.46773e-08 Final line search alpha, max atom move = 0.5 2.23387e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 92.56 Neigh | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.10 Comm | 0.027403 | 0.027403 | 0.027403 | 0.0 | 1.64 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.05 Other | | 0.09461 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 867826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867826 -2.7702723 -2.7702723 -4.2941677 2.1589957 -4.260496 -10.781003 -2.7702723 0 867900 -2.7703302 -2.7703302 -0.3842425 -0.46888302 -0.36182276 -0.32202171 -2.7703302 0 868000 -2.7703319 -2.7703319 0.0075786165 0.04862317 0.028960104 -0.054847424 -2.7703319 0 868100 -2.7703319 -2.7703319 0.026675858 -6.3729345e-05 0.028844177 0.051247125 -2.7703319 0 868200 -2.770332 -2.770332 5.5899994e-05 0.00012985682 0.0031117373 -0.0030738942 -2.770332 0 868300 -2.770332 -2.770332 0.00049954854 0.00079287522 -0.00031574967 0.0010215201 -2.770332 0 868400 -2.770332 -2.770332 -4.3182294e-05 -7.5461072e-05 -2.3496413e-05 -3.0589396e-05 -2.770332 0 868500 -2.770332 -2.770332 1.9219616e-07 -2.0562401e-06 1.3907925e-05 -1.1275096e-05 -2.770332 0 868532 -2.770332 -2.770332 -1.6503482e-09 -3.4722363e-09 1.8023494e-08 -1.9502302e-08 -2.770332 0 Loop time of 1.82951 on 1 procs for 706 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77027226754 -2.77033196842 -2.77033196842 Force two-norm initial, final = 0.0167903 1.82015e-09 Force max component initial, final = 0.0149338 4.20767e-10 Final line search alpha, max atom move = 0.5 2.10384e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7445 | 1.7445 | 1.7445 | 0.0 | 95.35 Neigh | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 0.11 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 1.07 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.04 Other | | 0.06272 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868532 -2.7713084 -2.7713084 -3.3397347 3.6634723 -4.1056383 -9.5770383 -2.7713084 0 868600 -2.7713595 -2.7713595 0.34246222 0.20106212 0.32745947 0.49886508 -2.7713595 0 868700 -2.7713605 -2.7713605 -0.015537294 0.016283432 0.013756951 -0.076652264 -2.7713605 0 868800 -2.7713606 -2.7713606 -0.013485965 -0.023559924 -0.029691576 0.012793605 -2.7713606 0 868900 -2.7713606 -2.7713606 -0.0010544364 -0.0072014793 0.0011931931 0.0028449769 -2.7713606 0 869000 -2.7713606 -2.7713606 0.00043564912 0.0010171608 0.00056675159 -0.000276965 -2.7713606 0 869065 -2.7713606 -2.7713606 5.0290819e-05 -1.7232333e-05 0.00014958432 1.8520472e-05 -2.7713606 0 Loop time of 1.18567 on 1 procs for 533 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 = -2.77130838461 -2.77136056525 -2.77136056525 Force two-norm initial, final = 0.0157413 2.12275e-07 Force max component initial, final = 0.0132622 2.07121e-07 Final line search alpha, max atom move = 1 2.07121e-07 Iterations, force evaluations = 533 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 94.56 Neigh | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.20 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 1.24 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.04691 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869065 -2.7721381 -2.7721381 -2.948131 3.744639 -4.8844491 -7.7045829 -2.7721381 0 869100 -2.7721709 -2.7721709 0.060321758 -0.13697226 0.032889223 0.28504832 -2.7721709 0 869200 -2.7721724 -2.7721724 0.049805183 0.0058931448 0.026741425 0.11678098 -2.7721724 0 869300 -2.7721726 -2.7721726 0.031892494 0.04905019 -0.0057442272 0.052371519 -2.7721726 0 869400 -2.7721726 -2.7721726 0.023771333 0.073109501 0.020997494 -0.022792996 -2.7721726 0 869500 -2.7721726 -2.7721726 -0.00031145984 -0.0003143307 -0.00032065929 -0.00029938953 -2.7721726 0 869600 -2.7721726 -2.7721726 -0.00025012816 -0.00024512598 -0.00025712871 -0.00024812978 -2.7721726 0 869692 -2.7721726 -2.7721726 4.5850821e-06 7.5054753e-06 6.5575709e-06 -3.0780005e-07 -2.7721726 0 Loop time of 1.52588 on 1 procs for 627 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7721381398 -2.77217262092 -2.77217262092 Force two-norm initial, final = 0.013982 1.50156e-08 Force max component initial, final = 0.0106669 1.0387e-08 Final line search alpha, max atom move = 1 1.0387e-08 Iterations, force evaluations = 627 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4505 | 1.4505 | 1.4505 | 0.0 | 95.06 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.14 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 1.13 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.04 Other | | 0.0552 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869692 -2.7725166 -2.7725166 -1.1898143 4.7845897 -4.9719164 -3.3821161 -2.7725166 0 869700 -2.7725229 -2.7725229 -0.85529155 -1.7809108 1.0776254 -1.8625892 -2.7725229 0 869800 -2.7725245 -2.7725245 -0.058491678 -0.098792725 -0.1225047 0.045822392 -2.7725245 0 869900 -2.7725245 -2.7725245 0.014433891 0.0020223059 0.02324038 0.018038987 -2.7725245 0 870000 -2.7725245 -2.7725245 0.0040442097 -0.0014694605 0.022822022 -0.0092199327 -2.7725245 0 870100 -2.7725245 -2.7725245 -0.00087694735 0.002024318 -0.0050412944 0.00038613432 -2.7725245 0 870179 -2.7725245 -2.7725245 -0.0002491769 0.00025003415 -0.00061247896 -0.0003850859 -2.7725245 0 Loop time of 1.2726 on 1 procs for 487 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77251660129 -2.77252453892 -2.77252453892 Force two-norm initial, final = 0.0107203 1.08502e-06 Force max component initial, final = 0.00688222 8.47925e-07 Final line search alpha, max atom move = 1 8.47925e-07 Iterations, force evaluations = 487 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013542 | 0.013542 | 0.013542 | 0.0 | 1.06 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.04 Other | | 0.07149 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 870179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870179 -2.7721761 -2.7721761 1.2664751 5.1323162 -4.617919 3.285028 -2.7721761 0 870200 -2.7721828 -2.7721828 -0.33555564 -0.2824317 -0.57947287 -0.14476233 -2.7721828 0 870300 -2.7721832 -2.7721832 0.011237211 0.018971189 0.038355369 -0.023614925 -2.7721832 0 870400 -2.7721832 -2.7721832 0.0066397686 -0.0068292425 0.0066957519 0.020052796 -2.7721832 0 870500 -2.7721832 -2.7721832 -0.0028651061 -0.0018877779 -0.003131632 -0.0035759083 -2.7721832 0 870600 -2.7721832 -2.7721832 -0.00077651503 -0.0011785913 0.00027281533 -0.0014237691 -2.7721832 0 870700 -2.7721832 -2.7721832 0.00020457938 0.00010569506 0.00026955926 0.00023848382 -2.7721832 0 870702 -2.7721832 -2.7721832 -0.00015474061 -0.0001131018 -0.00021660106 -0.00013451897 -2.7721832 0 Loop time of 1.22816 on 1 procs for 523 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 = -2.77217607836 -2.77218318039 -2.77218318039 Force two-norm initial, final = 0.0106616 4.0085e-07 Force max component initial, final = 0.00710371 2.99891e-07 Final line search alpha, max atom move = 1 2.99891e-07 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014445 | 0.014445 | 0.014445 | 0.0 | 1.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.04 Other | | 0.04652 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870702 -2.7709997 -2.7709997 4.210714 5.0119697 -3.82788 11.448052 -2.7709997 0 870800 -2.7710659 -2.7710659 0.088700457 0.032425973 0.061891988 0.17178341 -2.7710659 0 870900 -2.771066 -2.771066 -0.016197513 -0.012757651 -0.036747878 0.00091299032 -2.771066 0 871000 -2.771066 -2.771066 0.00058826588 -0.0012803058 0.0086921161 -0.0056470126 -2.771066 0 871100 -2.771066 -2.771066 0.00017262675 0.00036546271 8.0690333e-05 7.1727205e-05 -2.771066 0 871140 -2.771066 -2.771066 8.3249188e-05 0.00015091731 0.00011228035 -1.3450098e-05 -2.771066 0 Loop time of 1.09805 on 1 procs for 438 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77099966854 -2.77106604028 -2.77106604028 Force two-norm initial, final = 0.0186456 2.63312e-07 Force max component initial, final = 0.0158466 2.08932e-07 Final line search alpha, max atom move = 1 2.08932e-07 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 93.31 Neigh | 0.0029428 | 0.0029428 | 0.0029428 | 0.0 | 0.27 Comm | 0.028663 | 0.028663 | 0.028663 | 0.0 | 2.61 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.04 Other | | 0.04133 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871140 -2.7691281 -2.7691281 7.6111823 5.070404 -2.3743738 20.137517 -2.7691281 0 871200 -2.7693043 -2.7693043 -0.077986865 -0.056952617 0.22695581 -0.40396379 -2.7693043 0 871300 -2.7693101 -2.7693101 -0.10156854 -0.24289434 0.14553975 -0.20735105 -2.7693101 0 871400 -2.7693106 -2.7693106 -0.065491662 -0.21206689 0.054888905 -0.039297001 -2.7693106 0 871500 -2.7693107 -2.7693107 0.015739537 -0.025953055 0.11535074 -0.04217907 -2.7693107 0 871600 -2.7693107 -2.7693107 -0.00096079078 -0.00029791686 0.00092605898 -0.0035105144 -2.7693107 0 871700 -2.7693107 -2.7693107 -0.00047281206 -0.00029417692 -0.0001820027 -0.00094225657 -2.7693107 0 871800 -2.7693107 -2.7693107 -5.4553562e-05 -5.3203356e-05 2.322243e-05 -0.00013367976 -2.7693107 0 871844 -2.7693107 -2.7693107 5.0600537e-06 7.99747e-06 1.4401674e-05 -7.2189824e-06 -2.7693107 0 Loop time of 3.33556 on 1 procs for 704 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76912813362 -2.76931074714 -2.76931074714 Force two-norm initial, final = 0.0299203 2.94061e-08 Force max component initial, final = 0.0278817 1.9951e-08 Final line search alpha, max atom move = 0.5 9.97552e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1988 | 3.1988 | 3.1988 | 0.0 | 95.90 Neigh | 0.0027423 | 0.0027423 | 0.0027423 | 0.0 | 0.08 Comm | 0.020589 | 0.020589 | 0.020589 | 0.0 | 0.62 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.02 Other | | 0.1126 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 871844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871844 -2.7669095 -2.7669095 8.4591425 2.8611633 -1.6430013 24.159266 -2.7669095 0 871900 -2.7671708 -2.7671708 -0.083269573 -0.10583064 0.065225362 -0.20920344 -2.7671708 0 872000 -2.7671758 -2.7671758 0.11442821 0.17591748 0.17573464 -0.0083674845 -2.7671758 0 872100 -2.7671758 -2.7671758 0.0044709995 0.0052891429 0.018671315 -0.010547459 -2.7671758 0 872200 -2.7671758 -2.7671758 -0.00022484763 -0.00031293771 -0.00019246119 -0.00016914399 -2.7671758 0 872206 -2.7671758 -2.7671758 -1.8386004e-06 -9.4760536e-07 5.3314343e-05 -5.7882539e-05 -2.7671758 0 Loop time of 0.946748 on 1 procs for 362 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 = -2.76690952281 -2.7671758363 -2.7671758363 Force two-norm initial, final = 0.0350798 1.33889e-07 Force max component initial, final = 0.0334652 8.01706e-08 Final line search alpha, max atom move = 0.5 4.00853e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89352 | 0.89352 | 0.89352 | 0.0 | 94.38 Neigh | 0.0032921 | 0.0032921 | 0.0032921 | 0.0 | 0.35 Comm | 0.011552 | 0.011552 | 0.011552 | 0.0 | 1.22 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.04 Other | | 0.03791 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 872206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872206 -2.7646055 -2.7646055 8.8214119 1.079515 -1.2877197 26.67244 -2.7646055 0 872300 -2.7649159 -2.7649159 0.3373608 0.50986187 -0.17994263 0.68216314 -2.7649159 0 872400 -2.7649164 -2.7649164 0.098671931 0.11886693 0.082533303 0.094615555 -2.7649164 0 872500 -2.7649164 -2.7649164 0.02321047 0.028456925 0.071931657 -0.030757173 -2.7649164 0 872600 -2.7649165 -2.7649165 7.1449132e-05 -0.00010215003 -9.4688689e-05 0.00041118612 -2.7649165 0 872700 -2.7649165 -2.7649165 -0.00012620057 -8.0364007e-05 -0.00015300378 -0.00014523392 -2.7649165 0 872778 -2.7649165 -2.7649165 3.3608527e-07 -7.4751516e-07 -1.9127039e-06 3.6684749e-06 -2.7649165 0 Loop time of 1.49562 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 = -2.76460553764 -2.76491645769 -2.76491645769 Force two-norm initial, final = 0.0384411 8.19333e-09 Force max component initial, final = 0.0369662 5.08369e-09 Final line search alpha, max atom move = 1 5.08369e-09 Iterations, force evaluations = 572 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4145 | 1.4145 | 1.4145 | 0.0 | 94.58 Neigh | 0.0027902 | 0.0027902 | 0.0027902 | 0.0 | 0.19 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 1.20 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.04 Other | | 0.05961 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 872778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872778 -2.7623981 -2.7623981 9.452144 1.2523545 -0.51250597 27.616584 -2.7623981 0 872800 -2.7626928 -2.7626928 0.57720035 2.5569476 1.7983355 -2.6236821 -2.7626928 0 872900 -2.7627151 -2.7627151 0.05205432 -0.23659985 1.3902351 -0.99747228 -2.7627151 0 873000 -2.762717 -2.762717 -0.082825764 -0.21438159 0.060361844 -0.094457545 -2.762717 0 873100 -2.7627173 -2.7627173 0.022854405 -0.030379917 0.020462872 0.078480261 -2.7627173 0 873200 -2.7627173 -2.7627173 -0.0051315973 -0.024988058 0.0012750312 0.0083182346 -2.7627173 0 873300 -2.7627173 -2.7627173 0.0065536226 0.014001397 -0.0053046647 0.010964136 -2.7627173 0 873400 -2.7627173 -2.7627173 0.0010516464 0.0032435375 0.00021752793 -0.00030612609 -2.7627173 0 873500 -2.7627173 -2.7627173 3.6499845e-06 -0.0005045929 -7.1583276e-05 0.00058712613 -2.7627173 0 873600 -2.7627173 -2.7627173 -0.00022052042 -0.00041323502 -0.00031774083 6.9414572e-05 -2.7627173 0 873651 -2.7627173 -2.7627173 -8.1526673e-07 3.2233078e-05 4.7581116e-05 -8.2259994e-05 -2.7627173 0 Loop time of 2.31366 on 1 procs for 873 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 = -2.76239807521 -2.76271731164 -2.76271731164 Force two-norm initial, final = 0.0397091 1.39611e-07 Force max component initial, final = 0.038296 1.14065e-07 Final line search alpha, max atom move = 1 1.14065e-07 Iterations, force evaluations = 873 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1935 | 2.1935 | 2.1935 | 0.0 | 94.81 Neigh | 0.0042443 | 0.0042443 | 0.0042443 | 0.0 | 0.18 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 1.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.04 Other | | 0.08783 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 873651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873651 -2.7604317 -2.7604317 8.5768015 0.04514564 -0.31804632 26.003305 -2.7604317 0 873700 -2.7606942 -2.7606942 -0.40615802 -0.63758063 -1.0662455 0.48535211 -2.7606942 0 873800 -2.7607081 -2.7607081 0.088780326 0.20870116 -0.17182449 0.22946431 -2.7607081 0 873900 -2.7607105 -2.7607105 -0.015200244 0.073979625 -0.33559844 0.21601808 -2.7607105 0 874000 -2.7607112 -2.7607112 -0.074170333 -0.076808805 -0.063882445 -0.081819749 -2.7607112 0 874100 -2.7607113 -2.7607113 0.0015625126 -0.0033799458 0.00045161599 0.0076158677 -2.7607113 0 874200 -2.7607113 -2.7607113 -0.00013773299 0.0028070379 -0.0018438858 -0.001376351 -2.7607113 0 874300 -2.7607113 -2.7607113 -1.9510646e-06 -8.8194925e-06 9.8771585e-07 1.9785829e-06 -2.7607113 0 874357 -2.7607113 -2.7607113 -3.0029444e-09 -1.4133081e-09 2.7004411e-08 -3.4599936e-08 -2.7607113 0 Loop time of 1.81353 on 1 procs for 706 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 = -2.76043174208 -2.76071134479 -2.76071134479 Force two-norm initial, final = 0.037332 4.04505e-09 Force max component initial, final = 0.036082 8.03276e-10 Final line search alpha, max atom move = 0.5 4.01638e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7159 | 1.7159 | 1.7159 | 0.0 | 94.62 Neigh | 0.0042231 | 0.0042231 | 0.0042231 | 0.0 | 0.23 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 1.20 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.04 Other | | 0.07079 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874357 -2.7587077 -2.7587077 7.6509611 -0.60671829 -0.056461191 23.616063 -2.7587077 0 874400 -2.7589322 -2.7589322 0.20946053 -0.41748103 1.0167531 0.029109496 -2.7589322 0 874500 -2.7589364 -2.7589364 -0.075233201 -0.14223129 -0.1985523 0.11508399 -2.7589364 0 874600 -2.7589371 -2.7589371 0.067392888 0.055054417 0.068736687 0.078387562 -2.7589371 0 874700 -2.7589374 -2.7589374 0.079928601 0.15203935 0.10738976 -0.019643309 -2.7589374 0 874800 -2.7589375 -2.7589375 0.011134174 0.010492485 0.0015696994 0.021340337 -2.7589375 0 874900 -2.7589375 -2.7589375 0.0059098506 0.011371302 0.0023261581 0.0040320914 -2.7589375 0 875000 -2.7589375 -2.7589375 -0.0004202692 -0.0021085058 0.0092856999 -0.0084380017 -2.7589375 0 875100 -2.7589375 -2.7589375 -9.9161591e-06 7.8283337e-06 -3.7464384e-05 -1.1242703e-07 -2.7589375 0 875200 -2.7589375 -2.7589375 6.4296785e-05 0.00012662695 4.3251935e-05 2.3011467e-05 -2.7589375 0 875300 -2.7589375 -2.7589375 3.8725088e-05 7.2866922e-05 6.7194212e-05 -2.388587e-05 -2.7589375 0 875313 -2.7589375 -2.7589375 -1.1858951e-05 -5.4375654e-06 -3.319352e-05 3.0542309e-06 -2.7589375 0 Loop time of 2.48927 on 1 procs for 956 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 = -2.75870770802 -2.75893749858 -2.75893749858 Force two-norm initial, final = 0.0338972 4.84171e-08 Force max component initial, final = 0.0327888 4.6109e-08 Final line search alpha, max atom move = 1 4.6109e-08 Iterations, force evaluations = 956 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3611 | 2.3611 | 2.3611 | 0.0 | 94.85 Neigh | 0.0040407 | 0.0040407 | 0.0040407 | 0.0 | 0.16 Comm | 0.028655 | 0.028655 | 0.028655 | 0.0 | 1.15 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.04 Other | | 0.09422 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 875313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875313 -2.7592103 -2.7592103 -1.0521984 -0.24861516 0.37456697 -3.2825472 -2.7592103 0 875400 -2.7592154 -2.7592154 0.07665285 0.037808207 -0.017823088 0.20997343 -2.7592154 0 875500 -2.7592155 -2.7592155 -0.0072099966 -0.016883329 -0.0072646186 0.0025179582 -2.7592155 0 875600 -2.7592155 -2.7592155 0.0097317686 3.9524351e-05 0.0075876577 0.021568124 -2.7592155 0 875700 -2.7592155 -2.7592155 -0.0016585915 -0.00091204858 0.0021645234 -0.0062282494 -2.7592155 0 875800 -2.7592155 -2.7592155 1.484184e-05 -1.1683405e-05 1.4868675e-05 4.1340252e-05 -2.7592155 0 875900 -2.7592155 -2.7592155 -4.8181662e-07 1.930731e-06 -7.8363069e-07 -2.5925501e-06 -2.7592155 0 876000 -2.7592155 -2.7592155 3.0192049e-08 -2.5539142e-08 5.8565174e-08 5.7550115e-08 -2.7592155 0 876023 -2.7592155 -2.7592155 -4.0414412e-11 -3.4018189e-11 1.4043903e-11 -1.0126895e-10 -2.7592155 0 Loop time of 2.15222 on 1 procs for 710 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75921025114 -2.7592154599 -2.7592154599 Force two-norm initial, final = 0.00474945 2.32163e-12 Force max component initial, final = 0.00456004 5.45311e-13 Final line search alpha, max atom move = 0.5 2.72655e-13 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0368 | 2.0368 | 2.0368 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031674 | 0.031674 | 0.031674 | 0.0 | 1.47 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.04 Other | | 0.08282 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 876023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876023 -2.7575014 -2.7575014 6.2653095 -1.27423 -0.091645415 20.161804 -2.7575014 0 876100 -2.7576782 -2.7576782 0.045693754 0.0025545458 0.06414031 0.070386406 -2.7576782 0 876200 -2.7576785 -2.7576785 0.0037872791 0.033408963 -0.032344478 0.010297352 -2.7576785 0 876300 -2.7576786 -2.7576786 0.0016366422 0.0013177517 0.01035224 -0.0067600647 -2.7576786 0 876379 -2.7576786 -2.7576786 -3.1489053e-06 4.7774062e-06 -5.4276918e-06 -8.7964302e-06 -2.7576786 0 Loop time of 1.13148 on 1 procs for 356 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75750140974 -2.75767856167 -2.75767856167 Force two-norm initial, final = 0.0290099 2.77041e-07 Force max component initial, final = 0.0280059 5.74817e-08 Final line search alpha, max atom move = 0.5 2.87408e-08 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 96.39 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Comm | 0.0094581 | 0.0094581 | 0.0094581 | 0.0 | 0.84 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.03 Other | | 0.03018 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 876379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876379 -2.7562532 -2.7562532 5.2396878 -1.3769349 -0.068256273 17.164255 -2.7562532 0 876400 -2.7563659 -2.7563659 -0.16634522 -0.1613731 -0.27173198 -0.065930565 -2.7563659 0 876500 -2.7563795 -2.7563795 0.072026296 -0.0081641988 0.17606718 0.048175912 -2.7563795 0 876600 -2.7563797 -2.7563797 0.02215766 0.028661564 0.010283059 0.027528359 -2.7563797 0 876700 -2.7563797 -2.7563797 0.003392296 0.0025307653 0.0050382868 0.002607836 -2.7563797 0 876800 -2.7563797 -2.7563797 -0.0059121793 -0.0091975736 -0.0086144053 7.5440971e-05 -2.7563797 0 876900 -2.7563797 -2.7563797 -0.00050264788 0.00015954522 -0.00027159246 -0.0013958964 -2.7563797 0 876997 -2.7563797 -2.7563797 -3.398681e-07 1.7655824e-05 4.4265846e-06 -2.3102013e-05 -2.7563797 0 Loop time of 1.5545 on 1 procs for 618 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75625323836 -2.75637974047 -2.75637974047 Force two-norm initial, final = 0.0247235 4.37555e-08 Force max component initial, final = 0.0238539 3.21054e-08 Final line search alpha, max atom move = 1 3.21054e-08 Iterations, force evaluations = 618 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4457 | 1.4457 | 1.4457 | 0.0 | 93.00 Neigh | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 0.20 Comm | 0.029496 | 0.029496 | 0.029496 | 0.0 | 1.90 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.04 Other | | 0.07549 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 876997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876997 -2.7552241 -2.7552241 4.603683 -1.029648 0.13267977 14.708017 -2.7552241 0 877000 -2.755235 -2.755235 5.531895 2.4345822 1.4365066 12.724596 -2.755235 0 877100 -2.7553151 -2.7553151 -0.045029021 -0.13024887 -0.18806565 0.18322746 -2.7553151 0 877200 -2.7553152 -2.7553152 -0.025768838 0.016719106 -0.11083036 0.016804737 -2.7553152 0 877300 -2.7553152 -2.7553152 -0.00021043797 5.0336436e-05 -0.00024887492 -0.00043277542 -2.7553152 0 877362 -2.7553152 -2.7553152 1.5694112e-06 4.9701949e-07 4.4152405e-06 -2.0402647e-07 -2.7553152 0 Loop time of 0.91771 on 1 procs for 365 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7552240557 -2.75531518716 -2.75531518716 Force two-norm initial, final = 0.0211376 1.83217e-08 Force max component initial, final = 0.0204488 6.14062e-09 Final line search alpha, max atom move = 0.5 3.07031e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86994 | 0.86994 | 0.86994 | 0.0 | 94.79 Neigh | 0.0027781 | 0.0027781 | 0.0027781 | 0.0 | 0.30 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 1.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.04 Other | | 0.03385 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 877362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877362 -2.7544107 -2.7544107 3.6459002 -0.91627378 0.11553399 11.738441 -2.7544107 0 877400 -2.7544645 -2.7544645 -0.4202586 -0.73634837 -1.2650441 0.74061666 -2.7544645 0 877500 -2.7544687 -2.7544687 0.023472845 -0.081447735 -0.1981448 0.35001106 -2.7544687 0 877600 -2.7544695 -2.7544695 0.05536241 0.034306954 0.0031307773 0.1286495 -2.7544695 0 877700 -2.7544695 -2.7544695 0.034370727 0.034943661 0.023765924 0.044402596 -2.7544695 0 877800 -2.7544695 -2.7544695 -0.0056355143 0.0018151737 -0.015676063 -0.0030456537 -2.7544695 0 877900 -2.7544695 -2.7544695 -0.0024659843 -0.0050353864 -3.5337636e-05 -0.0023272288 -2.7544695 0 878000 -2.7544695 -2.7544695 -0.00031282546 8.4512533e-05 -0.00062015858 -0.00040283034 -2.7544695 0 878068 -2.7544695 -2.7544695 1.4212689e-07 -1.2939865e-05 -1.8265363e-05 3.1631609e-05 -2.7544695 0 Loop time of 1.67612 on 1 procs for 706 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 = -2.75441072218 -2.75446952258 -2.75446952258 Force two-norm initial, final = 0.0168766 8.65911e-08 Force max component initial, final = 0.0163262 4.39943e-08 Final line search alpha, max atom move = 0.5 2.19972e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5899 | 1.5899 | 1.5899 | 0.0 | 94.86 Neigh | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.10 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 1.18 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.04 Other | | 0.06393 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878068 -2.7537976 -2.7537976 2.7363771 -0.74259661 0.089579257 8.8621486 -2.7537976 0 878100 -2.7538295 -2.7538295 0.34790241 0.40474793 0.1485353 0.49042401 -2.7538295 0 878200 -2.7538314 -2.7538314 -0.18245101 -0.068927378 -0.16148139 -0.31694426 -2.7538314 0 878300 -2.7538316 -2.7538316 0.027235763 0.012709692 0.04722875 0.021768846 -2.7538316 0 878400 -2.7538316 -2.7538316 -0.018938556 -0.029432626 -0.018243225 -0.0091398165 -2.7538316 0 878500 -2.7538317 -2.7538317 0.0056347758 0.0092161121 0.0086735756 -0.00098536017 -2.7538317 0 878600 -2.7538317 -2.7538317 0.0014660805 0.0030872215 0.0033645194 -0.0020534995 -2.7538317 0 878700 -2.7538317 -2.7538317 -9.4458905e-05 0.00078069516 0.00062686727 -0.0016909391 -2.7538317 0 878770 -2.7538317 -2.7538317 9.3471401e-05 0.00012666233 0.00014309669 1.0655183e-05 -2.7538317 0 Loop time of 1.69771 on 1 procs for 702 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75379764724 -2.75383165309 -2.75383165309 Force two-norm initial, final = 0.0127454 3.53747e-07 Force max component initial, final = 0.0123294 1.99125e-07 Final line search alpha, max atom move = 1 1.99125e-07 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 94.90 Neigh | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.10 Comm | 0.019774 | 0.019774 | 0.019774 | 0.0 | 1.16 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.04 Other | | 0.06426 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878770 -2.7533757 -2.7533757 1.8731711 -0.53145407 0.05965971 6.0913077 -2.7533757 0 878800 -2.7533911 -2.7533911 0.060203728 0.18372825 -0.021709291 0.018592228 -2.7533911 0 878900 -2.753392 -2.753392 0.0087100716 0.0092542189 -0.0080467916 0.024922787 -2.753392 0 879000 -2.753392 -2.753392 0.0093575182 -0.0039014657 0.011599372 0.020374648 -2.753392 0 879100 -2.753392 -2.753392 1.3951447e-05 -5.2548693e-06 6.5960365e-05 -1.8851155e-05 -2.753392 0 879123 -2.753392 -2.753392 -9.2261721e-06 -8.8602792e-05 2.0872809e-05 4.0051467e-05 -2.753392 0 Loop time of 0.845623 on 1 procs for 353 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75337565063 -2.75339197245 -2.75339197245 Force two-norm initial, final = 0.00876207 1.40241e-07 Force max component initial, final = 0.00847649 1.23319e-07 Final line search alpha, max atom move = 1 1.23319e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80346 | 0.80346 | 0.80346 | 0.0 | 95.01 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Comm | 0.0096903 | 0.0096903 | 0.0096903 | 0.0 | 1.15 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.04 Other | | 0.03126 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 879123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879123 -2.7531381 -2.7531381 1.0497459 -0.30078775 0.027846032 3.4221793 -2.7531381 0 879200 -2.7531433 -2.7531433 -0.012313476 -0.034849141 -0.098295607 0.096204321 -2.7531433 0 879300 -2.7531433 -2.7531433 0.0062546905 0.0077377651 0.0087133333 0.0023129731 -2.7531433 0 879400 -2.7531433 -2.7531433 -3.7865799e-05 -0.00010292984 -1.6920627e-05 6.2530685e-06 -2.7531433 0 879450 -2.7531433 -2.7531433 4.0840004e-06 6.9626203e-06 1.2522121e-06 4.0371688e-06 -2.7531433 0 Loop time of 0.816083 on 1 procs for 327 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75313809616 -2.75314333622 -2.75314333622 Force two-norm initial, final = 0.0049226 1.48973e-08 Force max component initial, final = 0.00476298 9.69152e-09 Final line search alpha, max atom move = 1 9.69152e-09 Iterations, force evaluations = 327 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76439 | 0.76439 | 0.76439 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 2.97 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.04 Other | | 0.02706 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879450 -2.7530812 -2.7530812 0.25837165 -0.063544738 -0.0041196146 0.8427793 -2.7530812 0 879500 -2.7530815 -2.7530815 -0.042137544 0.011277017 -0.05193884 -0.085750809 -2.7530815 0 879600 -2.7530815 -2.7530815 0.0094897508 -0.015144327 0.00095608503 0.042657494 -2.7530815 0 879700 -2.7530815 -2.7530815 -0.00029251263 0.005963869 0.006945158 -0.013786565 -2.7530815 0 879800 -2.7530815 -2.7530815 -0.00063485335 -0.0011653302 -0.0028462866 0.0021070568 -2.7530815 0 879900 -2.7530815 -2.7530815 0.00049840218 0.00046931349 0.00059937113 0.00042652192 -2.7530815 0 879956 -2.7530815 -2.7530815 4.1297141e-06 1.5440883e-06 -2.9523574e-06 1.3797411e-05 -2.7530815 0 Loop time of 1.20886 on 1 procs for 506 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 = -2.75308120107 -2.75308152472 -2.75308152472 Force two-norm initial, final = 0.00121111 2.30425e-08 Force max component initial, final = 0.00117309 1.9205e-08 Final line search alpha, max atom move = 1 1.9205e-08 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 1.16 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.04 Other | | 0.04536 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 879956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879956 -2.7532042 -2.7532042 -0.50959633 0.16862981 -0.035557549 -1.6618612 -2.7532042 0 880000 -2.7532053 -2.7532053 -0.20774004 -0.31314751 -0.13283835 -0.17723425 -2.7532053 0 880100 -2.7532054 -2.7532054 0.01038122 0.034462544 0.0035535294 -0.006872413 -2.7532054 0 880200 -2.7532054 -2.7532054 7.6504618e-05 -0.0013807775 -0.0027801236 0.0043904149 -2.7532054 0 880300 -2.7532054 -2.7532054 -0.00032213746 -0.00040055395 -5.8743624e-06 -0.00055998406 -2.7532054 0 880311 -2.7532054 -2.7532054 -2.9936387e-08 -2.7109315e-07 4.5594139e-07 -2.746574e-07 -2.7532054 0 Loop time of 0.831655 on 1 procs for 355 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 = -2.75320415682 -2.7532054371 -2.7532054371 Force two-norm initial, final = 0.00239364 6.47981e-08 Force max component initial, final = 0.00231324 1.24396e-08 Final line search alpha, max atom move = 0.5 6.21982e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79027 | 0.79027 | 0.79027 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096855 | 0.0096855 | 0.0096855 | 0.0 | 1.16 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.04 Other | | 0.03128 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 880311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880311 -2.7535092 -2.7535092 -1.2624247 0.38581758 -0.065877598 -4.107214 -2.7535092 0 880400 -2.753517 -2.753517 0.086572214 -0.066150373 0.069879794 0.25598722 -2.753517 0 880500 -2.7535171 -2.7535171 -4.6945396e-05 0.0062148444 0.014883104 -0.021238785 -2.7535171 0 880600 -2.7535171 -2.7535171 -0.00045738693 -0.0015227524 -0.0027995225 0.0029501141 -2.7535171 0 880700 -2.7535171 -2.7535171 -0.0034995725 -0.0011737143 -0.0044292212 -0.0048957821 -2.7535171 0 880800 -2.7535171 -2.7535171 0.00055233489 -0.00047245464 0.0026526187 -0.00052315943 -2.7535171 0 880900 -2.7535171 -2.7535171 0.00025801577 1.0756116e-05 0.00049413616 0.00026915502 -2.7535171 0 881000 -2.7535171 -2.7535171 -3.5246698e-05 -1.1038069e-06 -7.3452651e-05 -3.1183636e-05 -2.7535171 0 881030 -2.7535171 -2.7535171 -1.0093698e-07 2.3565674e-06 -3.2613709e-06 6.0199256e-07 -2.7535171 0 Loop time of 1.67527 on 1 procs for 719 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75350915801 -2.75351713115 -2.75351713115 Force two-norm initial, final = 0.00591135 8.85516e-09 Force max component initial, final = 0.00571681 4.53901e-09 Final line search alpha, max atom move = 0.5 2.26951e-09 Iterations, force evaluations = 719 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5909 | 1.5909 | 1.5909 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 1.17 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.04 Other | | 0.06388 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881030 -2.7540013 -2.7540013 -2.0075987 0.57817887 -0.094305466 -6.5066695 -2.7540013 0 881100 -2.754021 -2.754021 -0.42662866 -0.15218428 -0.30445682 -0.82324488 -2.754021 0 881200 -2.7540217 -2.7540217 0.0098759172 0.090262458 -0.045692039 -0.014942668 -2.7540217 0 881300 -2.7540217 -2.7540217 -0.0016118005 0.0057295594 -0.0081115648 -0.002453396 -2.7540217 0 881400 -2.7540217 -2.7540217 -0.0028165772 0.0010618174 -0.0043626532 -0.0051488957 -2.7540217 0 881500 -2.7540217 -2.7540217 -0.00015630204 -0.00024252852 -0.00013696851 -8.9409093e-05 -2.7540217 0 881600 -2.7540217 -2.7540217 -8.2454119e-07 -2.626559e-06 -1.7124587e-07 3.2418127e-07 -2.7540217 0 881636 -2.7540217 -2.7540217 3.9788639e-07 9.1531832e-07 1.9750917e-07 8.0831687e-08 -2.7540217 0 Loop time of 1.52997 on 1 procs for 606 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75400132533 -2.75402173498 -2.75402173498 Force two-norm initial, final = 0.00936097 1.31437e-09 Force max component initial, final = 0.00905555 1.27362e-09 Final line search alpha, max atom move = 1 1.27362e-09 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 94.18 Neigh | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Comm | 0.016869 | 0.016869 | 0.016869 | 0.0 | 1.10 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.07059 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 881636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881636 -2.7546885 -2.7546885 -2.7511892 0.73505521 -0.11945367 -8.8691692 -2.7546885 0 881700 -2.7547257 -2.7547257 0.0019490077 -0.33329382 0.29837067 0.040770178 -2.7547257 0 881800 -2.7547271 -2.7547271 -0.054880704 -0.086909799 -0.011616758 -0.066115556 -2.7547271 0 881900 -2.7547272 -2.7547272 -0.0079742257 0.0014292663 -0.015064499 -0.010287445 -2.7547272 0 882000 -2.7547272 -2.7547272 0.00019094066 -0.0003085249 0.00012485407 0.00075649282 -2.7547272 0 882100 -2.7547272 -2.7547272 3.8744018e-05 4.4641099e-05 4.6777069e-05 2.4813888e-05 -2.7547272 0 882193 -2.7547272 -2.7547272 3.7679914e-05 3.4776113e-05 3.9307631e-05 3.8955998e-05 -2.7547272 0 Loop time of 1.63589 on 1 procs for 557 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75468846896 -2.75472717722 -2.75472717722 Force two-norm initial, final = 0.0127545 9.16168e-08 Force max component initial, final = 0.0123412 5.4683e-08 Final line search alpha, max atom move = 1 5.4683e-08 Iterations, force evaluations = 557 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5366 | 1.5366 | 1.5366 | 0.0 | 93.93 Neigh | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.07 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 0.95 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.04 Other | | 0.08186 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 882193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882193 -2.7555806 -2.7555806 -3.4968455 0.84400908 -0.13881434 -11.195731 -2.7555806 0 882200 -2.7556229 -2.7556229 1.1056944 1.7911141 0.50931706 1.0166521 -2.7556229 0 882300 -2.7556435 -2.7556435 -0.017712478 -0.011011048 -0.0074517305 -0.034674654 -2.7556435 0 882400 -2.7556436 -2.7556436 0.020099588 0.072643731 0.0097044257 -0.022049394 -2.7556436 0 882500 -2.7556436 -2.7556436 0.00012033959 0.0001214912 1.3522068e-05 0.0002260055 -2.7556436 0 882550 -2.7556436 -2.7556436 1.2581121e-05 3.036875e-05 -2.8185347e-05 3.5559961e-05 -2.7556436 0 Loop time of 0.936581 on 1 procs for 357 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75558057682 -2.75564358436 -2.75564358436 Force two-norm initial, final = 0.0160928 8.47138e-08 Force max component initial, final = 0.0155746 4.9468e-08 Final line search alpha, max atom move = 0.5 2.4734e-08 Iterations, force evaluations = 357 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87899 | 0.87899 | 0.87899 | 0.0 | 93.85 Neigh | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 1.15 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.03 Other | | 0.04562 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 882550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882550 -2.7566964 -2.7566964 -3.9010671 1.3468391 -0.090109754 -12.959931 -2.7566964 0 882600 -2.7567794 -2.7567794 -0.30145467 -0.48082803 -0.59923363 0.17569765 -2.7567794 0 882700 -2.7567848 -2.7567848 0.42868023 0.32416308 0.14699342 0.8148842 -2.7567848 0 882800 -2.7567857 -2.7567857 -0.14598944 -0.1369522 -0.10022418 -0.20079192 -2.7567857 0 882900 -2.7567859 -2.7567859 0.059828424 0.078175781 0.078972055 0.022337435 -2.7567859 0 883000 -2.756786 -2.756786 0.011271408 0.021875754 -0.0072478944 0.019186365 -2.756786 0 883100 -2.756786 -2.756786 -0.014572898 -0.024422923 -0.010207414 -0.0090883579 -2.756786 0 883200 -2.756786 -2.756786 -0.00012162548 -0.0011201999 0.0016064337 -0.00085111026 -2.756786 0 883254 -2.756786 -2.756786 -2.0547082e-05 -7.9430999e-05 -4.2093321e-05 5.9883074e-05 -2.756786 0 Loop time of 1.49122 on 1 procs for 704 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 = -2.75669641436 -2.75678602752 -2.75678602752 Force two-norm initial, final = 0.0187073 2.05723e-07 Force max component initial, final = 0.018023 1.10415e-07 Final line search alpha, max atom move = 0.5 5.52076e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4124 | 1.4124 | 1.4124 | 0.0 | 94.71 Neigh | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 1.24 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.05 Other | | 0.05871 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 883254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883254 -2.7580364 -2.7580364 -4.9908619 0.83335379 -0.14394847 -15.661991 -2.7580364 0 883300 -2.7581612 -2.7581612 -0.62345238 0.2801799 -1.9994884 -0.15104864 -2.7581612 0 883400 -2.7581653 -2.7581653 -0.091179232 -0.25245272 0.06846192 -0.089546893 -2.7581653 0 883500 -2.7581655 -2.7581655 -0.0080011612 -0.010974281 -0.0048775789 -0.0081516235 -2.7581655 0 883600 -2.7581655 -2.7581655 -0.0032035613 0.00028072978 -0.0062815085 -0.0036099053 -2.7581655 0 883700 -2.7581655 -2.7581655 0.00021892896 4.0389801e-05 0.00010121174 0.00051518534 -2.7581655 0 883800 -2.7581655 -2.7581655 0.00010429148 0.00031833425 -0.00016365919 0.00015819937 -2.7581655 0 883900 -2.7581655 -2.7581655 6.9279307e-07 8.008345e-07 1.3925189e-06 -1.1497416e-07 -2.7581655 0 883905 -2.7581655 -2.7581655 -3.3557271e-07 -3.6780321e-09 -2.2217697e-07 -7.8086314e-07 -2.7581655 0 Loop time of 1.62813 on 1 procs for 651 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75803642714 -2.75816546072 -2.75816546072 Force two-norm initial, final = 0.0224874 1.64399e-09 Force max component initial, final = 0.0217726 1.08553e-09 Final line search alpha, max atom move = 1 1.08553e-09 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 91.75 Neigh | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.07 Comm | 0.045122 | 0.045122 | 0.045122 | 0.0 | 2.77 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.04 Other | | 0.08719 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 883905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883905 -2.759617 -2.759617 -5.3600126 1.190345 -0.077711586 -17.192671 -2.759617 0 884000 -2.7597806 -2.7597806 0.086236968 0.057389276 0.14163654 0.059685089 -2.7597806 0 884100 -2.7597808 -2.7597808 -0.01696695 -0.022262365 -0.038362689 0.0097242031 -2.7597808 0 884200 -2.7597808 -2.7597808 0.00085037772 0.012307402 -0.00082953144 -0.0089267375 -2.7597808 0 884278 -2.7597808 -2.7597808 1.5282179e-05 -5.077659e-06 9.2830291e-06 4.1641165e-05 -2.7597808 0 Loop time of 0.875733 on 1 procs for 373 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 = -2.75961695789 -2.75978078504 -2.75978078504 Force two-norm initial, final = 0.0247468 2.22488e-07 Force max component initial, final = 0.0238896 5.7863e-08 Final line search alpha, max atom move = 0.5 2.89315e-08 Iterations, force evaluations = 373 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81511 | 0.81511 | 0.81511 | 0.0 | 93.08 Neigh | 0.002564 | 0.002564 | 0.002564 | 0.0 | 0.29 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 1.15 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.04 Other | | 0.04754 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 884278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884278 -2.7614393 -2.7614393 -6.5636033 0.19276147 0.046306954 -19.929878 -2.7614393 0 884300 -2.7616296 -2.7616296 1.6309357 0.50972475 3.125566 1.2575163 -2.7616296 0 884400 -2.7616526 -2.7616526 0.046132328 0.019955283 0.19166193 -0.073220226 -2.7616526 0 884500 -2.7616529 -2.7616529 -0.051867181 -0.09150003 -0.087606932 0.023505417 -2.7616529 0 884600 -2.761653 -2.761653 0.0033958893 0.064605541 -0.002082716 -0.052335157 -2.761653 0 884700 -2.761653 -2.761653 -0.018432944 -0.0078636988 -0.031276823 -0.016158309 -2.761653 0 884800 -2.761653 -2.761653 0.0039551391 0.011821937 9.6908756e-05 -5.342798e-05 -2.761653 0 884900 -2.761653 -2.761653 -9.6772257e-06 1.6939694e-05 -9.467788e-05 4.8706509e-05 -2.761653 0 884953 -2.761653 -2.761653 3.4793671e-05 0.00020289164 -6.1529317e-05 -3.6981314e-05 -2.761653 0 Loop time of 1.63003 on 1 procs for 675 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76143928741 -2.76165301621 -2.76165301621 Force two-norm initial, final = 0.028556 2.99465e-07 Force max component initial, final = 0.0276795 2.816e-07 Final line search alpha, max atom move = 1 2.816e-07 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5456 | 1.5456 | 1.5456 | 0.0 | 94.82 Neigh | 0.0031765 | 0.0031765 | 0.0031765 | 0.0 | 0.19 Comm | 0.019069 | 0.019069 | 0.019069 | 0.0 | 1.17 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.04 Other | | 0.06138 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 884953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884953 -2.763497 -2.763497 -7.3100019 -0.64759381 0.073898746 -21.356311 -2.763497 0 885000 -2.7637423 -2.7637423 -0.21615823 -1.8940816 -0.69233405 1.9379409 -2.7637423 0 885100 -2.7637474 -2.7637474 0.13022896 0.093186583 0.1943367 0.10316359 -2.7637474 0 885200 -2.7637475 -2.7637475 -0.0058557756 -0.001207049 0.025189735 -0.041550013 -2.7637475 0 885300 -2.7637475 -2.7637475 -0.0046175001 -0.0047347085 -0.0028594572 -0.0062583348 -2.7637475 0 885400 -2.7637475 -2.7637475 -0.00030036158 -0.00033446009 -0.00082392411 0.00025729947 -2.7637475 0 885424 -2.7637475 -2.7637475 -5.1346125e-05 1.5654205e-05 -1.4783216e-05 -0.00015490936 -2.7637475 0 Loop time of 1.12043 on 1 procs for 471 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 = -2.76349695318 -2.76374750005 -2.76374750005 Force two-norm initial, final = 0.0306239 2.43857e-07 Force max component initial, final = 0.0296432 2.15025e-07 Final line search alpha, max atom move = 1 2.15025e-07 Iterations, force evaluations = 471 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 94.67 Neigh | 0.0028012 | 0.0028012 | 0.0028012 | 0.0 | 0.25 Comm | 0.013548 | 0.013548 | 0.013548 | 0.0 | 1.21 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.04281 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 885424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885424 -2.7657033 -2.7657033 -7.2572792 -0.8452025 0.4306339 -21.357269 -2.7657033 0 885500 -2.7659551 -2.7659551 -0.058208186 -0.33091715 -0.47329276 0.62958535 -2.7659551 0 885600 -2.7659631 -2.7659631 -0.075678508 0.24821409 0.0013409018 -0.47659051 -2.7659631 0 885700 -2.7659638 -2.7659638 -0.035476133 -0.025103121 -0.0051529653 -0.076172311 -2.7659638 0 885800 -2.7659639 -2.7659639 -0.010749116 -0.0077782371 -0.025767057 0.0012979448 -2.7659639 0 885900 -2.7659639 -2.7659639 0.014414694 0.0021523058 0.014501928 0.026589848 -2.7659639 0 886000 -2.7659639 -2.7659639 0.00033980082 0.00028945592 0.0024634948 -0.0017335482 -2.7659639 0 886100 -2.7659639 -2.7659639 -5.5458538e-05 -7.8598367e-05 -3.5097511e-05 -5.2679737e-05 -2.7659639 0 886114 -2.7659639 -2.7659639 -2.4992115e-05 -5.8149558e-05 -2.6048328e-05 9.2215405e-06 -2.7659639 0 Loop time of 1.63489 on 1 procs for 690 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76570333243 -2.765963921 -2.765963921 Force two-norm initial, final = 0.0306887 8.96579e-08 Force max component initial, final = 0.029626 8.06061e-08 Final line search alpha, max atom move = 1 8.06061e-08 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5341 | 1.5341 | 1.5341 | 0.0 | 93.83 Neigh | 0.019366 | 0.019366 | 0.019366 | 0.0 | 1.18 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 1.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.06145 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886114 -2.7679023 -2.7679023 -7.0881235 -1.4741918 0.65638734 -20.446566 -2.7679023 0 886200 -2.7681352 -2.7681352 -0.5511619 -0.41357579 -0.92430288 -0.31560702 -2.7681352 0 886300 -2.7681413 -2.7681413 0.32450502 0.40494144 0.4443985 0.12417511 -2.7681413 0 886400 -2.7681433 -2.7681433 0.057538887 0.12910316 0.21164599 -0.16813249 -2.7681433 0 886500 -2.7681445 -2.7681445 0.00089671083 -0.092715518 0.023757077 0.071648574 -2.7681445 0 886600 -2.7681446 -2.7681446 0.012440301 0.050239236 -0.0047961041 -0.0081222269 -2.7681446 0 886700 -2.7681446 -2.7681446 -0.00333689 -0.0072262643 -0.0011012984 -0.0016831073 -2.7681446 0 886800 -2.7681446 -2.7681446 0.0022026025 0.0026342393 0.0013854716 0.0025880965 -2.7681446 0 886900 -2.7681446 -2.7681446 -6.4992665e-05 -3.7356604e-05 7.1032646e-05 -0.00022865404 -2.7681446 0 887000 -2.7681446 -2.7681446 -9.2586178e-07 -4.8455217e-05 -0.00017665821 0.00022233584 -2.7681446 0 887091 -2.7681446 -2.7681446 -0.00012975117 -0.00016529086 2.0734328e-05 -0.00024469699 -2.7681446 0 Loop time of 2.27091 on 1 procs for 977 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 = -2.76790227133 -2.76814459031 -2.76814459031 Force two-norm initial, final = 0.029455 4.82634e-07 Force max component initial, final = 0.028346 3.39266e-07 Final line search alpha, max atom move = 1 3.39266e-07 Iterations, force evaluations = 977 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1515 | 2.1515 | 2.1515 | 0.0 | 94.74 Neigh | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.07 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 1.21 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.04 Other | | 0.08915 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 887091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887091 -2.7698701 -2.7698701 -6.2405532 -2.7103295 1.6197723 -17.631103 -2.7698701 0 887100 -2.7700074 -2.7700074 -0.44508431 9.8382582 -8.7247213 -2.4487899 -2.7700074 0 887200 -2.770049 -2.770049 -0.67493487 -0.40305346 -1.1893079 -0.43244322 -2.770049 0 887300 -2.7700509 -2.7700509 -0.017195883 -0.014915651 -0.009269799 -0.027402201 -2.7700509 0 887400 -2.770051 -2.770051 0.013443946 0.014576237 0.0077791539 0.017976446 -2.770051 0 887500 -2.770051 -2.770051 0.0003865462 0.0049382494 -0.010767952 0.0069893411 -2.770051 0 887600 -2.770051 -2.770051 -0.0027976979 -0.0010291754 -0.0071892109 -0.00017470747 -2.770051 0 887700 -2.770051 -2.770051 -0.0019332326 -0.00089669968 -0.0024010351 -0.0025019631 -2.770051 0 887800 -2.770051 -2.770051 -0.0018266726 -0.0081165878 -0.0040816325 0.0067182025 -2.770051 0 887900 -2.770051 -2.770051 -0.0007606089 -0.0008904983 -0.0013144479 -7.6880541e-05 -2.770051 0 888000 -2.770051 -2.770051 -0.001124572 -0.0010398908 -0.00021067906 -0.002123146 -2.770051 0 888100 -2.770051 -2.770051 3.4235671e-05 0.00064729083 0.00020895336 -0.00075353718 -2.770051 0 888130 -2.770051 -2.770051 -0.00030576834 -0.00054683939 -0.00036342008 -7.0455484e-06 -2.770051 0 Loop time of 2.98646 on 1 procs for 1039 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76987013421 -2.77005096285 -2.77005096285 Force two-norm initial, final = 0.0257163 9.85567e-07 Force max component initial, final = 0.0244294 7.5729e-07 Final line search alpha, max atom move = 1 7.5729e-07 Iterations, force evaluations = 1039 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8342 | 2.8342 | 2.8342 | 0.0 | 94.90 Neigh | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.04 Comm | 0.04085 | 0.04085 | 0.04085 | 0.0 | 1.37 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.04 Other | | 0.109 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 888130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888130 -2.7713246 -2.7713246 -4.7546935 -3.6791982 2.5896977 -13.17458 -2.7713246 0 888200 -2.7714148 -2.7714148 0.54425553 0.56586326 0.37491502 0.69198832 -2.7714148 0 888300 -2.7714185 -2.7714185 0.075369549 0.13233663 0.10046682 -0.0066948018 -2.7714185 0 888400 -2.7714188 -2.7714188 -0.028973195 -0.034886911 0.038459688 -0.090492361 -2.7714188 0 888500 -2.7714189 -2.7714189 -0.0251555 -0.026304999 -0.079986993 0.030825491 -2.7714189 0 888600 -2.7714189 -2.7714189 0.00039479758 -0.00054462326 -0.0019139575 0.0036429735 -2.7714189 0 888700 -2.7714189 -2.7714189 0.00017219854 0.00012777538 2.6155258e-05 0.00036266497 -2.7714189 0 888800 -2.7714189 -2.7714189 5.8154287e-06 5.1050064e-06 4.4331991e-06 7.9080806e-06 -2.7714189 0 888837 -2.7714189 -2.7714189 -3.2770012e-08 -3.7357408e-08 -1.7666833e-08 -4.3285794e-08 -2.7714189 0 Loop time of 1.76856 on 1 procs for 707 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77132455461 -2.77141891714 -2.77141891714 Force two-norm initial, final = 0.0198931 2.98319e-09 Force max component initial, final = 0.0182458 5.41416e-10 Final line search alpha, max atom move = 0.5 2.70708e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 93.76 Neigh | 0.0020127 | 0.0020127 | 0.0020127 | 0.0 | 0.11 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 1.10 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.04 Other | | 0.08802 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888837 -2.7720221 -2.7720221 -2.1795926 -4.3841961 3.6520829 -5.8066645 -2.7720221 0 888900 -2.7720414 -2.7720414 0.23282789 0.087784588 0.54059457 0.070104508 -2.7720414 0 889000 -2.7720417 -2.7720417 0.020490017 0.051383886 -0.034519365 0.044605528 -2.7720417 0 889100 -2.7720417 -2.7720417 -0.0053967386 -0.0175517 0.0081562483 -0.0067947643 -2.7720417 0 889200 -2.7720417 -2.7720417 -8.8917222e-05 5.3073346e-05 -0.00015708167 -0.00016274334 -2.7720417 0 889300 -2.7720417 -2.7720417 0.00010288187 7.8848438e-05 2.520923e-05 0.00020458796 -2.7720417 0 889400 -2.7720417 -2.7720417 -1.0514046e-05 -1.4294679e-05 2.0831289e-05 -3.8078748e-05 -2.7720417 0 889500 -2.7720417 -2.7720417 9.8282386e-08 3.720331e-06 -1.0925504e-05 7.5000197e-06 -2.7720417 0 889543 -2.7720417 -2.7720417 4.9487407e-10 2.7703582e-08 -1.4947761e-08 -1.1271199e-08 -2.7720417 0 Loop time of 1.65482 on 1 procs for 706 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77202214415 -2.77204165765 -2.77204165765 Force two-norm initial, final = 0.0114977 4.12934e-09 Force max component initial, final = 0.0080392 8.26644e-10 Final line search alpha, max atom move = 0.5 4.13322e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 94.86 Neigh | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.10 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 1.18 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.06296 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889543 -2.7719105 -2.7719105 0.4228301 -4.6465226 4.5158304 1.3991826 -2.7719105 0 889600 -2.7719129 -2.7719129 0.10471902 0.012769242 0.20449323 0.096894599 -2.7719129 0 889700 -2.7719129 -2.7719129 0.010310897 0.021351088 -0.0018534831 0.011435087 -2.7719129 0 889800 -2.7719129 -2.7719129 0.0056157702 -0.0031411543 0.014207214 0.0057812511 -2.7719129 0 889898 -2.7719129 -2.7719129 -7.9401179e-08 -2.944101e-06 3.3811377e-06 -6.7524025e-07 -2.7719129 0 Loop time of 0.93631 on 1 procs for 355 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77191054032 -2.77191294977 -2.77191294977 Force two-norm initial, final = 0.00919272 7.02305e-08 Force max component initial, final = 0.00643211 1.45352e-08 Final line search alpha, max atom move = 0.5 7.26759e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8949 | 0.8949 | 0.8949 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096354 | 0.0096354 | 0.0096354 | 0.0 | 1.03 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.04 Other | | 0.03136 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 889898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889898 -2.7711845 -2.7711845 2.7289356 -4.005595 4.9342291 7.2581728 -2.7711845 0 889900 -2.7711872 -2.7711872 -0.038810121 1.0558406 -0.0082528986 -1.164018 -2.7711872 0 890000 -2.7712124 -2.7712124 0.02243872 0.011671173 0.043132812 0.012512176 -2.7712124 0 890100 -2.7712124 -2.7712124 -0.015304763 0.013185813 -0.037269228 -0.021830874 -2.7712124 0 890200 -2.7712124 -2.7712124 4.1281245e-05 -8.6916878e-05 -0.000106482 0.00031724261 -2.7712124 0 890251 -2.7712124 -2.7712124 -2.0915742e-05 -4.2420967e-05 -3.6598701e-06 -1.6666389e-05 -2.7712124 0 Loop time of 0.914255 on 1 procs for 353 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77118447321 -2.77121244938 -2.77121244938 Force two-norm initial, final = 0.0136565 7.61497e-08 Force max component initial, final = 0.0100476 5.87466e-08 Final line search alpha, max atom move = 0.5 2.93733e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8722 | 0.8722 | 0.8722 | 0.0 | 95.40 Neigh | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.18 Comm | 0.0095642 | 0.0095642 | 0.0095642 | 0.0 | 1.05 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.04 Other | | 0.03041 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890251 -2.7701424 -2.7701424 3.8079195 -4.0413858 4.8478507 10.617294 -2.7701424 0 890300 -2.7701961 -2.7701961 -0.49855269 -0.73496635 -0.30950697 -0.45118475 -2.7701961 0 890400 -2.7701987 -2.7701987 0.062517892 0.23196981 -0.029046654 -0.015369475 -2.7701987 0 890500 -2.7701988 -2.7701988 -0.012017909 -0.0070298922 -0.039239362 0.010215528 -2.7701988 0 890600 -2.7701988 -2.7701988 0.0028414948 0.0080892675 0.0088284773 -0.0083932604 -2.7701988 0 890700 -2.7701988 -2.7701988 -0.00090865211 -0.0092553324 -0.0039143227 0.010443699 -2.7701988 0 890800 -2.7701988 -2.7701988 -0.0085442208 -0.010000113 -0.0064161577 -0.0092163922 -2.7701988 0 890900 -2.7701988 -2.7701988 5.7665234e-06 0.00016677682 0.00060682815 -0.0007563054 -2.7701988 0 890972 -2.7701988 -2.7701988 -1.9671426e-06 -3.5479969e-06 -8.3765806e-06 6.0231498e-06 -2.7701988 0 Loop time of 1.52904 on 1 procs for 721 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 = -2.77014238756 -2.77019882019 -2.77019882019 Force two-norm initial, final = 0.0175977 4.67349e-08 Force max component initial, final = 0.0147002 1.15989e-08 Final line search alpha, max atom move = 0.5 5.79943e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 94.56 Neigh | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.13 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 1.25 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.05 Other | | 0.06123 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890972 -2.7690181 -2.7690181 4.234929 -3.4350232 4.3873132 11.752497 -2.7690181 0 891000 -2.7690793 -2.7690793 -0.53285331 0.1144917 -1.8515296 0.13847801 -2.7690793 0 891100 -2.7690888 -2.7690888 0.33531328 0.16724885 0.69524791 0.14344309 -2.7690888 0 891200 -2.7690904 -2.7690904 -0.083820457 -0.068607645 -0.1813348 -0.0015189223 -2.7690904 0 891300 -2.7690904 -2.7690904 -0.0065505417 -0.019398823 0.045607396 -0.045860198 -2.7690904 0 891400 -2.7690905 -2.7690905 0.00065239326 -0.014207358 0.021250149 -0.0050856115 -2.7690905 0 891500 -2.7690905 -2.7690905 -0.00053551695 -0.00059714388 -2.9830207e-05 -0.00097957676 -2.7690905 0 891597 -2.7690905 -2.7690905 0.00027246308 -0.00037313307 0.00038917233 0.00080134998 -2.7690905 0 Loop time of 1.3544 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 = -2.76901813455 -2.76909047291 -2.76909047291 Force two-norm initial, final = 0.01858 1.35596e-06 Force max component initial, final = 0.0162757 1.10968e-06 Final line search alpha, max atom move = 1 1.10968e-06 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 94.54 Neigh | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.12 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 1.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.05469 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891597 -2.7679802 -2.7679802 3.8380119 -2.8618808 3.3088765 11.06704 -2.7679802 0 891600 -2.7679868 -2.7679868 3.8087221 2.0626895 0.43650528 8.9269714 -2.7679868 0 891700 -2.7680386 -2.7680386 0.26799252 0.13609554 0.45113704 0.21674497 -2.7680386 0 891800 -2.7680391 -2.7680391 0.070941882 0.10173111 0.070161382 0.040933156 -2.7680391 0 891900 -2.7680391 -2.7680391 0.031743072 0.058698685 0.04724924 -0.01071871 -2.7680391 0 892000 -2.7680392 -2.7680392 0.010890767 0.020091176 0.029080681 -0.016499554 -2.7680392 0 892100 -2.7680392 -2.7680392 0.0018685351 -0.0038217118 -0.0033817071 0.012809024 -2.7680392 0 892200 -2.7680392 -2.7680392 0.00075578178 -0.00086979318 0.00066834354 0.002468795 -2.7680392 0 892300 -2.7680392 -2.7680392 -0.00061387932 0.0054117717 -0.0098310819 0.0025776722 -2.7680392 0 892400 -2.7680392 -2.7680392 0.0012886784 0.001666653 0.0014322183 0.0007671639 -2.7680392 0 892500 -2.7680392 -2.7680392 -1.6364762e-05 6.3354906e-07 -8.8543171e-06 -4.0873517e-05 -2.7680392 0 892543 -2.7680392 -2.7680392 -5.9180922e-05 -2.5861503e-05 -4.1008743e-05 -0.00011067252 -2.7680392 0 Loop time of 2.13999 on 1 procs for 946 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76798020087 -2.76803915987 -2.76803915987 Force two-norm initial, final = 0.0170257 1.72573e-07 Force max component initial, final = 0.0153309 1.53304e-07 Final line search alpha, max atom move = 1 1.53304e-07 Iterations, force evaluations = 946 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0327 | 2.0327 | 2.0327 | 0.0 | 94.98 Neigh | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.08 Comm | 0.024829 | 0.024829 | 0.024829 | 0.0 | 1.16 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.04 Other | | 0.07977 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892543 -2.7670968 -2.7670968 3.255146 -2.4357264 2.7444808 9.4566837 -2.7670968 0 892600 -2.7671384 -2.7671384 -0.21812514 -0.349209 -0.082334996 -0.22283142 -2.7671384 0 892700 -2.7671397 -2.7671397 -0.018152897 -0.035230999 -0.0003387622 -0.018888931 -2.7671397 0 892800 -2.7671397 -2.7671397 0.010394606 0.01165987 -0.0029758964 0.022499843 -2.7671397 0 892900 -2.7671397 -2.7671397 0.00010697344 0.00044395849 0.00031715069 -0.00044018886 -2.7671397 0 893000 -2.7671397 -2.7671397 4.6549745e-05 0.0003118108 0.00031990398 -0.00049206554 -2.7671397 0 893015 -2.7671397 -2.7671397 3.0246406e-05 0.00038494319 0.00034236986 -0.00063657384 -2.7671397 0 Loop time of 0.993772 on 1 procs for 472 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 = -2.76709679872 -2.76713971052 -2.76713971052 Force two-norm initial, final = 0.0145105 1.16892e-06 Force max component initial, final = 0.0131033 8.8201e-07 Final line search alpha, max atom move = 1 8.8201e-07 Iterations, force evaluations = 472 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93945 | 0.93945 | 0.93945 | 0.0 | 94.53 Neigh | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.16 Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 1.27 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.05 Other | | 0.03955 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893015 -2.7664204 -2.7664204 2.6352205 -1.5430626 2.1315376 7.3171864 -2.7664204 0 893100 -2.7664458 -2.7664458 0.12678677 0.26594796 0.098161891 0.016250457 -2.7664458 0 893200 -2.7664462 -2.7664462 0.0091020628 0.027570494 -0.012304018 0.012039713 -2.7664462 0 893300 -2.7664462 -2.7664462 -0.018618131 -0.031813589 -0.0079958358 -0.016044968 -2.7664462 0 893400 -2.7664462 -2.7664462 -0.0041477309 -0.0098502222 -0.0021058799 -0.00048709061 -2.7664462 0 893500 -2.7664462 -2.7664462 -0.004229844 -0.0069798691 -0.0059996702 0.00029000737 -2.7664462 0 893600 -2.7664462 -2.7664462 -0.001374384 -0.0015093684 -0.002681136 6.7352297e-05 -2.7664462 0 893700 -2.7664462 -2.7664462 -0.00069172543 -0.00032909901 -0.0016027292 -0.00014334812 -2.7664462 0 893800 -2.7664462 -2.7664462 0.0010183298 0.0020383664 0.0014630023 -0.00044637941 -2.7664462 0 893900 -2.7664462 -2.7664462 -0.00014973014 -0.00022367783 -0.00020825175 -1.7260826e-05 -2.7664462 0 894000 -2.7664462 -2.7664462 2.3774613e-05 2.7369128e-05 3.1562869e-05 1.2391841e-05 -2.7664462 0 894069 -2.7664462 -2.7664462 2.3058564e-08 6.7797874e-08 1.5829452e-08 -1.4451633e-08 -2.7664462 0 Loop time of 2.36351 on 1 procs for 1054 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 = -2.76642043131 -2.76644617178 -2.76644617178 Force two-norm initial, final = 0.0111269 5.44241e-10 Force max component initial, final = 0.010141 1.53335e-10 Final line search alpha, max atom move = 0.5 7.66675e-11 Iterations, force evaluations = 1054 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2405 | 2.2405 | 2.2405 | 0.0 | 94.80 Neigh | 0.0023491 | 0.0023491 | 0.0023491 | 0.0 | 0.10 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 1.21 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Other | | 0.09084 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894069 -2.7659662 -2.7659662 1.7440949 -0.96559966 1.3731067 4.8247775 -2.7659662 0 894100 -2.7659768 -2.7659768 -0.21341271 -0.18207619 -0.58568946 0.12752751 -2.7659768 0 894200 -2.7659775 -2.7659775 0.010816308 0.015541266 0.03013009 -0.013222432 -2.7659775 0 894300 -2.7659775 -2.7659775 -0.015718186 -0.029842242 -0.014017818 -0.0032944973 -2.7659775 0 894400 -2.7659775 -2.7659775 0.0012847582 0.0014397603 0.00090777334 0.0015067411 -2.7659775 0 894424 -2.7659775 -2.7659775 -3.3168403e-08 1.2125132e-06 -2.7329141e-06 1.4208957e-06 -2.7659775 0 Loop time of 0.733892 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 = -2.76596624235 -2.76597749266 -2.76597749266 Force two-norm initial, final = 0.00730907 1.47038e-07 Force max component initial, final = 0.00668791 3.28447e-08 Final line search alpha, max atom move = 0.5 1.64224e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69407 | 0.69407 | 0.69407 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 1.39 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.04 Other | | 0.02923 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 894424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894424 -2.7657485 -2.7657485 0.98603483 -0.17420105 0.84876639 2.2835391 -2.7657485 0 894500 -2.7657509 -2.7657509 0.070287615 0.012192575 0.07435234 0.12431793 -2.7657509 0 894600 -2.765751 -2.765751 -0.0043148136 -0.030879631 0.054747412 -0.036812221 -2.765751 0 894700 -2.765751 -2.765751 -0.0026035275 0.0031722816 -0.0060251751 -0.004957689 -2.765751 0 894800 -2.765751 -2.765751 -0.00081081435 0.00035795053 -0.0011396322 -0.0016507614 -2.765751 0 894900 -2.765751 -2.765751 -0.00021872714 -0.00021050719 -0.00033328017 -0.00011239408 -2.765751 0 894929 -2.765751 -2.765751 -0.0001286445 -7.6772637e-05 -8.7065821e-05 -0.00022209504 -2.765751 0 Loop time of 1.07581 on 1 procs for 505 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 = -2.76574852501 -2.76575104457 -2.76575104457 Force two-norm initial, final = 0.00348998 3.94233e-07 Force max component initial, final = 0.00316572 3.07898e-07 Final line search alpha, max atom move = 1 3.07898e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013095 | 0.013095 | 0.013095 | 0.0 | 1.22 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.05 Other | | 0.04251 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 894929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894929 -2.7657755 -2.7657755 -0.13311326 0.24111613 -0.23031678 -0.41013912 -2.7657755 0 895000 -2.7657756 -2.7657756 0.023026796 0.030480307 0.026792809 0.011807274 -2.7657756 0 895100 -2.7657756 -2.7657756 -0.0016550549 -0.0018226803 -0.0014949715 -0.001647513 -2.7657756 0 895186 -2.7657756 -2.7657756 2.7791466e-05 3.0165569e-05 4.9187283e-05 4.0215461e-06 -2.7657756 0 Loop time of 0.564147 on 1 procs for 257 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 = -2.7657755284 -2.76577562123 -2.76577562123 Force two-norm initial, final = 0.000750888 8.93657e-08 Force max component initial, final = 0.000568624 6.81939e-08 Final line search alpha, max atom move = 1 6.81939e-08 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53501 | 0.53501 | 0.53501 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068161 | 0.0068161 | 0.0068161 | 0.0 | 1.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.04 Other | | 0.02204 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 895186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895186 -2.7660504 -2.7660504 -1.2307018 0.36360622 -1.0231669 -3.0325446 -2.7660504 0 895200 -2.7660544 -2.7660544 0.53627522 0.52161884 0.51668025 0.57052656 -2.7660544 0 895300 -2.7660551 -2.7660551 -0.009720635 -0.031115125 0.01761221 -0.01565899 -2.7660551 0 895400 -2.7660551 -2.7660551 0.0026854942 -0.002123826 0.00013932819 0.01004098 -2.7660551 0 895500 -2.7660551 -2.7660551 -0.00051246206 0.0019952162 -0.0027711987 -0.00076140364 -2.7660551 0 895600 -2.7660551 -2.7660551 -8.4597704e-06 -1.6537018e-05 6.8402621e-06 -1.5682555e-05 -2.7660551 0 895700 -2.7660551 -2.7660551 -7.087047e-08 -4.8680606e-07 -2.6545621e-07 5.3965086e-07 -2.7660551 0 895800 -2.7660551 -2.7660551 -2.360115e-10 9.5234395e-10 -1.4789727e-09 -1.8140575e-10 -2.7660551 0 895805 -2.7660551 -2.7660551 1.4133026e-10 9.2821682e-10 6.9339118e-10 -1.1976172e-09 -2.7660551 0 Loop time of 1.32438 on 1 procs for 619 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 = -2.76605038636 -2.76605509742 -2.76605509742 Force two-norm initial, final = 0.00460993 2.60726e-12 Force max component initial, final = 0.00420433 1.66038e-12 Final line search alpha, max atom move = 1 1.66038e-12 Iterations, force evaluations = 619 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2525 | 1.2525 | 1.2525 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017293 | 0.017293 | 0.017293 | 0.0 | 1.31 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.0538 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 895805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895805 -2.7665557 -2.7665557 -1.904436 1.1165766 -1.4850539 -5.3448306 -2.7665557 0 895900 -2.7665706 -2.7665706 0.013933402 0.018557782 0.0010595891 0.022182834 -2.7665706 0 896000 -2.7665706 -2.7665706 -0.00034049724 5.9147179e-06 -0.0027141625 0.0016867561 -2.7665706 0 896100 -2.7665706 -2.7665706 -6.1475328e-05 -0.00012853475 -3.8318345e-05 -1.7572885e-05 -2.7665706 0 896161 -2.7665706 -2.7665706 1.3320097e-08 -3.2799243e-08 3.4757726e-08 3.800181e-08 -2.7665706 0 Loop time of 0.725595 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 = -2.76655568692 -2.76657060909 -2.76657060909 Force two-norm initial, final = 0.00810059 1.00551e-09 Force max component initial, final = 0.00740945 1.92552e-10 Final line search alpha, max atom move = 0.5 9.62759e-11 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68587 | 0.68587 | 0.68587 | 0.0 | 94.53 Neigh | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.11 Comm | 0.0092711 | 0.0092711 | 0.0092711 | 0.0 | 1.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.05 Other | | 0.02924 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 896161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896161 -2.7672758 -2.7672758 -2.4891579 1.9206205 -1.9818494 -7.4062447 -2.7672758 0 896200 -2.767302 -2.767302 0.29636992 -0.12689505 -0.35760462 1.3736094 -2.767302 0 896300 -2.7673046 -2.7673046 -0.1380494 -0.061769773 -0.074884512 -0.27749392 -2.7673046 0 896400 -2.767305 -2.767305 0.052267322 0.025260473 0.04630568 0.085235813 -2.767305 0 896500 -2.767305 -2.767305 -0.018759926 -0.0040927983 -0.021575972 -0.030611006 -2.767305 0 896600 -2.767305 -2.767305 0.0016401838 0.0094820269 0.0089710559 -0.013532531 -2.767305 0 896700 -2.767305 -2.767305 0.01076982 0.0098685096 0.0091089243 0.013332025 -2.767305 0 896800 -2.767305 -2.767305 -0.00026050275 -0.0012206255 -0.00090206444 0.0013411817 -2.767305 0 896803 -2.767305 -2.767305 -0.00055720114 -0.00051826988 -0.00053710811 -0.00061622543 -2.767305 0 Loop time of 1.58006 on 1 procs for 642 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76727576708 -2.7673050442 -2.7673050442 Force two-norm initial, final = 0.0113105 1.39428e-06 Force max component initial, final = 0.0102658 8.54178e-07 Final line search alpha, max atom move = 1 8.54178e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 94.37 Neigh | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 1.08 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.04 Other | | 0.07012 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 896803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896803 -2.7681922 -2.7681922 -2.7691302 2.6563917 -2.3030143 -8.660768 -2.7681922 0 896900 -2.7682349 -2.7682349 -0.47093493 -0.68186703 -0.44860252 -0.28233524 -2.7682349 0 897000 -2.7682353 -2.7682353 -0.019587076 -0.046077947 -0.0015648513 -0.01111843 -2.7682353 0 897100 -2.7682353 -2.7682353 0.00063353644 -0.0034504346 0.0034494487 0.0019015953 -2.7682353 0 897200 -2.7682353 -2.7682353 -0.0015034407 -0.00079669078 -0.0017371067 -0.0019765246 -2.7682353 0 897300 -2.7682353 -2.7682353 -0.00044718424 -0.00079165928 -0.0005167778 -3.311566e-05 -2.7682353 0 897397 -2.7682353 -2.7682353 4.4350451e-05 -0.00014611505 2.5147017e-05 0.00025401938 -2.7682353 0 Loop time of 1.77096 on 1 procs for 594 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76819217228 -2.76823529822 -2.76823529822 Force two-norm initial, final = 0.0134028 4.84137e-07 Force max component initial, final = 0.0120025 3.52052e-07 Final line search alpha, max atom move = 1 3.52052e-07 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.687 | 1.687 | 1.687 | 0.0 | 95.26 Neigh | 0.0020077 | 0.0020077 | 0.0020077 | 0.0 | 0.11 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 1.05 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.04 Other | | 0.06256 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897397 -2.7692387 -2.7692387 -4.0421303 2.0740301 -3.4456324 -10.754789 -2.7692387 0 897400 -2.7692452 -2.7692452 2.9468733 -4.4210074 5.4297511 7.8318762 -2.7692452 0 897500 -2.7692986 -2.7692986 -0.43645852 0.06764044 -0.56719672 -0.80981928 -2.7692986 0 897600 -2.7693 -2.7693 0.082810981 0.074104186 0.13301872 0.041310035 -2.7693 0 897700 -2.7693001 -2.7693001 -0.0028045794 -0.024282122 -0.002864674 0.018733058 -2.7693001 0 897800 -2.7693001 -2.7693001 -0.0033697557 0.0079465589 -0.0099715606 -0.0080842654 -2.7693001 0 897900 -2.7693001 -2.7693001 0.00020728546 0.00020734778 7.1290466e-05 0.00034321814 -2.7693001 0 898000 -2.7693001 -2.7693001 -7.3948845e-05 5.5354536e-05 -6.3662914e-05 -0.00021353816 -2.7693001 0 898100 -2.7693001 -2.7693001 5.0109771e-07 -8.1899742e-08 -2.0216805e-07 1.7873609e-06 -2.7693001 0 898200 -2.7693001 -2.7693001 -3.9085199e-07 -1.1240195e-06 -4.3937791e-07 3.9084143e-07 -2.7693001 0 898233 -2.7693001 -2.7693001 4.0737378e-08 7.6632682e-07 1.0258504e-07 -7.4669972e-07 -2.7693001 0 Loop time of 2.092 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76923868025 -2.76930008253 -2.76930008253 Force two-norm initial, final = 0.0164009 1.57306e-09 Force max component initial, final = 0.0149014 1.06139e-09 Final line search alpha, max atom move = 1 1.06139e-09 Iterations, force evaluations = 836 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 94.63 Neigh | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.09 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 1.21 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.08407 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898233 -2.7703241 -2.7703241 -4.0663159 3.06544 -4.4361955 -10.828192 -2.7703241 0 898300 -2.7703835 -2.7703835 0.83337763 1.5112575 0.32931394 0.65956149 -2.7703835 0 898400 -2.7703873 -2.7703873 0.095249346 0.034874652 0.19871766 0.05215573 -2.7703873 0 898500 -2.7703874 -2.7703874 -0.02038702 -0.011452442 -0.03897198 -0.010736638 -2.7703874 0 898600 -2.7703875 -2.7703875 0.011225598 0.0089173211 0.018915665 0.0058438071 -2.7703875 0 898700 -2.7703875 -2.7703875 -0.022545946 -0.026189093 -0.023947222 -0.017501524 -2.7703875 0 898800 -2.7703875 -2.7703875 0.011390248 0.018326846 0.0040106311 0.011833266 -2.7703875 0 898900 -2.7703875 -2.7703875 -0.00097213014 -0.0011079387 2.9425302e-05 -0.001837877 -2.7703875 0 898947 -2.7703875 -2.7703875 -3.5303443e-05 -8.3827975e-06 -0.00012070923 2.3181698e-05 -2.7703875 0 Loop time of 1.90253 on 1 procs for 714 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77032413923 -2.77038746334 -2.77038746334 Force two-norm initial, final = 0.0172365 2.13837e-07 Force max component initial, final = 0.0149989 1.67177e-07 Final line search alpha, max atom move = 1 1.67177e-07 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8191 | 1.8191 | 1.8191 | 0.0 | 95.61 Neigh | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.11 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 1.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.04 Other | | 0.06127 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898947 -2.7712704 -2.7712704 -3.3297395 3.3230704 -4.4137767 -8.8985123 -2.7712704 0 899000 -2.7713142 -2.7713142 0.04679892 0.076812775 -0.14232374 0.20590773 -2.7713142 0 899100 -2.7713156 -2.7713156 -0.0032622045 0.0032831544 -0.0020650525 -0.011004715 -2.7713156 0 899200 -2.7713156 -2.7713156 -1.276997e-06 -1.1500175e-05 5.8311543e-05 -5.0642359e-05 -2.7713156 0 899238 -2.7713156 -2.7713156 -7.2994095e-06 -1.1579032e-05 1.4751676e-05 -2.5070872e-05 -2.7713156 0 Loop time of 0.613117 on 1 procs for 291 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 = -2.77127039412 -2.77131556809 -2.77131556809 Force two-norm initial, final = 0.0149117 5.63851e-08 Force max component initial, final = 0.0123226 3.47196e-08 Final line search alpha, max atom move = 0.5 1.73598e-08 Iterations, force evaluations = 291 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57819 | 0.57819 | 0.57819 | 0.0 | 94.30 Neigh | 0.002388 | 0.002388 | 0.002388 | 0.0 | 0.39 Comm | 0.0078771 | 0.0078771 | 0.0078771 | 0.0 | 1.28 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.04 Other | | 0.02435 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 899238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899238 -2.7718289 -2.7718289 -1.7893949 4.285157 -4.5320078 -5.121334 -2.7718289 0 899300 -2.7718443 -2.7718443 -0.54627069 -0.48423623 -0.48385004 -0.67072581 -2.7718443 0 899400 -2.7718448 -2.7718448 -0.073209638 -0.12883838 -0.10514493 0.014354394 -2.7718448 0 899500 -2.7718448 -2.7718448 -0.00022642435 -0.0076108627 -0.0064109117 0.013342501 -2.7718448 0 899600 -2.7718448 -2.7718448 0.0026610998 0.0069585735 0.0030578838 -0.0020331579 -2.7718448 0 899700 -2.7718448 -2.7718448 -0.0010395724 -0.00040956146 -0.0016636351 -0.0010455205 -2.7718448 0 899800 -2.7718448 -2.7718448 -0.00016141072 0.00024379398 -0.00041009345 -0.00031793269 -2.7718448 0 899900 -2.7718448 -2.7718448 -0.0005397056 -0.0012164704 0.00044428396 -0.00084693037 -2.7718448 0 900000 -2.7718448 -2.7718448 1.1316893e-05 2.8367714e-05 -9.3605665e-06 1.494353e-05 -2.7718448 0 900045 -2.7718448 -2.7718448 -3.5071182e-05 -6.9067846e-05 -6.278995e-05 2.6644251e-05 -2.7718448 0 Loop time of 1.66225 on 1 procs for 807 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 = -2.77182893896 -2.77184480775 -2.77184480775 Force two-norm initial, final = 0.0113522 1.35441e-07 Force max component initial, final = 0.0070904 9.55899e-08 Final line search alpha, max atom move = 1 9.55899e-08 Iterations, force evaluations = 807 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5722 | 1.5722 | 1.5722 | 0.0 | 94.58 Neigh | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.11 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 1.26 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.0664 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900045 -2.7717258 -2.7717258 0.46313527 4.6094922 -4.2574511 1.0373647 -2.7717258 0 900100 -2.7717276 -2.7717276 0.029319074 -0.0053308967 0.14836516 -0.055077036 -2.7717276 0 900200 -2.7717276 -2.7717276 0.00073155669 0.0011605614 0.0017496673 -0.00071555863 -2.7717276 0 900300 -2.7717276 -2.7717276 0.00019079415 0.00029713542 5.8407963e-05 0.00021683906 -2.7717276 0 900325 -2.7717276 -2.7717276 0.00013345389 0.00013404084 0.00013071767 0.00013560317 -2.7717276 0 Loop time of 0.564117 on 1 procs for 280 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 = -2.77172581132 -2.77172760543 -2.77172760543 Force two-norm initial, final = 0.00881355 3.21539e-07 Force max component initial, final = 0.00638102 1.87719e-07 Final line search alpha, max atom move = 1 1.87719e-07 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53336 | 0.53336 | 0.53336 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072763 | 0.0072763 | 0.0072763 | 0.0 | 1.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.05 Other | | 0.02316 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900325 -2.7708005 -2.7708005 3.6729152 4.702549 -3.1304464 9.446643 -2.7708005 0 900400 -2.770843 -2.770843 -0.10837129 0.10649015 -0.2054571 -0.22614692 -2.770843 0 900500 -2.7708441 -2.7708441 0.058740906 0.083506672 0.064117186 0.02859886 -2.7708441 0 900600 -2.7708442 -2.7708442 5.8451958e-05 -0.012722583 0.00081709602 0.012080843 -2.7708442 0 900700 -2.7708442 -2.7708442 -0.014401522 -0.016818609 -0.012004621 -0.014381337 -2.7708442 0 900800 -2.7708442 -2.7708442 0.003634948 0.0049780608 -0.00032046658 0.0062472497 -2.7708442 0 900900 -2.7708442 -2.7708442 -0.00053201384 0.00052348767 0.00032015628 -0.0024396855 -2.7708442 0 901000 -2.7708442 -2.7708442 -0.00014721092 -0.00070901364 -3.6379834e-05 0.00030376072 -2.7708442 0 901031 -2.7708442 -2.7708442 -4.8813763e-07 -1.9586791e-07 -6.0794761e-07 -6.6059736e-07 -2.7708442 0 Loop time of 2.3333 on 1 procs for 706 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7708005497 -2.7708441707 -2.7708441707 Force two-norm initial, final = 0.0156502 3.62487e-08 Force max component initial, final = 0.0130776 6.9536e-09 Final line search alpha, max atom move = 0.5 3.4768e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1993 | 2.1993 | 2.1993 | 0.0 | 94.26 Neigh | 0.0023391 | 0.0023391 | 0.0023391 | 0.0 | 0.10 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 0.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.03 Other | | 0.1112 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901031 -2.7691468 -2.7691468 6.0678118 4.0903565 -2.7698807 16.88296 -2.7691468 0 901100 -2.7692799 -2.7692799 -0.25059479 0.28570451 -1.0704235 0.032934593 -2.7692799 0 901200 -2.7692857 -2.7692857 0.3695171 0.17796404 0.21801483 0.71257243 -2.7692857 0 901300 -2.7692865 -2.7692865 0.056110799 0.062523504 0.11347814 -0.0076692517 -2.7692865 0 901400 -2.7692865 -2.7692865 0.0042080948 0.020764162 0.0036153739 -0.011755251 -2.7692865 0 901500 -2.7692865 -2.7692865 0.011512823 -0.014963821 0.056052637 -0.0065503463 -2.7692865 0 901600 -2.7692865 -2.7692865 -0.0050535915 -0.0054814295 -0.0060328011 -0.0036465438 -2.7692865 0 901700 -2.7692865 -2.7692865 0.00058055287 0.0040618696 -0.00037086871 -0.0019493423 -2.7692865 0 901800 -2.7692865 -2.7692865 0.00047880723 -0.0008360482 -0.0014018863 0.0036743562 -2.7692865 0 901900 -2.7692865 -2.7692865 1.812388e-05 -0.0003905663 0.00010572594 0.000339212 -2.7692865 0 902000 -2.7692865 -2.7692865 -2.1867334e-05 -0.00011812888 3.5498687e-05 1.7028187e-05 -2.7692865 0 902087 -2.7692865 -2.7692865 -8.2644206e-07 4.2734107e-06 -2.988773e-06 -3.7639638e-06 -2.7692865 0 Loop time of 2.47816 on 1 procs for 1056 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76914683451 -2.76928654014 -2.76928654014 Force two-norm initial, final = 0.0252345 9.78427e-09 Force max component initial, final = 0.0233773 5.91937e-09 Final line search alpha, max atom move = 0.5 2.95969e-09 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3364 | 2.3364 | 2.3364 | 0.0 | 94.28 Neigh | 0.00299 | 0.00299 | 0.00299 | 0.0 | 0.12 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 1.20 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.04 Other | | 0.1078 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 902087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902087 -2.7670574 -2.7670574 7.6723715 2.4707263 -1.8220952 22.368483 -2.7670574 0 902100 -2.7672495 -2.7672495 6.2691448 3.4249109 9.4424729 5.9400505 -2.7672495 0 902200 -2.7672883 -2.7672883 0.0044728269 0.38696545 -0.27089113 -0.10265584 -2.7672883 0 902300 -2.7672884 -2.7672884 0.031062601 0.04375703 0.035257382 0.014173393 -2.7672884 0 902400 -2.7672884 -2.7672884 0.00031017227 0.00032219641 0.00034192013 0.00026640026 -2.7672884 0 902500 -2.7672884 -2.7672884 -0.00022642937 0.00010270786 -0.00025493798 -0.00052705797 -2.7672884 0 902596 -2.7672884 -2.7672884 -4.1962904e-07 -1.8850513e-06 -3.6449671e-07 9.9066088e-07 -2.7672884 0 Loop time of 1.28259 on 1 procs for 509 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76705737406 -2.76728844833 -2.76728844833 Force two-norm initial, final = 0.0324861 3.51351e-09 Force max component initial, final = 0.0309849 2.61261e-09 Final line search alpha, max atom move = 1 2.61261e-09 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 95.15 Neigh | 0.0030982 | 0.0030982 | 0.0030982 | 0.0 | 0.24 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 1.09 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.04 Other | | 0.04451 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 902596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902596 -2.7648152 -2.7648152 8.9914591 1.5138101 -0.69548031 26.156047 -2.7648152 0 902600 -2.764895 -2.764895 -17.374958 -30.398231 -32.319703 10.593059 -2.764895 0 902700 -2.7651071 -2.7651071 -0.84231097 -0.75825307 -0.757373 -1.0113068 -2.7651071 0 902800 -2.765109 -2.765109 0.074957596 0.20583077 0.37995801 -0.36091599 -2.765109 0 902900 -2.7651102 -2.7651102 0.050129921 -0.040157619 -0.019195761 0.20974314 -2.7651102 0 903000 -2.7651108 -2.7651108 -0.078859589 -0.13192321 -0.025886144 -0.078769416 -2.7651108 0 903100 -2.7651109 -2.7651109 -0.0051264223 -0.0080823248 -0.0027971642 -0.0044997779 -2.7651109 0 903200 -2.7651109 -2.7651109 -0.00088858251 -0.0015947868 -0.0041176919 0.0030467312 -2.7651109 0 903300 -2.7651109 -2.7651109 -1.3155879e-05 -0.0032496673 9.3437229e-05 0.0031167625 -2.7651109 0 903368 -2.7651109 -2.7651109 -0.00035525035 -2.3938429e-05 -0.00013288224 -0.00090893037 -2.7651109 0 Loop time of 1.80001 on 1 procs for 772 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 = -2.76481524597 -2.76511093264 -2.76511093264 Force two-norm initial, final = 0.0376632 1.2954e-06 Force max component initial, final = 0.0362484 1.25953e-06 Final line search alpha, max atom move = 1 1.25953e-06 Iterations, force evaluations = 772 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7055 | 1.7055 | 1.7055 | 0.0 | 94.75 Neigh | 0.0031822 | 0.0031822 | 0.0031822 | 0.0 | 0.18 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 1.19 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.06892 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 903368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903368 -2.7626525 -2.7626525 9.2207581 1.1509437 -0.40047132 26.911802 -2.7626525 0 903400 -2.7629413 -2.7629413 0.64678325 0.37743857 0.1234069 1.4395043 -2.7629413 0 903500 -2.7629565 -2.7629565 0.052448367 0.13797358 0.11956951 -0.10019799 -2.7629565 0 903600 -2.7629566 -2.7629566 0.012891869 0.049833826 0.061203733 -0.072361952 -2.7629566 0 903700 -2.7629567 -2.7629567 0.00053723125 0.024565012 0.031639748 -0.054593066 -2.7629567 0 903800 -2.7629567 -2.7629567 -0.00011536252 -0.00028258981 -0.00018865229 0.00012515454 -2.7629567 0 903900 -2.7629567 -2.7629567 -2.1365858e-05 0.00032913792 -5.9599993e-05 -0.0003336355 -2.7629567 0 903966 -2.7629567 -2.7629567 -6.7477108e-06 -1.4412139e-05 2.6518619e-05 -3.2349613e-05 -2.7629567 0 Loop time of 2.03078 on 1 procs for 598 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76265245107 -2.76295667663 -2.76295667663 Force two-norm initial, final = 0.0386916 6.69946e-08 Force max component initial, final = 0.0373168 4.48546e-08 Final line search alpha, max atom move = 1 4.48546e-08 Iterations, force evaluations = 598 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9357 | 1.9357 | 1.9357 | 0.0 | 95.32 Neigh | 0.0045431 | 0.0045431 | 0.0045431 | 0.0 | 0.22 Comm | 0.029887 | 0.029887 | 0.029887 | 0.0 | 1.47 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.03 Other | | 0.05997 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 903966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903966 -2.7606834 -2.7606834 9.0230347 0.56922733 0.23615814 26.263718 -2.7606834 0 904000 -2.7609539 -2.7609539 1.7401442 1.8847389 0.032148127 3.3035457 -2.7609539 0 904100 -2.7609641 -2.7609641 -0.056928933 -0.011147038 -0.044223064 -0.1154167 -2.7609641 0 904200 -2.7609642 -2.7609642 0.029922547 0.049664929 0.019630252 0.020472459 -2.7609642 0 904300 -2.7609642 -2.7609642 -0.01284289 0.0084799374 -0.020715687 -0.026292919 -2.7609642 0 904400 -2.7609642 -2.7609642 0.00010261874 0.00010380287 0.00010487969 9.9173659e-05 -2.7609642 0 904500 -2.7609642 -2.7609642 -9.4184768e-07 5.548191e-07 8.881413e-07 -4.2685034e-06 -2.7609642 0 904600 -2.7609642 -2.7609642 -9.0821162e-09 -1.3909138e-08 -1.3371136e-08 3.3924631e-11 -2.7609642 0 904618 -2.7609642 -2.7609642 -2.5314871e-08 -5.004594e-08 -5.1844901e-08 2.5946228e-08 -2.7609642 0 Loop time of 1.67468 on 1 procs for 652 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7606834343 -2.76096419745 -2.76096419745 Force two-norm initial, final = 0.0376784 1.06635e-10 Force max component initial, final = 0.0364401 7.19729e-11 Final line search alpha, max atom move = 1 7.19729e-11 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5719 | 1.5719 | 1.5719 | 0.0 | 93.86 Neigh | 0.0031841 | 0.0031841 | 0.0031841 | 0.0 | 0.19 Comm | 0.030718 | 0.030718 | 0.030718 | 0.0 | 1.83 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.04 Other | | 0.06814 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 904618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904618 -2.7589716 -2.7589716 7.4106173 -1.0080308 -0.069848999 23.309732 -2.7589716 0 904700 -2.7591857 -2.7591857 -0.40184435 -0.15364054 0.036970973 -1.0888635 -2.7591857 0 904800 -2.7591942 -2.7591942 -0.18948255 0.10113138 -0.52072594 -0.14885308 -2.7591942 0 904900 -2.7591957 -2.7591957 -0.13553277 -0.19195585 -0.32778089 0.11313843 -2.7591957 0 905000 -2.7591964 -2.7591964 -0.059205313 -0.065805109 -0.16322198 0.051411153 -2.7591964 0 905100 -2.7591964 -2.7591964 -6.7982843e-05 -0.0027151677 -0.002335383 0.0048466021 -2.7591964 0 905200 -2.7591964 -2.7591964 6.7049472e-05 6.9020618e-05 6.8826052e-05 6.3301745e-05 -2.7591964 0 905300 -2.7591964 -2.7591964 3.6957527e-06 8.2990747e-06 3.3750646e-06 -5.8688116e-07 -2.7591964 0 905335 -2.7591964 -2.7591964 2.2344429e-07 6.2571419e-07 -2.7505793e-07 3.1967661e-07 -2.7591964 0 Loop time of 1.98224 on 1 procs for 717 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75897162292 -2.75919642453 -2.75919642453 Force two-norm initial, final = 0.0334787 1.12492e-09 Force max component initial, final = 0.0323615 8.69242e-10 Final line search alpha, max atom move = 0.5 4.34621e-10 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8924 | 1.8924 | 1.8924 | 0.0 | 95.47 Neigh | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.10 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 1.03 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.04 Other | | 0.06654 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 905335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905335 -2.7595355 -2.7595355 -1.309725 -0.30479912 0.45040877 -4.0747846 -2.7595355 0 905400 -2.7595435 -2.7595435 0.07224133 0.04537043 0.07291152 0.09844204 -2.7595435 0 905500 -2.7595436 -2.7595436 -0.013653679 -0.01268325 -0.024460805 -0.0038169832 -2.7595436 0 905600 -2.7595436 -2.7595436 0.0019129189 0.0052827847 0.0032049286 -0.0027489564 -2.7595436 0 905700 -2.7595436 -2.7595436 5.1926257e-05 6.2970888e-05 2.1692617e-05 7.1115265e-05 -2.7595436 0 905711 -2.7595436 -2.7595436 1.43643e-06 -4.0587583e-06 -2.3642761e-06 1.0732324e-05 -2.7595436 0 Loop time of 0.957824 on 1 procs for 376 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75953551498 -2.75954360815 -2.75954360815 Force two-norm initial, final = 0.00589368 2.19139e-08 Force max component initial, final = 0.00566014 1.4908e-08 Final line search alpha, max atom move = 1 1.4908e-08 Iterations, force evaluations = 376 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91153 | 0.91153 | 0.91153 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 1.11 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.04 Other | | 0.0352 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 905711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905711 -2.757833 -2.757833 6.5871774 -0.98439026 0.2097125 20.53621 -2.757833 0 905800 -2.7580036 -2.7580036 0.23315346 0.82497755 0.031336213 -0.15685338 -2.7580036 0 905900 -2.7580082 -2.7580082 0.16452624 0.17899477 -0.010311967 0.32489591 -2.7580082 0 906000 -2.7580083 -2.7580083 0.082607469 0.049117575 0.093944692 0.10476014 -2.7580083 0 906100 -2.7580083 -2.7580083 -0.069953158 -0.075876909 -0.068006434 -0.065976131 -2.7580083 0 906200 -2.7580084 -2.7580084 -0.00018432641 -0.0040352395 0.0056323609 -0.0021501007 -2.7580084 0 906300 -2.7580084 -2.7580084 0.0010247407 0.0022099726 0.00011320066 0.00075104888 -2.7580084 0 906345 -2.7580084 -2.7580084 -9.5094874e-06 -1.2053492e-05 -2.3366318e-06 -1.4138339e-05 -2.7580084 0 Loop time of 2.39065 on 1 procs for 634 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75783301237 -2.75800835967 -2.75800835967 Force two-norm initial, final = 0.0294932 5.76329e-08 Force max component initial, final = 0.028523 1.96366e-08 Final line search alpha, max atom move = 0.5 9.81832e-09 Iterations, force evaluations = 634 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2959 | 2.2959 | 2.2959 | 0.0 | 96.04 Neigh | 0.0027931 | 0.0027931 | 0.0027931 | 0.0 | 0.12 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.03 Other | | 0.07326 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 906345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906345 -2.7565769 -2.7565769 5.2361224 -1.4062473 0.0079646129 17.10665 -2.7565769 0 906400 -2.7567022 -2.7567022 0.3501612 0.62009621 0.35363188 0.076755518 -2.7567022 0 906500 -2.7567044 -2.7567044 -0.030186603 -0.00272328 -0.13296288 0.045126353 -2.7567044 0 906600 -2.7567044 -2.7567044 -0.0020922232 -0.0010336076 -0.014096065 0.008853003 -2.7567044 0 906700 -2.7567044 -2.7567044 7.5025311e-05 -8.396156e-05 0.00012946193 0.00017957556 -2.7567044 0 906800 -2.7567044 -2.7567044 0.00029630029 0.00024116656 0.00011353138 0.00053420294 -2.7567044 0 906852 -2.7567044 -2.7567044 0.00013562443 0.00012385003 8.7868314e-05 0.00019515495 -2.7567044 0 Loop time of 1.13081 on 1 procs for 507 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 = -2.75657685588 -2.75670437101 -2.75670437101 Force two-norm initial, final = 0.024645 3.44665e-07 Force max component initial, final = 0.0237713 2.71185e-07 Final line search alpha, max atom move = 1 2.71185e-07 Iterations, force evaluations = 507 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 94.40 Neigh | 0.0031211 | 0.0031211 | 0.0031211 | 0.0 | 0.28 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 1.25 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.04547 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 906852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906852 -2.755547 -2.755547 4.2390612 -1.3706008 -0.01543607 14.10322 -2.755547 0 906900 -2.7556301 -2.7556301 0.2066581 0.17311244 0.18600195 0.26085992 -2.7556301 0 907000 -2.755634 -2.755634 -0.0022257371 -0.012320291 -0.016142876 0.021785956 -2.755634 0 907100 -2.7556341 -2.7556341 -0.0052214624 -0.0059209885 -0.007105231 -0.0026381678 -2.7556341 0 907200 -2.7556341 -2.7556341 -7.2509944e-05 -1.7572149e-05 -4.392957e-05 -0.00015602811 -2.7556341 0 907230 -2.7556341 -2.7556341 -1.6017407e-05 -2.435888e-05 -1.8911879e-05 -4.7814617e-06 -2.7556341 0 Loop time of 0.889371 on 1 procs for 378 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 = -2.75554697943 -2.7556340779 -2.7556340779 Force two-norm initial, final = 0.0203457 5.4599e-08 Force max component initial, final = 0.0196062 3.38768e-08 Final line search alpha, max atom move = 0.5 1.69384e-08 Iterations, force evaluations = 378 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83249 | 0.83249 | 0.83249 | 0.0 | 93.60 Neigh | 0.0027514 | 0.0027514 | 0.0027514 | 0.0 | 0.31 Comm | 0.010842 | 0.010842 | 0.010842 | 0.0 | 1.22 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.04 Other | | 0.04283 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 907230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907230 -2.7547256 -2.7547256 3.6499165 -0.93677564 0.16569089 11.720834 -2.7547256 0 907300 -2.754783 -2.754783 -0.066234819 -0.13487051 -0.17038737 0.10655342 -2.754783 0 907400 -2.7547843 -2.7547843 0.012792619 0.029321932 0.01517314 -0.0061172158 -2.7547843 0 907500 -2.7547843 -2.7547843 -0.0048860575 -0.0061534958 -0.014132945 0.0056282679 -2.7547843 0 907600 -2.7547843 -2.7547843 -0.001302534 0.0082048334 -0.0087504679 -0.0033619676 -2.7547843 0 907700 -2.7547843 -2.7547843 3.1143664e-05 4.2047578e-05 -0.00016878995 0.00022017337 -2.7547843 0 907800 -2.7547843 -2.7547843 -2.5927285e-06 -3.1669152e-05 3.9874999e-05 -1.5984033e-05 -2.7547843 0 907847 -2.7547843 -2.7547843 -3.5083148e-07 -1.7287927e-07 -8.4127096e-07 -3.834421e-08 -2.7547843 0 Loop time of 1.40462 on 1 procs for 617 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 = -2.7547256005 -2.75478434181 -2.75478434181 Force two-norm initial, final = 0.0168553 1.2125e-09 Force max component initial, final = 0.0162999 1.17025e-09 Final line search alpha, max atom move = 1 1.17025e-09 Iterations, force evaluations = 617 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 94.63 Neigh | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.12 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 1.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.05 Other | | 0.05593 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907847 -2.7541094 -2.7541094 2.7397865 -0.75659264 0.12669886 8.8492532 -2.7541094 0 907900 -2.7541426 -2.7541426 0.22785271 0.5722271 -0.0527441 0.16407514 -2.7541426 0 908000 -2.7541433 -2.7541433 0.019708859 0.015508273 -0.0038633248 0.04748163 -2.7541433 0 908100 -2.7541433 -2.7541433 -0.0010496226 -0.0024344666 -0.0013165715 0.00060217018 -2.7541433 0 908200 -2.7541433 -2.7541433 8.7872535e-06 3.2356603e-05 -4.0137956e-06 -1.9810473e-06 -2.7541433 0 908204 -2.7541433 -2.7541433 9.7924943e-06 -6.4062193e-06 1.8984605e-05 1.6799097e-05 -2.7541433 0 Loop time of 0.789342 on 1 procs for 357 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 = -2.75410936676 -2.75414333717 -2.75414333717 Force two-norm initial, final = 0.0127298 4.13135e-08 Force max component initial, final = 0.0123101 2.64149e-08 Final line search alpha, max atom move = 0.5 1.32074e-08 Iterations, force evaluations = 357 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7474 | 0.7474 | 0.7474 | 0.0 | 94.69 Neigh | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.21 Comm | 0.0095601 | 0.0095601 | 0.0095601 | 0.0 | 1.21 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.04 Other | | 0.03034 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908204 -2.7536856 -2.7536856 1.8737261 -0.53990174 0.084528728 6.0765514 -2.7536856 0 908300 -2.7537019 -2.7537019 -0.033732288 -0.028863821 -0.054331771 -0.018001272 -2.7537019 0 908400 -2.7537019 -2.7537019 0.0087350228 0.010925551 0.027632658 -0.012353141 -2.7537019 0 908500 -2.7537019 -2.7537019 0.002479128 -0.0021424733 -0.0033079302 0.012887787 -2.7537019 0 908559 -2.7537019 -2.7537019 -1.943731e-07 3.6918606e-06 -8.7228515e-07 -3.4026947e-06 -2.7537019 0 Loop time of 0.81629 on 1 procs for 355 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 = -2.75368563968 -2.75370191198 -2.75370191198 Force two-norm initial, final = 0.0087428 1.83439e-07 Force max component initial, final = 0.00845499 3.97976e-08 Final line search alpha, max atom move = 0.5 1.98988e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77362 | 0.77362 | 0.77362 | 0.0 | 94.77 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.10 Comm | 0.009861 | 0.009861 | 0.009861 | 0.0 | 1.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.04 Other | | 0.03158 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 908559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908559 -2.753448 -2.753448 1.0465086 -0.30391219 0.041511378 3.4019265 -2.753448 0 908600 -2.753453 -2.753453 -0.026755445 -0.014025047 -0.020043452 -0.046197836 -2.753453 0 908700 -2.7534532 -2.7534532 -0.016445383 -0.052703206 -0.0089935835 0.012360641 -2.7534532 0 908800 -2.7534532 -2.7534532 0.026261844 0.026394957 0.03818379 0.014206786 -2.7534532 0 908900 -2.7534532 -2.7534532 0.00079498048 -0.00071139476 -0.002770939 0.0058672752 -2.7534532 0 909000 -2.7534532 -2.7534532 -0.0021032791 0.0026891872 -0.0019623074 -0.007036717 -2.7534532 0 909100 -2.7534532 -2.7534532 0.0011600302 0.0027329753 0.0015508168 -0.00080370149 -2.7534532 0 909200 -2.7534532 -2.7534532 0.0011419627 0.0011528082 0.00056065653 0.0017124235 -2.7534532 0 909300 -2.7534532 -2.7534532 -4.7453162e-05 0.00018171739 0.00017517341 -0.00049925029 -2.7534532 0 909400 -2.7534532 -2.7534532 -4.0184832e-06 1.0559708e-06 -4.3810054e-05 3.0698634e-05 -2.7534532 0 909500 -2.7534532 -2.7534532 1.3429316e-06 2.1354515e-06 1.0045855e-06 8.8875788e-07 -2.7534532 0 909600 -2.7534532 -2.7534532 1.9244013e-07 -1.394342e-06 4.6688032e-07 1.5047821e-06 -2.7534532 0 909616 -2.7534532 -2.7534532 8.6155667e-10 -3.5912349e-09 2.5949862e-09 3.5809188e-09 -2.7534532 0 Loop time of 3.0734 on 1 procs for 1057 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75344797918 -2.75345316452 -2.75345316452 Force two-norm initial, final = 0.00489447 7.05825e-10 Force max component initial, final = 0.00473425 1.51559e-10 Final line search alpha, max atom move = 0.5 7.57797e-11 Iterations, force evaluations = 1057 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9022 | 2.9022 | 2.9022 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048284 | 0.048284 | 0.048284 | 0.0 | 1.57 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.04 Other | | 0.1215 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909616 -2.7533927 -2.7533927 0.25076765 -0.062120493 -0.0011242384 0.81554769 -2.7533927 0 909700 -2.753393 -2.753393 -0.020730019 -0.041959322 0.044763271 -0.064994006 -2.753393 0 909800 -2.753393 -2.753393 -0.0013625413 -0.021372552 -0.014382856 0.031667784 -2.753393 0 909900 -2.753393 -2.753393 0.0018132525 0.0052004308 0.00040551861 -0.00016619185 -2.753393 0 910000 -2.753393 -2.753393 -0.00060681044 0.00045818643 -0.0020373911 -0.00024122662 -2.753393 0 910100 -2.753393 -2.753393 -0.00063465565 -0.0023279985 0.00058817277 -0.00016414125 -2.753393 0 910200 -2.753393 -2.753393 -3.7762601e-05 -1.88183e-05 -9.8714264e-05 4.2447593e-06 -2.753393 0 910300 -2.753393 -2.753393 -6.95912e-05 -0.00017517608 -0.00015837596 0.00012477844 -2.753393 0 910322 -2.753393 -2.753393 -1.1405974e-08 3.9789141e-08 -1.3231055e-07 5.8303489e-08 -2.753393 0 Loop time of 2.22629 on 1 procs for 706 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75339269847 -2.75339300221 -2.75339300221 Force two-norm initial, final = 0.00117211 1.97115e-08 Force max component initial, final = 0.00113505 5.02698e-09 Final line search alpha, max atom move = 0.5 2.51349e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.121 | 2.121 | 2.121 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 0.86 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.03 Other | | 0.08523 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 910322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910322 -2.753519 -2.753519 -0.5216444 0.17441752 -0.042823091 -1.6965276 -2.753519 0 910400 -2.7535203 -2.7535203 0.0046397184 0.01151614 0.079197953 -0.076794938 -2.7535203 0 910500 -2.7535204 -2.7535204 -0.0006462719 0.0054926671 -0.01209013 0.0046586472 -2.7535204 0 910600 -2.7535204 -2.7535204 -0.00039019526 -0.00062519053 0.001374058 -0.0019194532 -2.7535204 0 910682 -2.7535204 -2.7535204 -7.5737803e-08 3.3761357e-06 2.9025573e-07 -3.8936049e-06 -2.7535204 0 Loop time of 0.811269 on 1 procs for 360 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75351904494 -2.7535203809 -2.7535203809 Force two-norm initial, final = 0.00244416 7.87984e-08 Force max component initial, final = 0.00236122 1.60705e-08 Final line search alpha, max atom move = 0.5 8.03526e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77235 | 0.77235 | 0.77235 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093069 | 0.0093069 | 0.0093069 | 0.0 | 1.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.04 Other | | 0.02921 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910682 -2.7538292 -2.7538292 -1.2786557 0.39581641 -0.083163059 -4.1486205 -2.7538292 0 910700 -2.7538363 -2.7538363 0.53326377 1.2096199 0.44322364 -0.053052233 -2.7538363 0 910800 -2.7538373 -2.7538373 -0.0080364081 0.029164897 -0.039246658 -0.014027463 -2.7538373 0 910900 -2.7538374 -2.7538374 0.0013418565 -0.0041742674 0.01608667 -0.0078868336 -2.7538374 0 911000 -2.7538374 -2.7538374 0.00048761083 0.00027371005 0.0034907898 -0.0023016674 -2.7538374 0 911100 -2.7538374 -2.7538374 -5.3236179e-05 8.2727382e-05 -0.00011263409 -0.00012980183 -2.7538374 0 911200 -2.7538374 -2.7538374 -1.3832679e-06 -1.2878244e-05 5.0359179e-06 3.6925226e-06 -2.7538374 0 911208 -2.7538374 -2.7538374 -5.6521257e-06 -3.320812e-05 5.0027336e-05 -3.3775593e-05 -2.7538374 0 Loop time of 1.22739 on 1 procs for 526 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75382920687 -2.75383735383 -2.75383735383 Force two-norm initial, final = 0.00597234 9.67876e-08 Force max component initial, final = 0.00577377 6.96173e-08 Final line search alpha, max atom move = 1 6.96173e-08 Iterations, force evaluations = 526 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1707 | 1.1707 | 1.1707 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 1.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.04 Other | | 0.0427 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911208 -2.7543282 -2.7543282 -2.0273805 0.59232835 -0.12146532 -6.5530047 -2.7543282 0 911300 -2.7543489 -2.7543489 -0.0085424862 -0.021798728 -0.052634028 0.048805297 -2.7543489 0 911400 -2.754349 -2.754349 0.00061901083 0.0005790173 0.0034573395 -0.0021793243 -2.754349 0 911500 -2.754349 -2.754349 0.00066590397 -0.0020422278 -0.0015862281 0.0056261679 -2.754349 0 911573 -2.754349 -2.754349 6.1518778e-06 1.1661148e-05 3.2131523e-06 3.5813328e-06 -2.754349 0 Loop time of 0.799004 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 = -2.75432822667 -2.75434895898 -2.75434895898 Force two-norm initial, final = 0.0094298 1.52657e-07 Force max component initial, final = 0.00911896 3.39632e-08 Final line search alpha, max atom move = 0.5 1.69816e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7558 | 0.7558 | 0.7558 | 0.0 | 94.59 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Comm | 0.0099499 | 0.0099499 | 0.0099499 | 0.0 | 1.25 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.05 Other | | 0.03204 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 911573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911573 -2.7550237 -2.7550237 -2.7732758 0.75354512 -0.15662941 -8.9167431 -2.7550237 0 911600 -2.7550592 -2.7550592 -1.4877205 -2.2277754 -1.6626871 -0.57269894 -2.7550592 0 911700 -2.7550628 -2.7550628 -0.096705907 0.0087760593 -0.079015207 -0.21987857 -2.7550628 0 911800 -2.7550629 -2.7550629 0.027620634 0.075107279 0.026534596 -0.018779971 -2.7550629 0 911900 -2.7550629 -2.7550629 -0.00016316366 0.00011079848 -0.00031070313 -0.00028958632 -2.7550629 0 911933 -2.7550629 -2.7550629 -6.6757395e-06 -3.920687e-05 4.8438996e-05 -2.9259344e-05 -2.7550629 0 Loop time of 0.776941 on 1 procs for 360 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75502369314 -2.75506288296 -2.75506288296 Force two-norm initial, final = 0.0128259 1.81173e-07 Force max component initial, final = 0.0124059 6.73781e-08 Final line search alpha, max atom move = 0.5 3.36891e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73267 | 0.73267 | 0.73267 | 0.0 | 94.30 Neigh | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.11 Comm | 0.009474 | 0.009474 | 0.009474 | 0.0 | 1.22 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.05 Other | | 0.03352 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911933 -2.7559251 -2.7559251 -3.5191886 0.86695369 -0.18606557 -11.238454 -2.7559251 0 912000 -2.7559883 -2.7559883 0.090716054 -0.029293427 -0.091778586 0.39322017 -2.7559883 0 912100 -2.7559887 -2.7559887 0.07657013 0.086764 0.070838852 0.072107537 -2.7559887 0 912200 -2.7559887 -2.7559887 0.0016161591 -0.0013365299 -0.0049852512 0.011170258 -2.7559887 0 912300 -2.7559887 -2.7559887 -0.00045303934 -0.00054088747 -0.00029078462 -0.00052744592 -2.7559887 0 912372 -2.7559887 -2.7559887 2.2756668e-05 4.4489114e-05 8.0962423e-05 -5.7181534e-05 -2.7559887 0 Loop time of 0.905214 on 1 procs for 439 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 = -2.75592513665 -2.75598872736 -2.75598872736 Force two-norm initial, final = 0.0161579 1.72547e-07 Force max component initial, final = 0.0156322 1.12582e-07 Final line search alpha, max atom move = 1 1.12582e-07 Iterations, force evaluations = 439 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83808 | 0.83808 | 0.83808 | 0.0 | 92.58 Neigh | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.09 Comm | 0.03075 | 0.03075 | 0.03075 | 0.0 | 3.40 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.04 Other | | 0.03513 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912372 -2.7570522 -2.7570522 -3.9224466 1.3703868 -0.14399237 -12.993734 -2.7570522 0 912400 -2.7571304 -2.7571304 1.0633078 2.3640579 1.7528423 -0.92697674 -2.7571304 0 912500 -2.7571408 -2.7571408 -0.011433989 -0.69874136 0.3825134 0.28192598 -2.7571408 0 912600 -2.7571422 -2.7571422 0.0047221089 -0.1295502 0.075310795 0.068405735 -2.7571422 0 912700 -2.7571424 -2.7571424 0.0003434719 -0.0095766433 -0.020330298 0.030937357 -2.7571424 0 912800 -2.7571424 -2.7571424 0.001066002 0.00076372844 0.0047649205 -0.002330643 -2.7571424 0 912900 -2.7571424 -2.7571424 0.00067247277 0.00054825368 0.00089675423 0.00057241042 -2.7571424 0 913000 -2.7571424 -2.7571424 0.00021440404 0.00011226497 0.00013510502 0.00039584213 -2.7571424 0 913079 -2.7571424 -2.7571424 4.8147295e-07 3.8216385e-07 5.6239413e-07 4.9986087e-07 -2.7571424 0 Loop time of 1.49282 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 = -2.75705221065 -2.75714239201 -2.75714239201 Force two-norm initial, final = 0.0187602 1.59573e-08 Force max component initial, final = 0.0180678 3.95479e-09 Final line search alpha, max atom move = 0.5 1.9774e-09 Iterations, force evaluations = 707 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4117 | 1.4117 | 1.4117 | 0.0 | 94.57 Neigh | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.07 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 1.25 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.06051 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913079 -2.7583999 -2.7583999 -4.9998817 0.86703946 -0.21144711 -15.655237 -2.7583999 0 913100 -2.758516 -2.758516 -1.1184517 -1.0531525 -1.7510202 -0.55118248 -2.758516 0 913200 -2.7585267 -2.7585267 0.33815406 0.39658655 0.26163841 0.35623722 -2.7585267 0 913300 -2.7585284 -2.7585284 0.084522954 0.27761115 0.17249432 -0.19653662 -2.7585284 0 913400 -2.7585289 -2.7585289 -0.054733528 -0.043621288 0.001773298 -0.12235259 -2.7585289 0 913500 -2.758529 -2.758529 -0.023891864 -0.033814972 -0.038295111 0.00043448908 -2.758529 0 913600 -2.758529 -2.758529 0.0048707175 -0.0026467398 0.013548582 0.0037103103 -2.758529 0 913700 -2.758529 -2.758529 -0.000235829 -0.0057950938 0.0014773387 0.0036102681 -2.758529 0 913800 -2.758529 -2.758529 -0.0030090655 -0.00047493998 -0.0060654653 -0.0024867913 -2.758529 0 913900 -2.758529 -2.758529 -0.00077572672 -0.0012710301 0.00019523364 -0.0012513837 -2.758529 0 914000 -2.758529 -2.758529 -0.00011428582 -7.3130306e-05 -0.00019284105 -7.6886106e-05 -2.758529 0 914100 -2.758529 -2.758529 -3.1392611e-05 -3.0616353e-05 -2.0980366e-05 -4.2581114e-05 -2.758529 0 914134 -2.758529 -2.758529 -6.1046653e-07 -4.5028446e-06 2.2132291e-06 4.5821595e-07 -2.758529 0 Loop time of 2.46621 on 1 procs for 1055 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75839988381 -2.75852901771 -2.75852901771 Force two-norm initial, final = 0.0224826 8.10386e-09 Force max component initial, final = 0.0217607 6.25571e-09 Final line search alpha, max atom move = 0.5 3.12786e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.348 | 2.348 | 2.348 | 0.0 | 95.21 Neigh | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.07 Comm | 0.027587 | 0.027587 | 0.027587 | 0.0 | 1.12 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.04 Other | | 0.0878 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914134 -2.7599815 -2.7599815 -5.16905 1.5873281 -0.051558732 -17.042919 -2.7599815 0 914200 -2.7601396 -2.7601396 -1.0499154 -1.2958779 -1.0465821 -0.80728631 -2.7601396 0 914300 -2.7601465 -2.7601465 0.060631252 0.28826547 0.16749145 -0.27386316 -2.7601465 0 914400 -2.7601468 -2.7601468 -0.090622 -0.0016168228 -0.055221336 -0.21502784 -2.7601468 0 914500 -2.7601468 -2.7601468 -1.5433152e-05 -0.0008762 0.00052777416 0.00030212639 -2.7601468 0 914600 -2.7601468 -2.7601468 8.6935961e-05 0.00030399735 0.00019182929 -0.00023501876 -2.7601468 0 914700 -2.7601468 -2.7601468 -1.5604651e-05 -2.2514871e-05 -5.100474e-06 -1.9198609e-05 -2.7601468 0 914784 -2.7601468 -2.7601468 -4.1613378e-07 4.3796884e-06 4.5321069e-06 -1.0160197e-05 -2.7601468 0 Loop time of 1.5235 on 1 procs for 650 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75998148157 -2.7601467857 -2.7601467857 Force two-norm initial, final = 0.0245781 1.67343e-08 Force max component initial, final = 0.0236788 1.41163e-08 Final line search alpha, max atom move = 1 1.41163e-08 Iterations, force evaluations = 650 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 94.82 Neigh | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.12 Comm | 0.017073 | 0.017073 | 0.017073 | 0.0 | 1.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.05931 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914784 -2.761811 -2.761811 -6.0206971 0.82641588 0.004340067 -18.892847 -2.761811 0 914800 -2.7619791 -2.7619791 -1.4140635 -5.1980119 -1.8481095 2.8039307 -2.7619791 0 914900 -2.7620118 -2.7620118 0.047797921 0.18992365 -0.048377769 0.0018478864 -2.7620118 0 915000 -2.7620122 -2.7620122 0.025836156 0.036874485 0.043029598 -0.0023956143 -2.7620122 0 915100 -2.7620122 -2.7620122 0.016204222 0.00075154872 0.034360833 0.013500284 -2.7620122 0 915200 -2.7620122 -2.7620122 0.00062073955 0.0007568872 0.00059509115 0.00051024029 -2.7620122 0 915300 -2.7620122 -2.7620122 -0.00010037673 -0.00010003052 -9.9125714e-05 -0.00010197396 -2.7620122 0 915400 -2.7620122 -2.7620122 3.9111468e-06 3.1557229e-06 4.1376423e-06 4.4400751e-06 -2.7620122 0 915487 -2.7620122 -2.7620122 -2.6393746e-09 8.6207976e-09 4.1825518e-09 -2.0721473e-08 -2.7620122 0 Loop time of 2.2287 on 1 procs for 703 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76181102366 -2.7620122034 -2.7620122034 Force two-norm initial, final = 0.0271614 3.27843e-11 Force max component initial, final = 0.0262351 2.87756e-11 Final line search alpha, max atom move = 1 2.87756e-11 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.117 | 2.117 | 2.117 | 0.0 | 94.99 Neigh | 0.012524 | 0.012524 | 0.012524 | 0.0 | 0.56 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 0.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.07877 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915487 -2.7638303 -2.7638303 -7.1922305 -0.58330733 -0.02011537 -20.973269 -2.7638303 0 915500 -2.7640366 -2.7640366 2.465513 0.30948634 1.7594061 5.3276465 -2.7640366 0 915600 -2.7640699 -2.7640699 -0.26320513 0.19648342 -0.11295506 -0.87314374 -2.7640699 0 915700 -2.7640715 -2.7640715 -0.086314079 -0.16882103 0.17468183 -0.26480304 -2.7640715 0 915800 -2.7640716 -2.7640716 -0.020518434 -0.04454812 -0.038937133 0.021929952 -2.7640716 0 915900 -2.7640717 -2.7640717 0.0086159238 0.01191204 0.024786438 -0.010850707 -2.7640717 0 916000 -2.7640717 -2.7640717 0.0034479093 0.0049042539 0.005472921 -3.3447117e-05 -2.7640717 0 916100 -2.7640717 -2.7640717 0.00015917079 0.00037940864 0.0002153747 -0.00011727095 -2.7640717 0 916131 -2.7640717 -2.7640717 -4.3846925e-06 -2.7921484e-05 -1.315072e-05 2.7918126e-05 -2.7640717 0 Loop time of 2.11279 on 1 procs for 644 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76383030988 -2.76407166559 -2.76407166559 Force two-norm initial, final = 0.0300744 6.90768e-08 Force max component initial, final = 0.0291085 3.87489e-08 Final line search alpha, max atom move = 1 3.87489e-08 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9725 | 1.9725 | 1.9725 | 0.0 | 93.36 Neigh | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 0.20 Comm | 0.01794 | 0.01794 | 0.01794 | 0.0 | 0.85 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.03 Other | | 0.1174 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916131 -2.7659718 -2.7659718 -7.3820817 -1.3514938 -0.0077754928 -20.786976 -2.7659718 0 916200 -2.7662084 -2.7662084 1.3063472 0.83183435 1.4202104 1.6669968 -2.7662084 0 916300 -2.7662173 -2.7662173 -0.15350504 0.4010433 -0.14695999 -0.71459844 -2.7662173 0 916400 -2.7662181 -2.7662181 -0.057643158 -0.11452413 -0.0071249197 -0.051280427 -2.7662181 0 916500 -2.7662182 -2.7662182 0.0022150189 0.026721948 0.0067535046 -0.026830396 -2.7662182 0 916600 -2.7662182 -2.7662182 -0.0019737514 0.0058480978 0.00072159284 -0.012490945 -2.7662182 0 916700 -2.7662182 -2.7662182 -7.0147641e-05 0.00013399528 0.00012232394 -0.00046676215 -2.7662182 0 916711 -2.7662182 -2.7662182 0.00010525866 0.00010130559 0.00022949925 -1.5028847e-05 -2.7662182 0 Loop time of 1.25338 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 = -2.76597176897 -2.76621820837 -2.76621820837 Force two-norm initial, final = 0.0299032 3.53159e-07 Force max component initial, final = 0.0288327 3.18156e-07 Final line search alpha, max atom move = 1 3.18156e-07 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 94.51 Neigh | 0.0024321 | 0.0024321 | 0.0024321 | 0.0 | 0.19 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 1.25 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.05 Other | | 0.05011 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 916711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916711 -2.7680547 -2.7680547 -6.5203623 -1.1953514 0.87364469 -19.23938 -2.7680547 0 916800 -2.7682627 -2.7682627 -0.65506065 -0.88223617 -0.22289179 -0.86005398 -2.7682627 0 916900 -2.7682678 -2.7682678 0.25561089 0.58893031 0.20341102 -0.025508665 -2.7682678 0 917000 -2.768268 -2.768268 -0.00055471777 -0.072556927 0.018915028 0.051977746 -2.768268 0 917100 -2.7682681 -2.7682681 0.013845972 0.0066130507 0.0342474 0.0006774652 -2.7682681 0 917200 -2.7682681 -2.7682681 0.0012089523 0.013952244 0.0075342269 -0.017859613 -2.7682681 0 917300 -2.7682681 -2.7682681 -0.00051206372 0.00028037089 -0.00059483346 -0.0012217286 -2.7682681 0 917332 -2.7682681 -2.7682681 8.4515422e-05 0.00014037378 6.4322973e-05 4.8849515e-05 -2.7682681 0 Loop time of 1.31919 on 1 procs for 621 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 = -2.76805467562 -2.76826808776 -2.76826808776 Force two-norm initial, final = 0.0277137 2.25077e-07 Force max component initial, final = 0.0266704 1.94473e-07 Final line search alpha, max atom move = 1 1.94473e-07 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.248 | 1.248 | 1.248 | 0.0 | 94.61 Neigh | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 0.23 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 1.24 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.04 Other | | 0.05114 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 917332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917332 -2.7698264 -2.7698264 -5.6265699 -2.5275324 1.5262763 -15.878454 -2.7698264 0 917400 -2.7699701 -2.7699701 0.2893115 1.5515295 0.22208439 -0.90567934 -2.7699701 0 917500 -2.7699714 -2.7699714 0.01654772 0.043394573 -0.019991946 0.026240534 -2.7699714 0 917600 -2.7699714 -2.7699714 -0.00033637663 0.00087968857 -0.0058345098 0.0039456913 -2.7699714 0 917700 -2.7699714 -2.7699714 -0.00019732566 -0.00056677412 -0.00042165869 0.00039645584 -2.7699714 0 917800 -2.7699714 -2.7699714 -0.00014850579 -0.00012177939 -0.00035707734 3.3339346e-05 -2.7699714 0 917900 -2.7699714 -2.7699714 -4.8108379e-06 -9.7691789e-06 -9.8354536e-06 5.1721187e-06 -2.7699714 0 918000 -2.7699714 -2.7699714 -1.4190917e-08 -5.4327755e-08 -1.2795928e-08 2.4550931e-08 -2.7699714 0 918038 -2.7699714 -2.7699714 1.6120714e-10 2.9461373e-10 -1.4508624e-10 3.3409393e-10 -2.7699714 0 Loop time of 1.51765 on 1 procs for 706 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 = -2.76982637264 -2.76997142524 -2.76997142524 Force two-norm initial, final = 0.0231869 1.60749e-11 Force max component initial, final = 0.0220003 4.06102e-12 Final line search alpha, max atom move = 0.5 2.03051e-12 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 94.73 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 1.23 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.04 Other | | 0.05955 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 918038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918038 -2.7710057 -2.7710057 -4.079497 -3.386024 2.4572735 -11.309741 -2.7710057 0 918100 -2.7710649 -2.7710649 0.63158988 0.10952444 0.82077673 0.96446848 -2.7710649 0 918200 -2.7710706 -2.7710706 -0.26179253 -0.4613128 -0.054193561 -0.26987123 -2.7710706 0 918300 -2.7710715 -2.7710715 0.046770255 0.0096615401 0.18429526 -0.053646035 -2.7710715 0 918400 -2.7710717 -2.7710717 -0.0078034362 0.0075372819 -0.017007456 -0.013940135 -2.7710717 0 918500 -2.7710717 -2.7710717 -0.018772608 -0.016303021 -0.028642601 -0.011372203 -2.7710717 0 918600 -2.7710717 -2.7710717 0.0027015924 0.0024597336 0.0029659085 0.0026791352 -2.7710717 0 918700 -2.7710717 -2.7710717 -9.6244971e-05 -0.0001628285 -3.5017954e-05 -9.0888462e-05 -2.7710717 0 918742 -2.7710717 -2.7710717 4.5867246e-06 -1.2041942e-05 1.60348e-05 9.7673159e-06 -2.7710717 0 Loop time of 1.61298 on 1 procs for 704 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77100565231 -2.77107166499 -2.77107166499 Force two-norm initial, final = 0.0171826 4.12316e-08 Force max component initial, final = 0.0156638 2.21987e-08 Final line search alpha, max atom move = 0.5 1.10994e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5264 | 1.5264 | 1.5264 | 0.0 | 94.63 Neigh | 0.0060723 | 0.0060723 | 0.0060723 | 0.0 | 0.38 Comm | 0.019051 | 0.019051 | 0.019051 | 0.0 | 1.18 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.04 Other | | 0.06065 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918742 -2.7714044 -2.7714044 -1.2241749 -3.9953854 3.4520536 -3.1291929 -2.7714044 0 918800 -2.7714101 -2.7714101 0.0011921357 0.028482675 -0.10711672 0.082210452 -2.7714101 0 918900 -2.7714105 -2.7714105 0.023071498 -0.049722201 0.044253738 0.074682955 -2.7714105 0 919000 -2.7714105 -2.7714105 -0.0049384428 -0.010576147 -0.019564599 0.015325417 -2.7714105 0 919100 -2.7714105 -2.7714105 -0.0037684742 0.0066354103 -0.0064136477 -0.011527185 -2.7714105 0 919200 -2.7714105 -2.7714105 0.00024123132 0.00058321299 0.00044086915 -0.00030038817 -2.7714105 0 919300 -2.7714105 -2.7714105 9.7801277e-05 0.00012810344 0.0001431691 2.2131289e-05 -2.7714105 0 919400 -2.7714105 -2.7714105 1.7604109e-06 1.7321149e-06 2.2273542e-06 1.3217638e-06 -2.7714105 0 919408 -2.7714105 -2.7714105 -1.3044805e-05 -3.048428e-06 -1.0772319e-05 -2.5313668e-05 -2.7714105 0 Loop time of 1.7923 on 1 procs for 666 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7714043952 -2.77141048569 -2.77141048569 Force two-norm initial, final = 0.00858523 3.84733e-08 Force max component initial, final = 0.00553196 3.50495e-08 Final line search alpha, max atom move = 1 3.50495e-08 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7054 | 1.7054 | 1.7054 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 1.51 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.04 Other | | 0.05897 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 919408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919408 -2.7710292 -2.7710292 1.3055585 -4.1867248 4.1925753 3.9108248 -2.7710292 0 919500 -2.7710381 -2.7710381 0.2757111 0.24553667 0.25228442 0.32931222 -2.7710381 0 919600 -2.7710383 -2.7710383 0.033477639 0.070539299 0.038407857 -0.008514238 -2.7710383 0 919700 -2.7710383 -2.7710383 -0.0016153496 0.0018643445 0.0043430448 -0.011053438 -2.7710383 0 919800 -2.7710383 -2.7710383 0.003281854 0.011212761 -0.0023509759 0.00098377708 -2.7710383 0 919900 -2.7710383 -2.7710383 -0.0020534339 0.0053533956 -0.0079947389 -0.0035189584 -2.7710383 0 920000 -2.7710383 -2.7710383 0.00025667915 0.00095654971 -0.00037320949 0.00018669723 -2.7710383 0 920100 -2.7710383 -2.7710383 -0.00014121462 0.00028389506 -0.00055224679 -0.00015529215 -2.7710383 0 920112 -2.7710383 -2.7710383 4.0898036e-06 -9.0830481e-06 -8.9182604e-06 3.0270719e-05 -2.7710383 0 Loop time of 1.94316 on 1 procs for 704 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77102918323 -2.77103827883 -2.77103827883 Force two-norm initial, final = 0.00994795 9.63953e-08 Force max component initial, final = 0.00580454 4.19078e-08 Final line search alpha, max atom move = 0.5 2.09539e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8434 | 1.8434 | 1.8434 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 1.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.04 Other | | 0.07917 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920112 -2.7701249 -2.7701249 3.3893239 -3.5469825 4.4942427 9.2207114 -2.7701249 0 920200 -2.7701674 -2.7701674 -0.054557693 -0.23043382 -0.23586825 0.30262899 -2.7701674 0 920300 -2.770168 -2.770168 -0.014168148 -0.016468519 -0.013789631 -0.012246294 -2.770168 0 920400 -2.770168 -2.770168 -0.016351318 -0.0002589362 -0.024867909 -0.023927109 -2.770168 0 920500 -2.770168 -2.770168 -0.00030566743 -0.00028722894 0.00018457426 -0.00081434762 -2.770168 0 920546 -2.770168 -2.770168 -7.0394136e-05 -8.2962358e-05 0.00010720798 -0.00023542803 -2.770168 0 Loop time of 1.06449 on 1 procs for 434 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77012489767 -2.77016803239 -2.77016803239 Force two-norm initial, final = 0.0154535 3.97184e-07 Force max component initial, final = 0.0127669 3.25956e-07 Final line search alpha, max atom move = 1 3.25956e-07 Iterations, force evaluations = 434 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 94.88 Neigh | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.19 Comm | 0.012312 | 0.012312 | 0.012312 | 0.0 | 1.16 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.04 Other | | 0.03965 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920546 -2.7689852 -2.7689852 4.2179325 -3.6306849 4.3473295 11.937153 -2.7689852 0 920600 -2.7690526 -2.7690526 -0.79150634 -0.19057556 -0.3676255 -1.816318 -2.7690526 0 920700 -2.7690586 -2.7690586 -0.034386377 0.23486657 -0.36272984 0.024704136 -2.7690586 0 920800 -2.7690596 -2.7690596 0.05790879 -0.019557072 0.017206472 0.17607697 -2.7690596 0 920900 -2.7690597 -2.7690597 0.00054512316 0.0023213593 0.0025798135 -0.0032658033 -2.7690597 0 921000 -2.7690597 -2.7690597 -0.0040188233 -0.0034194881 -0.0015354527 -0.0071015291 -2.7690597 0 921100 -2.7690597 -2.7690597 -0.0001110641 0.0014700836 0.00018591278 -0.0019891887 -2.7690597 0 921111 -2.7690597 -2.7690597 -3.7158029e-05 0.00026260804 -2.7390405e-05 -0.00034669172 -2.7690597 0 Loop time of 1.3919 on 1 procs for 565 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76898517263 -2.76905969575 -2.76905969575 Force two-norm initial, final = 0.018875 8.32183e-07 Force max component initial, final = 0.0165315 4.80089e-07 Final line search alpha, max atom move = 1 4.80089e-07 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 93.78 Neigh | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.14 Comm | 0.016023 | 0.016023 | 0.016023 | 0.0 | 1.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.05 Other | | 0.06788 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921111 -2.7678313 -2.7678313 4.4209535 -3.0814756 3.8695162 12.47482 -2.7678313 0 921200 -2.7679054 -2.7679054 -0.035073327 -0.047353125 -0.093232135 0.035365281 -2.7679054 0 921300 -2.7679056 -2.7679056 0.0015663004 -0.0018058559 0.016315915 -0.0098111577 -2.7679056 0 921400 -2.7679056 -2.7679056 0.0031407798 -0.026498344 0.015198203 0.02072248 -2.7679056 0 921471 -2.7679056 -2.7679056 -3.2109257e-06 4.1012891e-06 -1.3377665e-05 -3.564016e-07 -2.7679056 0 Loop time of 0.862975 on 1 procs for 360 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76783126495 -2.76790557975 -2.76790557975 Force two-norm initial, final = 0.0191994 2.28244e-07 Force max component initial, final = 0.0172812 5.37687e-08 Final line search alpha, max atom move = 0.5 2.68844e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8179 | 0.8179 | 0.8179 | 0.0 | 94.78 Neigh | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.19 Comm | 0.010191 | 0.010191 | 0.010191 | 0.0 | 1.18 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.04 Other | | 0.03283 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921471 -2.7667744 -2.7667744 4.1003875 -2.5165308 3.2539746 11.563719 -2.7667744 0 921500 -2.766833 -2.766833 0.75978464 1.2103559 0.32680225 0.74219575 -2.766833 0 921600 -2.7668376 -2.7668376 -0.0015191155 -0.012232119 -0.0031082718 0.010783044 -2.7668376 0 921700 -2.7668376 -2.7668376 -0.0057810291 -0.018894587 0.015457161 -0.013905661 -2.7668376 0 921800 -2.7668376 -2.7668376 0.00038867098 0.00068673201 4.0985024e-05 0.00043829591 -2.7668376 0 921823 -2.7668376 -2.7668376 1.1686692e-05 -2.1491592e-06 0.0001651819 -0.00012797267 -2.7668376 0 Loop time of 0.831123 on 1 procs for 352 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 = -2.76677441734 -2.766837615 -2.766837615 Force two-norm initial, final = 0.0175692 2.93543e-07 Force max component initial, final = 0.0160236 2.28937e-07 Final line search alpha, max atom move = 1 2.28937e-07 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77359 | 0.77359 | 0.77359 | 0.0 | 93.08 Neigh | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.23 Comm | 0.0098624 | 0.0098624 | 0.0098624 | 0.0 | 1.19 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.04 Other | | 0.04533 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921823 -2.7658927 -2.7658927 3.2704744 -2.2593755 2.4032093 9.6675893 -2.7658927 0 921900 -2.7659368 -2.7659368 0.016882871 0.040698388 -0.081256359 0.091206583 -2.7659368 0 922000 -2.7659369 -2.7659369 0.014373451 0.023069273 -0.0032313549 0.023282434 -2.7659369 0 922100 -2.7659369 -2.7659369 -0.0092574052 -0.0071294281 -0.017130841 -0.0035119465 -2.7659369 0 922200 -2.7659369 -2.7659369 -0.00069389964 0.0004971 -0.0045271118 0.0019483129 -2.7659369 0 922300 -2.7659369 -2.7659369 -6.7988608e-05 -8.1722226e-05 7.9324196e-05 -0.00020156779 -2.7659369 0 922400 -2.7659369 -2.7659369 0.00016266626 0.00014905728 0.00012159771 0.00021734379 -2.7659369 0 922500 -2.7659369 -2.7659369 -1.2062635e-06 -2.6264099e-06 -1.0815605e-06 8.917979e-08 -2.7659369 0 922527 -2.7659369 -2.7659369 2.0225283e-07 -6.5556253e-07 8.2506247e-08 1.1798148e-06 -2.7659369 0 Loop time of 1.82901 on 1 procs for 704 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76589274536 -2.76593687332 -2.76593687332 Force two-norm initial, final = 0.0146221 2.13047e-09 Force max component initial, final = 0.0133997 1.63522e-09 Final line search alpha, max atom move = 0.5 8.17608e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 93.08 Neigh | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.09 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 1.69 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.04 Other | | 0.09302 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922527 -2.765222 -2.765222 2.4437899 -1.4966008 1.4854825 7.3424879 -2.765222 0 922600 -2.7652473 -2.7652473 -0.13416053 -0.089490104 -0.11741089 -0.19558059 -2.7652473 0 922700 -2.7652475 -2.7652475 -0.0095867556 -0.021838779 0.0099071083 -0.016828596 -2.7652475 0 922800 -2.7652475 -2.7652475 0.0014453526 -0.012205433 0.011927135 0.0046143559 -2.7652475 0 922900 -2.7652475 -2.7652475 -0.0044210113 0.014016834 -0.01630281 -0.010977059 -2.7652475 0 923000 -2.7652475 -2.7652475 -0.00022451737 3.1895004e-05 -0.00043099719 -0.00027444992 -2.7652475 0 923043 -2.7652475 -2.7652475 -5.7551981e-06 -0.0001007636 4.4605411e-06 7.9037465e-05 -2.7652475 0 Loop time of 1.18181 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7652219949 -2.76524752172 -2.76524752172 Force two-norm initial, final = 0.0109428 1.81674e-07 Force max component initial, final = 0.0101793 1.39723e-07 Final line search alpha, max atom move = 1 1.39723e-07 Iterations, force evaluations = 516 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 94.49 Neigh | 0.002337 | 0.002337 | 0.002337 | 0.0 | 0.20 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 1.24 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.04736 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923043 -2.7647783 -2.7647783 1.8942114 -0.64904601 1.4173433 4.914337 -2.7647783 0 923100 -2.7647895 -2.7647895 -0.0099676586 -0.14884764 -0.068996658 0.18794133 -2.7647895 0 923200 -2.7647898 -2.7647898 0.0026850898 0.0065455359 -0.0013279299 0.0028376634 -2.7647898 0 923300 -2.7647898 -2.7647898 -0.00041551718 -0.00033750466 -0.0002601183 -0.00064892857 -2.7647898 0 923400 -2.7647898 -2.7647898 -6.5038715e-06 -1.5329856e-05 4.6491149e-06 -8.8308734e-06 -2.7647898 0 923403 -2.7647898 -2.7647898 -1.3117796e-06 1.2188764e-06 -4.583605e-06 -5.7061036e-07 -2.7647898 0 Loop time of 0.924695 on 1 procs for 360 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76477826287 -2.76478976932 -2.76478976932 Force two-norm initial, final = 0.00737886 1.06232e-08 Force max component initial, final = 0.00681416 6.35629e-09 Final line search alpha, max atom move = 0.5 3.17815e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86336 | 0.86336 | 0.86336 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010335 | 0.010335 | 0.010335 | 0.0 | 1.12 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.04 Other | | 0.05055 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 923403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923403 -2.7645685 -2.7645685 1.1417188 -0.032571212 0.75696229 2.7007654 -2.7645685 0 923500 -2.7645714 -2.7645714 -0.047923567 -0.032977901 0.0186225 -0.1294153 -2.7645714 0 923600 -2.7645714 -2.7645714 0.010915838 0.011530394 0.0054703029 0.015746818 -2.7645714 0 923700 -2.7645715 -2.7645715 -0.00072676101 -0.001143304 -0.0012408391 0.00020386009 -2.7645715 0 923800 -2.7645715 -2.7645715 0.00034870159 0.00074212992 -0.00021270444 0.00051667928 -2.7645715 0 923900 -2.7645715 -2.7645715 1.7988506e-05 1.9470239e-05 -2.5897304e-05 6.0392582e-05 -2.7645715 0 924000 -2.7645715 -2.7645715 1.1293257e-05 1.2499126e-05 6.1035373e-07 2.0770291e-05 -2.7645715 0 924100 -2.7645715 -2.7645715 1.278773e-06 -2.7267938e-06 5.1766897e-07 6.0454437e-06 -2.7645715 0 924200 -2.7645715 -2.7645715 -3.6459506e-07 -3.175093e-07 -5.3319572e-07 -2.4308017e-07 -2.7645715 0 924300 -2.7645715 -2.7645715 -1.3249259e-07 -1.126842e-07 -1.8651531e-07 -9.8278265e-08 -2.7645715 0 924329 -2.7645715 -2.7645715 -2.1392071e-08 -1.0616709e-07 -7.6371312e-08 1.1836219e-07 -2.7645715 0 Loop time of 2.51661 on 1 procs for 926 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76456852691 -2.76457145084 -2.76457145084 Force two-norm initial, final = 0.00398351 2.5106e-10 Force max component initial, final = 0.00374534 1.64142e-10 Final line search alpha, max atom move = 1 1.64142e-10 Iterations, force evaluations = 926 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3955 | 2.3955 | 2.3955 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025503 | 0.025503 | 0.025503 | 0.0 | 1.01 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.04 Other | | 0.0945 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 924329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924329 -2.7646092 -2.7646092 -0.51260805 -0.13436401 -0.43491317 -0.96854698 -2.7646092 0 924400 -2.7646094 -2.7646094 -0.019939801 -0.040273169 0.026880195 -0.046426429 -2.7646094 0 924500 -2.7646094 -2.7646094 -0.001199939 -0.0013395065 -0.002892252 0.00063194157 -2.7646094 0 924600 -2.7646094 -2.7646094 -2.3787734e-05 -2.1146552e-05 1.3447049e-06 -5.1561356e-05 -2.7646094 0 924694 -2.7646094 -2.7646094 2.2440514e-08 1.8399163e-08 3.6102581e-08 1.2819797e-08 -2.7646094 0 Loop time of 0.787559 on 1 procs for 365 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 = -2.76460915254 -2.7646094375 -2.7646094375 Force two-norm initial, final = 0.00150192 6.00854e-10 Force max component initial, final = 0.00134326 1.15035e-10 Final line search alpha, max atom move = 0.5 5.75174e-11 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.747 | 0.747 | 0.747 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096781 | 0.0096781 | 0.0096781 | 0.0 | 1.23 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.04 Other | | 0.03047 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 924694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924694 -2.7648797 -2.7648797 -1.0480554 0.57598282 -0.70080333 -3.0193457 -2.7648797 0 924700 -2.7648829 -2.7648829 -0.13336994 -0.21031511 -0.109642 -0.080152704 -2.7648829 0 924800 -2.7648842 -2.7648842 -0.21347446 -0.22609314 -0.20118763 -0.21314261 -2.7648842 0 924900 -2.7648843 -2.7648843 0.0054970485 0.004074966 -0.00068445259 0.013100632 -2.7648843 0 925000 -2.7648843 -2.7648843 0.0006660901 0.0015180031 0.0039970977 -0.0035168305 -2.7648843 0 925100 -2.7648843 -2.7648843 -0.00015751717 -0.0001649643 -0.00086872538 0.00056113818 -2.7648843 0 925200 -2.7648843 -2.7648843 -0.000451336 -0.00053119333 -0.00042811706 -0.0003946976 -2.7648843 0 925300 -2.7648843 -2.7648843 -2.029287e-05 -1.4974292e-05 5.1908133e-05 -9.7812453e-05 -2.7648843 0 925400 -2.7648843 -2.7648843 -2.170034e-07 4.6816e-06 -4.007868e-06 -1.3247422e-06 -2.7648843 0 925450 -2.7648843 -2.7648843 -2.3632982e-05 -2.5171786e-06 -3.896199e-05 -2.9419777e-05 -2.7648843 0 Loop time of 1.6448 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76487968138 -2.76488429614 -2.76488429614 Force two-norm initial, final = 0.00451574 7.39776e-08 Force max component initial, final = 0.00418733 5.403e-08 Final line search alpha, max atom move = 1 5.403e-08 Iterations, force evaluations = 756 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5566 | 1.5566 | 1.5566 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 1.29 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.05 Other | | 0.06614 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 925450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925450 -2.7653817 -2.7653817 -1.8997317 0.87476047 -1.1434028 -5.4305527 -2.7653817 0 925500 -2.7653962 -2.7653962 -0.061025865 0.26253386 -0.21916539 -0.22644607 -2.7653962 0 925600 -2.7653969 -2.7653969 -0.013745535 -0.18579333 0.11376515 0.030791568 -2.7653969 0 925700 -2.765397 -2.765397 0.025401353 0.035864315 0.013719973 0.02661977 -2.765397 0 925800 -2.765397 -2.765397 -0.0027533119 0.0045743824 -0.0071800387 -0.0056542796 -2.765397 0 925900 -2.765397 -2.765397 -0.001585468 0.0028749607 -0.0054778982 -0.0021534666 -2.765397 0 926000 -2.765397 -2.765397 -0.0029043099 -0.0087742294 0.0020353914 -0.0019740917 -2.765397 0 926100 -2.765397 -2.765397 0.00076064204 0.00067239769 0.00086355194 0.0007459765 -2.765397 0 926200 -2.765397 -2.765397 -0.00041912763 -0.00023076805 -0.00096255157 -6.4063278e-05 -2.765397 0 926300 -2.765397 -2.765397 -1.1561069e-06 1.1804333e-06 -4.745808e-06 9.7053931e-08 -2.765397 0 926400 -2.765397 -2.765397 -1.0035103e-08 -2.5893373e-09 -7.6667155e-09 -1.9849256e-08 -2.765397 0 926409 -2.765397 -2.765397 5.6754585e-10 6.9803769e-10 1.7340073e-09 -7.2940741e-10 -2.765397 0 Loop time of 2.01417 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 = -2.76538171867 -2.76539699315 -2.76539699315 Force two-norm initial, final = 0.00805239 3.53527e-12 Force max component initial, final = 0.00753069 2.40428e-12 Final line search alpha, max atom move = 1 2.40428e-12 Iterations, force evaluations = 959 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9057 | 1.9057 | 1.9057 | 0.0 | 94.62 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.04 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 1.26 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.05 Other | | 0.08107 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 926409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926409 -2.7661031 -2.7661031 -2.3198091 1.8831142 -1.3505897 -7.4919517 -2.7661031 0 926500 -2.7661318 -2.7661318 0.039804924 0.011397885 0.38823641 -0.28021952 -2.7661318 0 926600 -2.766133 -2.766133 0.15357755 0.039259298 0.12873764 0.2927357 -2.766133 0 926700 -2.7661331 -2.7661331 -0.010478376 -0.058816584 0.0015572691 0.025824188 -2.7661331 0 926800 -2.7661331 -2.7661331 -0.012013601 -0.0012366198 -0.007067483 -0.027736701 -2.7661331 0 926900 -2.7661332 -2.7661332 -0.0087576731 -0.011655626 -0.014771715 0.00015432213 -2.7661332 0 927000 -2.7661332 -2.7661332 0.002204589 -0.0019846489 0.00034030913 0.0082581069 -2.7661332 0 927100 -2.7661332 -2.7661332 0.00023745534 0.00026383678 0.0003135202 0.00013500904 -2.7661332 0 927115 -2.7661332 -2.7661332 -8.5083011e-08 -3.3723171e-07 2.1925387e-07 -1.3727119e-07 -2.7661332 0 Loop time of 1.415 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 = -2.76610314996 -2.7661331527 -2.7661331527 Force two-norm initial, final = 0.011233 3.20557e-08 Force max component initial, final = 0.0103877 7.61699e-09 Final line search alpha, max atom move = 0.5 3.8085e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 94.52 Neigh | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.06 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 1.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.05 Other | | 0.05777 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 927115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927115 -2.7670282 -2.7670282 -2.8053536 2.6879648 -2.1891406 -8.9148851 -2.7670282 0 927200 -2.7670722 -2.7670722 -0.16647616 0.29762199 0.024816278 -0.82186675 -2.7670722 0 927300 -2.7670733 -2.7670733 0.090804791 0.053872748 0.093926812 0.12461481 -2.7670733 0 927400 -2.7670733 -2.7670733 0.022794671 -0.0014840031 0.050571428 0.019296589 -2.7670733 0 927500 -2.7670733 -2.7670733 0.0034716392 0.0023824091 0.0013768934 0.0066556151 -2.7670733 0 927600 -2.7670733 -2.7670733 0.0010494918 0.0009526546 0.0024788354 -0.00028301462 -2.7670733 0 927628 -2.7670733 -2.7670733 2.9242488e-05 3.0109008e-05 0.00011235361 -5.4735154e-05 -2.7670733 0 Loop time of 1.06964 on 1 procs for 513 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 = -2.76702821143 -2.76707331972 -2.76707331972 Force two-norm initial, final = 0.0137161 1.82531e-07 Force max component initial, final = 0.0123583 1.55725e-07 Final line search alpha, max atom move = 1 1.55725e-07 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 94.58 Neigh | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.15 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 1.27 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.04218 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927628 -2.7680968 -2.7680968 -4.1340906 1.8318883 -3.035204 -11.198956 -2.7680968 0 927700 -2.7681602 -2.7681602 -0.42682566 -0.77970062 -0.38206816 -0.1187082 -2.7681602 0 927800 -2.7681626 -2.7681626 0.022017962 0.043731892 0.25106215 -0.22874015 -2.7681626 0 927900 -2.7681627 -2.7681627 0.020991311 -0.0060729245 0.02289539 0.046151468 -2.7681627 0 928000 -2.7681628 -2.7681628 0.00040469981 0.0040628648 0.0012801235 -0.0041288889 -2.7681628 0 928100 -2.7681628 -2.7681628 0.0003489225 -0.0078906262 -0.0010081773 0.009945571 -2.7681628 0 928200 -2.7681628 -2.7681628 -8.5470423e-05 5.7547173e-05 0.00097923386 -0.0012931923 -2.7681628 0 928300 -2.7681628 -2.7681628 6.9632718e-05 2.670848e-05 -6.9316691e-05 0.00025150637 -2.7681628 0 928321 -2.7681628 -2.7681628 -0.00043554002 0.00011369529 -0.00045323767 -0.00096707768 -2.7681628 0 Loop time of 1.45301 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7680968304 -2.76816275812 -2.76816275812 Force two-norm initial, final = 0.016794 1.49472e-06 Force max component initial, final = 0.0155214 1.34038e-06 Final line search alpha, max atom move = 1 1.34038e-06 Iterations, force evaluations = 693 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 94.54 Neigh | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.14 Comm | 0.018359 | 0.018359 | 0.018359 | 0.0 | 1.26 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.05827 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928321 -2.769241 -2.769241 -3.9190988 2.8754612 -3.5289507 -11.103807 -2.769241 0 928400 -2.769306 -2.769306 0.072812089 0.52085006 -0.45402514 0.15161134 -2.769306 0 928500 -2.7693092 -2.7693092 0.022857597 -0.1256296 -0.15006196 0.34426435 -2.7693092 0 928600 -2.7693096 -2.7693096 -0.030067747 -0.088273776 0.014887512 -0.016816976 -2.7693096 0 928700 -2.7693097 -2.7693097 0.017856773 0.042130667 -0.0074673975 0.018907049 -2.7693097 0 928800 -2.7693097 -2.7693097 0.0024406242 0.0046142241 0.00028537842 0.0024222701 -2.7693097 0 928900 -2.7693097 -2.7693097 0.00050571747 -0.00031835714 0.0011774594 0.00065805012 -2.7693097 0 929000 -2.7693097 -2.7693097 9.3655701e-06 1.8678351e-05 5.4826739e-07 8.870092e-06 -2.7693097 0 929025 -2.7693097 -2.7693097 4.8213431e-07 2.2182066e-06 -5.5651957e-07 -2.1528411e-07 -2.7693097 0 Loop time of 1.47836 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 = -2.76924097164 -2.76930966966 -2.76930966966 Force two-norm initial, final = 0.0171622 8.31888e-09 Force max component initial, final = 0.0153849 3.07213e-09 Final line search alpha, max atom move = 0.5 1.53606e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 94.53 Neigh | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.11 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 1.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.05959 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 929025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929025 -2.7702865 -2.7702865 -4.0494807 2.7482404 -4.3445418 -10.552141 -2.7702865 0 929100 -2.7703436 -2.7703436 0.042745479 0.55475645 -0.55713068 0.13061066 -2.7703436 0 929200 -2.7703463 -2.7703463 -0.39003212 -0.51590805 -0.40554125 -0.24864708 -2.7703463 0 929300 -2.7703467 -2.7703467 0.002043708 -0.046522954 0.068320397 -0.015666319 -2.7703467 0 929400 -2.7703467 -2.7703467 0.046598229 0.039217343 0.077180039 0.023397305 -2.7703467 0 929500 -2.7703467 -2.7703467 0.0020449758 -0.0014488651 0.0060806587 0.0015031338 -2.7703467 0 929600 -2.7703467 -2.7703467 0.00011237357 0.00017844464 -3.7461117e-05 0.00019613719 -2.7703467 0 929700 -2.7703467 -2.7703467 0.00013200535 2.9218393e-05 -8.4483592e-05 0.00045128124 -2.7703467 0 929736 -2.7703467 -2.7703467 1.5498369e-06 -5.0122888e-06 -1.3480169e-06 1.1009816e-05 -2.7703467 0 Loop time of 1.51021 on 1 procs for 711 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77028654077 -2.77034671849 -2.77034671849 Force two-norm initial, final = 0.0167292 2.72534e-08 Force max component initial, final = 0.0146165 1.52511e-08 Final line search alpha, max atom move = 0.5 7.62555e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4149 | 1.4149 | 1.4149 | 0.0 | 93.69 Neigh | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.12 Comm | 0.03443 | 0.03443 | 0.03443 | 0.0 | 2.28 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.05829 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929736 -2.7710335 -2.7710335 -2.410929 3.770852 -4.0605532 -6.9430857 -2.7710335 0 929800 -2.7710605 -2.7710605 -0.26631012 0.11990928 0.052780122 -0.97161977 -2.7710605 0 929900 -2.7710612 -2.7710612 0.033821448 0.021753182 0.0092993537 0.070411809 -2.7710612 0 930000 -2.7710612 -2.7710612 -0.0111659 -0.012145018 -0.015596405 -0.0057562784 -2.7710612 0 930100 -2.7710613 -2.7710613 0.002419931 0.0007538748 0.0031832756 0.0033226426 -2.7710613 0 930200 -2.7710613 -2.7710613 0.0017570886 -0.00043541156 0.00031302569 0.0053936515 -2.7710613 0 930300 -2.7710613 -2.7710613 0.00012310621 0.00011742408 -0.00033281735 0.00058471189 -2.7710613 0 930400 -2.7710613 -2.7710613 1.0810903e-05 0.00014515707 -0.00023774843 0.00012502407 -2.7710613 0 930490 -2.7710613 -2.7710613 -1.1690648e-05 -4.8790815e-06 2.7330039e-05 -5.7522901e-05 -2.7710613 0 Loop time of 1.56316 on 1 procs for 754 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 = -2.77103347204 -2.77106125504 -2.77106125504 Force two-norm initial, final = 0.012595 9.79198e-08 Force max component initial, final = 0.00961471 7.96613e-08 Final line search alpha, max atom move = 0.5 3.98306e-08 Iterations, force evaluations = 754 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 94.57 Neigh | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.15 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 1.26 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.06196 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930490 -2.7711903 -2.7711903 -0.051178893 4.1991961 -3.4146471 -0.9380857 -2.7711903 0 930500 -2.771192 -2.771192 0.073231991 -0.028759953 0.25958771 -0.011131786 -2.771192 0 930600 -2.7711921 -2.7711921 -0.0012793662 0.00042277078 -0.0034726545 -0.00078821498 -2.7711921 0 930700 -2.7711921 -2.7711921 0.00051539077 -0.00038375872 4.3365678e-05 0.0018865654 -2.7711921 0 930800 -2.7711921 -2.7711921 3.83625e-05 5.4104668e-05 3.679789e-05 2.4184943e-05 -2.7711921 0 930843 -2.7711921 -2.7711921 1.0074136e-07 2.1607823e-07 -1.8302717e-08 1.0444855e-07 -2.7711921 0 Loop time of 0.740106 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 = -2.77119031753 -2.77119205967 -2.77119205967 Force two-norm initial, final = 0.00762247 1.08027e-09 Force max component initial, final = 0.00581407 2.99115e-10 Final line search alpha, max atom move = 0.5 1.49557e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70089 | 0.70089 | 0.70089 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093427 | 0.0093427 | 0.0093427 | 0.0 | 1.26 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.05 Other | | 0.02947 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930843 -2.7705599 -2.7705599 2.2954128 4.021461 -3.2806347 6.1454121 -2.7705599 0 930900 -2.7705791 -2.7705791 0.2515307 0.20990407 0.71059819 -0.16591017 -2.7705791 0 931000 -2.7705798 -2.7705798 -0.00084383064 -0.14125714 -0.016665374 0.15539103 -2.7705798 0 931100 -2.7705799 -2.7705799 -0.010238562 -0.0042399289 0.00016814183 -0.026643898 -2.7705799 0 931200 -2.7705799 -2.7705799 -0.0087060486 0.0048488971 -0.00824877 -0.022718273 -2.7705799 0 931300 -2.7705799 -2.7705799 -0.0039461307 -0.0037765326 0.0066882294 -0.014750089 -2.7705799 0 931400 -2.7705799 -2.7705799 3.7667621e-05 -0.00030094255 -0.00011104873 0.00052499414 -2.7705799 0 931441 -2.7705799 -2.7705799 -0.00048219816 -0.000234993 -0.00064135166 -0.00057024982 -2.7705799 0 Loop time of 1.23842 on 1 procs for 598 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 = -2.77055993095 -2.77057994259 -2.77057994259 Force two-norm initial, final = 0.0113937 1.24495e-06 Force max component initial, final = 0.00850869 8.88254e-07 Final line search alpha, max atom move = 1 8.88254e-07 Iterations, force evaluations = 598 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1714 | 1.1714 | 1.1714 | 0.0 | 94.59 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 1.26 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.05004 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 931441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931441 -2.7691574 -2.7691574 5.1079758 3.6699951 -2.5546316 14.208564 -2.7691574 0 931500 -2.7692522 -2.7692522 0.88826376 0.24962266 1.0674497 1.3477189 -2.7692522 0 931600 -2.7692554 -2.7692554 0.076681994 0.058396065 0.14045084 0.03119908 -2.7692554 0 931700 -2.7692555 -2.7692555 0.026259108 0.037063011 0.018888007 0.022826306 -2.7692555 0 931800 -2.7692555 -2.7692555 0.010240605 0.016047763 0.0073256842 0.0073483691 -2.7692555 0 931900 -2.7692555 -2.7692555 0.00022472677 0.00041103361 0.00030881992 -4.5673233e-05 -2.7692555 0 931985 -2.7692555 -2.7692555 0.00076207042 0.00040083375 0.00038526868 0.0015001088 -2.7692555 0 Loop time of 1.15051 on 1 procs for 544 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 = -2.76915740502 -2.76925546696 -2.76925546696 Force two-norm initial, final = 0.0213587 2.22056e-06 Force max component initial, final = 0.0196754 2.07712e-06 Final line search alpha, max atom move = 1 2.07712e-06 Iterations, force evaluations = 544 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 94.50 Neigh | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.16 Comm | 0.014606 | 0.014606 | 0.014606 | 0.0 | 1.27 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.05 Other | | 0.04619 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931985 -2.7672322 -2.7672322 7.1210888 2.2343529 -1.5894773 20.718391 -2.7672322 0 932000 -2.767398 -2.767398 -5.6061912 -6.2083796 -6.4300502 -4.1801438 -2.767398 0 932100 -2.7674281 -2.7674281 0.158011 0.45559576 0.024780905 -0.0063436523 -2.7674281 0 932200 -2.7674287 -2.7674287 -0.014903329 -0.028464831 0.016252146 -0.032497303 -2.7674287 0 932300 -2.7674287 -2.7674287 -0.0097635743 -0.012994538 -0.0016820688 -0.014614117 -2.7674287 0 932400 -2.7674287 -2.7674287 -0.00018534545 -0.00077729594 -0.0032152967 0.0034365563 -2.7674287 0 932500 -2.7674287 -2.7674287 0.0025113974 0.0052814289 0.0027553884 -0.00050262501 -2.7674287 0 932593 -2.7674287 -2.7674287 -0.00024423666 1.3273606e-05 -0.00021902085 -0.00052696274 -2.7674287 0 Loop time of 2.33135 on 1 procs for 608 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76723216934 -2.76742871242 -2.76742871242 Force two-norm initial, final = 0.0300376 7.9736e-07 Force max component initial, final = 0.0286988 7.29862e-07 Final line search alpha, max atom move = 1 7.29862e-07 Iterations, force evaluations = 608 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2048 | 2.2048 | 2.2048 | 0.0 | 94.57 Neigh | 0.0044813 | 0.0044813 | 0.0044813 | 0.0 | 0.19 Comm | 0.028977 | 0.028977 | 0.028977 | 0.0 | 1.24 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.03 Other | | 0.09238 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 932593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932593 -2.7650871 -2.7650871 8.5028236 1.5726845 -0.78497961 24.720766 -2.7650871 0 932600 -2.7652681 -2.7652681 1.6088579 1.3302286 1.2691286 2.2272163 -2.7652681 0 932700 -2.7653499 -2.7653499 0.47389226 0.29929939 0.55220355 0.57017384 -2.7653499 0 932800 -2.765352 -2.765352 -0.28641444 -0.3627544 -0.016034704 -0.48045421 -2.765352 0 932900 -2.7653532 -2.7653532 0.01909919 -0.068615614 0.095253695 0.030659489 -2.7653532 0 933000 -2.7653539 -2.7653539 0.0079829245 0.022144974 -0.013546499 0.015350298 -2.7653539 0 933100 -2.7653539 -2.7653539 0.00010119681 -0.0035113725 -0.0050332554 0.0088482184 -2.7653539 0 933200 -2.7653539 -2.7653539 0.0027539017 -0.0023167225 0.0023538906 0.0082245368 -2.7653539 0 933300 -2.7653539 -2.7653539 -6.5990392e-05 -0.00072806487 -0.0011419973 0.001672091 -2.7653539 0 933400 -2.7653539 -2.7653539 1.9742848e-05 -4.2297782e-05 -4.9014505e-06 0.00010642778 -2.7653539 0 933500 -2.7653539 -2.7653539 6.8618193e-06 3.4348099e-06 1.0097446e-05 7.0532015e-06 -2.7653539 0 933564 -2.7653539 -2.7653539 2.7859128e-06 1.5986784e-06 4.2292368e-06 2.5298231e-06 -2.7653539 0 Loop time of 2.4657 on 1 procs for 971 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76508709589 -2.76535391531 -2.76535391531 Force two-norm initial, final = 0.0356145 7.20224e-09 Force max component initial, final = 0.0342578 5.86386e-09 Final line search alpha, max atom move = 1 5.86386e-09 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2946 | 2.2946 | 2.2946 | 0.0 | 93.06 Neigh | 0.002744 | 0.002744 | 0.002744 | 0.0 | 0.11 Comm | 0.047041 | 0.047041 | 0.047041 | 0.0 | 1.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.1202 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 933564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933564 -2.7629699 -2.7629699 9.1103834 1.1851059 0.047559851 26.098484 -2.7629699 0 933600 -2.7632489 -2.7632489 -0.15949263 -0.27864023 -0.26158931 0.061751651 -2.7632489 0 933700 -2.7632581 -2.7632581 0.13066952 0.13440815 0.19722859 0.06037182 -2.7632581 0 933800 -2.7632581 -2.7632581 -0.018852448 -0.0093241085 -0.019198069 -0.028035167 -2.7632581 0 933900 -2.7632582 -2.7632582 0.003665074 -0.0099758818 0.0020691956 0.018901908 -2.7632582 0 934000 -2.7632582 -2.7632582 6.335467e-05 -1.8706456e-05 0.00014247013 6.6300337e-05 -2.7632582 0 934100 -2.7632582 -2.7632582 1.7131527e-05 1.4046845e-05 3.6965411e-05 3.8232591e-07 -2.7632582 0 934200 -2.7632582 -2.7632582 1.0201466e-08 1.9316784e-08 4.7499897e-09 6.5376244e-09 -2.7632582 0 934207 -2.7632582 -2.7632582 -2.8494574e-08 -6.6279632e-08 -6.156015e-09 -1.3048075e-08 -2.7632582 0 Loop time of 1.5818 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 = -2.76296986006 -2.76325816307 -2.76325816307 Force two-norm initial, final = 0.0375247 9.53224e-11 Force max component initial, final = 0.0361864 9.19626e-11 Final line search alpha, max atom move = 1 9.19626e-11 Iterations, force evaluations = 643 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 94.42 Neigh | 0.0046344 | 0.0046344 | 0.0046344 | 0.0 | 0.29 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 1.24 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.04 Other | | 0.06315 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 934207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934207 -2.7610176 -2.7610176 8.5167319 0.27311184 0.022222443 25.254861 -2.7610176 0 934300 -2.7612801 -2.7612801 -0.44711976 0.31983574 0.090113796 -1.7513088 -2.7612801 0 934400 -2.7612842 -2.7612842 0.083352547 0.16231976 0.1686112 -0.080873319 -2.7612842 0 934500 -2.7612843 -2.7612843 0.069339567 0.059853475 0.065930527 0.082234698 -2.7612843 0 934600 -2.7612844 -2.7612844 0.0059186597 -0.0071439848 0.018934791 0.0059651728 -2.7612844 0 934700 -2.7612844 -2.7612844 -0.019697605 -0.028733586 -0.01512589 -0.015233339 -2.7612844 0 934800 -2.7612844 -2.7612844 0.00060958687 -0.0036088448 -0.0046366469 0.010074252 -2.7612844 0 934900 -2.7612844 -2.7612844 7.1476207e-05 0.0001117129 2.7868355e-05 7.4847369e-05 -2.7612844 0 934911 -2.7612844 -2.7612844 1.4495075e-05 3.4784447e-06 2.7244026e-05 1.2762755e-05 -2.7612844 0 Loop time of 1.79359 on 1 procs for 704 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 = -2.76101762472 -2.76128440412 -2.76128440412 Force two-norm initial, final = 0.0362595 5.75959e-08 Force max component initial, final = 0.0350375 3.78176e-08 Final line search alpha, max atom move = 0.5 1.89088e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6964 | 1.6964 | 1.6964 | 0.0 | 94.58 Neigh | 0.0040367 | 0.0040367 | 0.0040367 | 0.0 | 0.23 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 1.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.05 Other | | 0.07056 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 934911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934911 -2.7593045 -2.7593045 7.3369946 -1.0607349 0.039320276 23.032398 -2.7593045 0 935000 -2.7595199 -2.7595199 -0.316085 0.60160478 -1.3505472 -0.19931257 -2.7595199 0 935100 -2.7595246 -2.7595246 0.10112651 -0.16042217 0.27497252 0.18882919 -2.7595246 0 935200 -2.7595249 -2.7595249 -0.082718097 -0.0031689002 -0.15144384 -0.09354155 -2.7595249 0 935300 -2.7595249 -2.7595249 0.024521677 0.026514152 0.033551267 0.01349961 -2.7595249 0 935400 -2.7595249 -2.7595249 -0.00033789149 -0.00057230172 -0.0005687579 0.00012738516 -2.7595249 0 935500 -2.7595249 -2.7595249 2.9002766e-06 5.6304758e-06 6.2587155e-06 -3.1883614e-06 -2.7595249 0 935600 -2.7595249 -2.7595249 -1.8300715e-07 -9.2919226e-07 -1.1228681e-06 1.5030389e-06 -2.7595249 0 935617 -2.7595249 -2.7595249 3.2810185e-09 4.9123728e-09 1.1787901e-09 3.7518927e-09 -2.7595249 0 Loop time of 1.85448 on 1 procs for 706 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 = -2.75930446339 -2.75952493573 -2.75952493573 Force two-norm initial, final = 0.0330866 2.02814e-10 Force max component initial, final = 0.0319734 4.40232e-11 Final line search alpha, max atom move = 0.5 2.20116e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7581 | 1.7581 | 1.7581 | 0.0 | 94.80 Neigh | 0.002924 | 0.002924 | 0.002924 | 0.0 | 0.16 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 1.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.04 Other | | 0.07098 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 935617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935617 -2.7599304 -2.7599304 -1.3887743 -0.010479573 0.62657642 -4.7824199 -2.7599304 0 935700 -2.7599419 -2.7599419 0.094609366 0.1418463 0.086062835 0.055918964 -2.7599419 0 935800 -2.7599419 -2.7599419 -0.015460016 -0.026109376 -0.021692124 0.0014214515 -2.7599419 0 935900 -2.7599419 -2.7599419 0.00014064479 0.00027200568 0.0022847032 -0.0021347745 -2.7599419 0 935975 -2.7599419 -2.7599419 3.4215566e-07 -1.1925656e-05 8.3032809e-06 4.6488422e-06 -2.7599419 0 Loop time of 0.938683 on 1 procs for 358 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 = -2.75993040472 -2.75994194479 -2.75994194479 Force two-norm initial, final = 0.00691577 1.41556e-07 Force max component initial, final = 0.00664241 2.95278e-08 Final line search alpha, max atom move = 0.5 1.47639e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89164 | 0.89164 | 0.89164 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 1.14 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.04 Other | | 0.03583 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 935975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935975 -2.758236 -2.758236 6.5465153 -1.0436016 0.32646074 20.356687 -2.758236 0 936000 -2.7583949 -2.7583949 -0.31651885 -2.0280257 0.92269942 0.15576979 -2.7583949 0 936100 -2.758409 -2.758409 0.044275616 -0.015439893 -0.038492173 0.18675892 -2.758409 0 936200 -2.7584091 -2.7584091 -0.013729517 -0.013326686 -0.01057236 -0.017289505 -2.7584091 0 936300 -2.7584091 -2.7584091 0.00055493882 0.0013749506 0.00071594963 -0.00042608374 -2.7584091 0 936329 -2.7584091 -2.7584091 8.7322999e-05 -4.9519265e-05 0.00028658931 2.4898949e-05 -2.7584091 0 Loop time of 0.932752 on 1 procs for 354 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 = -2.75823602032 -2.75840905602 -2.75840905602 Force two-norm initial, final = 0.0292445 4.23692e-07 Force max component initial, final = 0.0282702 3.98171e-07 Final line search alpha, max atom move = 0.5 1.99085e-07 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88181 | 0.88181 | 0.88181 | 0.0 | 94.54 Neigh | 0.003835 | 0.003835 | 0.003835 | 0.0 | 0.41 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 1.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.04 Other | | 0.0355 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 936329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936329 -2.7569726 -2.7569726 5.583214 -1.1275245 0.32299454 17.554172 -2.7569726 0 936400 -2.7571004 -2.7571004 -0.47560101 -1.1057363 -0.27241594 -0.048650791 -2.7571004 0 936500 -2.7571018 -2.7571018 0.022379269 0.067126722 0.14171328 -0.1417022 -2.7571018 0 936600 -2.7571019 -2.7571019 0.0016102771 0.017202661 -0.028655789 0.016283959 -2.7571019 0 936700 -2.7571019 -2.7571019 -0.024507212 -0.015795866 -0.031808404 -0.025917366 -2.7571019 0 936800 -2.7571019 -2.7571019 -0.0066795532 -0.0055043964 -0.011834286 -0.0026999773 -2.7571019 0 936900 -2.7571019 -2.7571019 -0.00043821856 0.00052533189 -0.0015400255 -0.00029996208 -2.7571019 0 936964 -2.7571019 -2.7571019 -0.0002149217 -0.00027149976 -9.2603336e-05 -0.00028066201 -2.7571019 0 Loop time of 1.79528 on 1 procs for 635 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75697258438 -2.75710194336 -2.75710194336 Force two-norm initial, final = 0.0252291 5.89961e-07 Force max component initial, final = 0.02439 3.89953e-07 Final line search alpha, max atom move = 1 3.89953e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6816 | 1.6816 | 1.6816 | 0.0 | 93.67 Neigh | 0.0035017 | 0.0035017 | 0.0035017 | 0.0 | 0.20 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 1.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.08928 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 936964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936964 -2.7559355 -2.7559355 4.2468784 -1.3990795 0.060370231 14.079344 -2.7559355 0 937000 -2.7560174 -2.7560174 -0.17557314 -0.034538367 -0.088035571 -0.40414548 -2.7560174 0 937100 -2.7560224 -2.7560224 0.028772111 0.047233472 0.060796993 -0.021714133 -2.7560224 0 937200 -2.7560224 -2.7560224 0.0092695949 -0.0068777946 0.0070426518 0.027643927 -2.7560224 0 937300 -2.7560225 -2.7560225 -0.00036165121 -0.00029882853 -0.00013996013 -0.00064616497 -2.7560225 0 937319 -2.7560225 -2.7560225 -1.0648928e-07 -5.7472657e-06 4.0116374e-06 1.4161605e-06 -2.7560225 0 Loop time of 0.960778 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 = -2.75593546183 -2.75602245101 -2.75602245101 Force two-norm initial, final = 0.0203164 1.08619e-07 Force max component initial, final = 0.0195704 2.22696e-08 Final line search alpha, max atom move = 0.5 1.11348e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90734 | 0.90734 | 0.90734 | 0.0 | 94.44 Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.47 Comm | 0.011516 | 0.011516 | 0.011516 | 0.0 | 1.20 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.04 Other | | 0.03698 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937319 -2.7551088 -2.7551088 3.6564829 -0.96260691 0.22772199 11.704333 -2.7551088 0 937400 -2.7551666 -2.7551666 0.029165571 -0.055188646 -0.024315291 0.16700065 -2.7551666 0 937500 -2.7551674 -2.7551674 -0.031575399 -0.084639094 -0.085021157 0.074934054 -2.7551674 0 937600 -2.7551675 -2.7551675 -0.029786682 -0.025380101 -0.038802537 -0.025177409 -2.7551675 0 937700 -2.7551675 -2.7551675 0.0063570077 -0.0020321583 0.005480451 0.015622731 -2.7551675 0 937800 -2.7551675 -2.7551675 5.094312e-05 1.9584568e-05 0.00011987794 1.3366852e-05 -2.7551675 0 937827 -2.7551675 -2.7551675 -4.6182031e-09 1.7252876e-07 -3.3277076e-07 1.4638739e-07 -2.7551675 0 Loop time of 1.41943 on 1 procs for 508 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75510876885 -2.75516748702 -2.75516748702 Force two-norm initial, final = 0.016837 1.08262e-08 Force max component initial, final = 0.0162747 2.06727e-09 Final line search alpha, max atom move = 0.5 1.03363e-09 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3355 | 1.3355 | 1.3355 | 0.0 | 94.09 Neigh | 0.0023589 | 0.0023589 | 0.0023589 | 0.0 | 0.17 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 1.12 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.06506 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937827 -2.7544884 -2.7544884 2.7457492 -0.77448326 0.17254505 8.8391857 -2.7544884 0 937900 -2.7545217 -2.7545217 -0.093910028 -0.16893008 0.49797431 -0.61077431 -2.7545217 0 938000 -2.7545223 -2.7545223 0.032202177 -0.024042217 0.036536317 0.084112431 -2.7545223 0 938100 -2.7545223 -2.7545223 -0.016982443 -0.018476988 -0.0036057985 -0.028864541 -2.7545223 0 938200 -2.7545223 -2.7545223 0.003420613 0.0073031109 4.3888807e-05 0.0029148394 -2.7545223 0 938300 -2.7545223 -2.7545223 0.0012999032 0.0029079507 -0.00038704099 0.0013788 -2.7545223 0 938312 -2.7545223 -2.7545223 8.3244149e-05 0.00014346427 2.4242834e-05 8.2025342e-05 -2.7545223 0 Loop time of 2.13786 on 1 procs for 485 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75448836037 -2.7545223293 -2.7545223293 Force two-norm initial, final = 0.0127193 3.1432e-07 Force max component initial, final = 0.0122944 1.99594e-07 Final line search alpha, max atom move = 1 1.99594e-07 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9607 | 1.9607 | 1.9607 | 0.0 | 91.71 Neigh | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.09 Comm | 0.067619 | 0.067619 | 0.067619 | 0.0 | 3.16 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.02 Other | | 0.107 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938312 -2.7540622 -2.7540622 1.8764539 -0.55062388 0.11538017 6.0646055 -2.7540622 0 938400 -2.7540783 -2.7540783 0.023247322 0.11983715 -0.13218794 0.082092762 -2.7540783 0 938500 -2.7540784 -2.7540784 -0.026720089 -0.024306348 -0.036376996 -0.019476924 -2.7540784 0 938600 -2.7540784 -2.7540784 -0.00048147015 0.0045489691 0.0016571739 -0.0076505534 -2.7540784 0 938700 -2.7540784 -2.7540784 0.00024340366 0.00012542944 0.00019974986 0.00040503167 -2.7540784 0 938800 -2.7540784 -2.7540784 -4.6166188e-05 1.9796164e-06 -2.3114351e-05 -0.00011736383 -2.7540784 0 938838 -2.7540784 -2.7540784 6.7774733e-06 -7.3669468e-06 -2.1578955e-05 4.9278322e-05 -2.7540784 0 Loop time of 1.25029 on 1 procs for 526 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75406216242 -2.75407840334 -2.75407840334 Force two-norm initial, final = 0.00872822 7.60152e-08 Force max component initial, final = 0.00843721 6.85572e-08 Final line search alpha, max atom move = 1 6.85572e-08 Iterations, force evaluations = 526 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 95.23 Neigh | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.09 Comm | 0.013821 | 0.013821 | 0.013821 | 0.0 | 1.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.04 Other | | 0.044 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 938838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938838 -2.753824 -2.753824 1.044495 -0.30850709 0.058314546 3.3836775 -2.753824 0 938900 -2.7538291 -2.7538291 0.14853903 0.37818371 -0.0095273575 0.076960727 -2.7538291 0 939000 -2.7538291 -2.7538291 0.0047362715 0.0076570989 -0.0068026342 0.01335435 -2.7538291 0 939100 -2.7538291 -2.7538291 0.00030555383 -0.00049122668 4.1310212e-05 0.0013665779 -2.7538291 0 939194 -2.7538291 -2.7538291 8.66996e-08 1.1366359e-07 4.2222021e-08 1.0421319e-07 -2.7538291 0 Loop time of 0.827344 on 1 procs for 356 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75382397016 -2.75382911228 -2.75382911228 Force two-norm initial, final = 0.00486959 4.66531e-09 Force max component initial, final = 0.0047082 9.98629e-10 Final line search alpha, max atom move = 0.5 4.99314e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78721 | 0.78721 | 0.78721 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095181 | 0.0095181 | 0.0095181 | 0.0 | 1.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.04 Other | | 0.03023 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939194 -2.7537702 -2.7537702 0.24345509 -0.060931673 0.0024266593 0.78887027 -2.7537702 0 939200 -2.7537704 -2.7537704 0.28153588 0.13159535 0.57622163 0.13679067 -2.7537704 0 939300 -2.7537705 -2.7537705 -0.037755849 -0.054556499 -0.0070295547 -0.051681494 -2.7537705 0 939400 -2.7537705 -2.7537705 0.0057762463 -0.013333089 0.013819245 0.016842583 -2.7537705 0 939500 -2.7537705 -2.7537705 0.00097924608 0.0012965614 0.0039131248 -0.002271948 -2.7537705 0 939600 -2.7537705 -2.7537705 -0.002896556 -0.0016273845 -0.0038152735 -0.0032470101 -2.7537705 0 939700 -2.7537705 -2.7537705 4.5453492e-05 0.00011168681 3.1913208e-05 -7.23954e-06 -2.7537705 0 939800 -2.7537705 -2.7537705 -1.813702e-08 1.3588222e-07 -2.2735191e-06 2.0832258e-06 -2.7537705 0 939838 -2.7537705 -2.7537705 -8.8461235e-09 -5.139509e-08 -1.3503606e-08 3.8360326e-08 -2.7537705 0 Loop time of 1.42703 on 1 procs for 644 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 = -2.75377023298 -2.75377051791 -2.75377051791 Force two-norm initial, final = 0.00113396 1.15248e-10 Force max component initial, final = 0.00109777 7.15216e-11 Final line search alpha, max atom move = 1 7.15216e-11 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 1.18 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.05342 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 939838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939838 -2.7539002 -2.7539002 -0.53432524 0.18104528 -0.052026089 -1.7319949 -2.7539002 0 939900 -2.7539016 -2.7539016 -0.072206044 -0.10972761 -0.071564415 -0.035326104 -2.7539016 0 940000 -2.7539016 -2.7539016 0.026725528 0.011365474 0.05199594 0.016815171 -2.7539016 0 940100 -2.7539016 -2.7539016 -0.0033242374 -0.003714812 -0.0037511657 -0.0025067344 -2.7539016 0 940187 -2.7539016 -2.7539016 -6.9337549e-05 -8.6692001e-06 -0.00017352787 -2.5815577e-05 -2.7539016 0 Loop time of 0.746025 on 1 procs for 349 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75390024282 -2.75390163736 -2.75390163736 Force two-norm initial, final = 0.00249607 2.60047e-07 Force max component initial, final = 0.00241025 2.41472e-07 Final line search alpha, max atom move = 1 2.41472e-07 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70616 | 0.70616 | 0.70616 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094359 | 0.0094359 | 0.0094359 | 0.0 | 1.26 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Other | | 0.03002 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940187 -2.7542162 -2.7542162 -1.2964245 0.40772552 -0.10499544 -4.1920035 -2.7542162 0 940200 -2.7542228 -2.7542228 -0.067952178 -0.51705422 -0.21754021 0.5307379 -2.7542228 0 940300 -2.7542244 -2.7542244 0.13534849 0.029967214 0.11800197 0.25807628 -2.7542244 0 940400 -2.7542245 -2.7542245 0.0098664561 0.014303408 0.010590637 0.0047053234 -2.7542245 0 940500 -2.7542245 -2.7542245 0.0030693186 0.0068703298 0.016545468 -0.014207842 -2.7542245 0 940600 -2.7542245 -2.7542245 0.001221633 0.0011665009 0.0002470635 0.0022513347 -2.7542245 0 940700 -2.7542245 -2.7542245 0.0003383094 0.0003384336 -0.0007680826 0.0014445772 -2.7542245 0 940800 -2.7542245 -2.7542245 1.5008158e-05 -0.0010951635 -0.0010052074 0.0021453953 -2.7542245 0 940900 -2.7542245 -2.7542245 0.00015358257 -0.00024633066 0.00062633911 8.0739255e-05 -2.7542245 0 941000 -2.7542245 -2.7542245 -0.00013059211 -0.00026902447 -0.00022572852 0.00010297665 -2.7542245 0 941099 -2.7542245 -2.7542245 0.00011155232 0.00022361258 -0.00030619345 0.00041723784 -2.7542245 0 Loop time of 2.20009 on 1 procs for 912 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75421617164 -2.75422450324 -2.75422450324 Force two-norm initial, final = 0.0060367 7.882e-07 Force max component initial, final = 0.00583332 5.806e-07 Final line search alpha, max atom move = 1 5.806e-07 Iterations, force evaluations = 912 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0968 | 2.0968 | 2.0968 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 1.10 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.04 Other | | 0.07798 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 941099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941099 -2.7547229 -2.7547229 -2.0491193 0.60982724 -0.15583337 -6.6013519 -2.7547229 0 941100 -2.754724 -2.754724 0.98081602 1.5474157 1.2675263 0.12750606 -2.754724 0 941200 -2.754744 -2.754744 0.021838229 -0.020403843 0.025632865 0.060285665 -2.754744 0 941300 -2.754744 -2.754744 0.00165123 -0.002545277 0.0042409964 0.0032579706 -2.754744 0 941400 -2.754744 -2.754744 5.8664098e-06 -7.9464494e-06 2.4281341e-05 1.264338e-06 -2.754744 0 941452 -2.754744 -2.754744 -3.359518e-07 -8.4283955e-07 -9.5377446e-07 7.8875862e-07 -2.754744 0 Loop time of 0.717072 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 = -2.75472293869 -2.75474401955 -2.75474401955 Force two-norm initial, final = 0.00950245 7.30118e-09 Force max component initial, final = 0.00918494 1.92511e-09 Final line search alpha, max atom move = 0.5 9.62556e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67755 | 0.67755 | 0.67755 | 0.0 | 94.49 Neigh | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.11 Comm | 0.0092552 | 0.0092552 | 0.0092552 | 0.0 | 1.29 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.05 Other | | 0.02905 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 941452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941452 -2.7554278 -2.7554278 -2.7977304 0.77630872 -0.20305624 -8.9664436 -2.7554278 0 941500 -2.7554652 -2.7554652 0.60020996 -0.090738385 1.3692769 0.52209135 -2.7554652 0 941600 -2.7554675 -2.7554675 -0.01267053 0.021364821 -0.054248551 -0.0051278585 -2.7554675 0 941700 -2.7554675 -2.7554675 -0.015558628 -0.0056169429 0.0083416296 -0.049400572 -2.7554675 0 941800 -2.7554675 -2.7554675 0.0012467012 -0.00030409368 0.0025266631 0.0015175342 -2.7554675 0 941837 -2.7554675 -2.7554675 1.0163748e-05 1.3890778e-05 2.278768e-06 1.4321696e-05 -2.7554675 0 Loop time of 0.927299 on 1 procs for 385 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75542784197 -2.7554675401 -2.7554675401 Force two-norm initial, final = 0.0129014 1.91615e-07 Force max component initial, final = 0.0124733 3.32257e-08 Final line search alpha, max atom move = 0.5 1.66129e-08 Iterations, force evaluations = 385 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8818 | 0.8818 | 0.8818 | 0.0 | 95.09 Neigh | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.13 Comm | 0.010425 | 0.010425 | 0.010425 | 0.0 | 1.12 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.04 Other | | 0.03331 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941837 -2.7563406 -2.7563406 -3.1904155 1.3510116 -0.17619502 -10.746063 -2.7563406 0 941900 -2.7564017 -2.7564017 0.094691265 -0.10503481 0.29080185 0.098306758 -2.7564017 0 942000 -2.7564039 -2.7564039 0.056636768 0.1206761 0.08543135 -0.036197147 -2.7564039 0 942100 -2.756404 -2.756404 0.024121312 0.067030713 -0.019181517 0.024514742 -2.756404 0 942200 -2.756404 -2.756404 -0.0019950373 -0.0018704235 -0.0020444716 -0.0020702168 -2.756404 0 942300 -2.756404 -2.756404 -0.0016053411 -0.0033254762 -0.0027372906 0.0012467437 -2.756404 0 942400 -2.756404 -2.756404 0.0026654675 0.002503232 0.0035980972 0.0018950733 -2.756404 0 942500 -2.756404 -2.756404 -0.00031139575 -0.00024897344 -0.00014306097 -0.00054215284 -2.756404 0 942504 -2.756404 -2.756404 -0.00014196666 -7.8676569e-05 0.00017876375 -0.00052598715 -2.756404 0 Loop time of 1.77545 on 1 procs for 667 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75634055844 -2.75640396741 -2.75640396741 Force two-norm initial, final = 0.0155555 8.06177e-07 Force max component initial, final = 0.0149451 7.31519e-07 Final line search alpha, max atom move = 1 7.31519e-07 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 95.63 Neigh | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 1.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.04 Other | | 0.05801 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942504 -2.7574789 -2.7574789 -3.9442818 1.4014282 -0.21199247 -13.022281 -2.7574789 0 942600 -2.7575666 -2.7575666 0.26678437 -0.22823763 0.29041416 0.73817658 -2.7575666 0 942700 -2.7575693 -2.7575693 0.0699784 0.017908915 0.170337 0.021689281 -2.7575693 0 942800 -2.7575695 -2.7575695 0.03906529 0.052616603 0.08548384 -0.020904573 -2.7575695 0 942900 -2.7575696 -2.7575696 0.0022074759 -0.00057231434 -0.00067337435 0.0078681164 -2.7575696 0 943000 -2.7575696 -2.7575696 0.00096751786 0.00230235 0.0024659693 -0.0018657657 -2.7575696 0 943100 -2.7575696 -2.7575696 -4.8128406e-05 -9.7593527e-05 -0.00010282879 5.6037102e-05 -2.7575696 0 943154 -2.7575696 -2.7575696 0.00015108939 0.00010242486 9.5190348e-05 0.00025565297 -2.7575696 0 Loop time of 1.43256 on 1 procs for 650 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75747885081 -2.75756956594 -2.75756956594 Force two-norm initial, final = 0.0188076 4.06522e-07 Force max component initial, final = 0.0181049 3.55441e-07 Final line search alpha, max atom move = 1 3.55441e-07 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 94.86 Neigh | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.07 Comm | 0.017174 | 0.017174 | 0.017174 | 0.0 | 1.20 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.04 Other | | 0.0547 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943154 -2.7588344 -2.7588344 -5.0061324 0.90989146 -0.29552221 -15.632766 -2.7588344 0 943200 -2.7589601 -2.7589601 0.037276455 -0.38780951 -0.008501156 0.50814003 -2.7589601 0 943300 -2.7589632 -2.7589632 -0.18607154 -0.13753475 -0.25479471 -0.16588516 -2.7589632 0 943400 -2.7589633 -2.7589633 0.0016004615 0.019703756 0.010682524 -0.025584896 -2.7589633 0 943500 -2.7589634 -2.7589634 0.021403478 0.011916549 0.025604737 0.026689149 -2.7589634 0 943600 -2.7589634 -2.7589634 -0.011929717 0.0021768969 -0.026651986 -0.011314062 -2.7589634 0 943700 -2.7589634 -2.7589634 -0.00075454328 -0.0013196909 3.5689489e-05 -0.00097962839 -2.7589634 0 943800 -2.7589634 -2.7589634 -5.6427485e-05 7.4794669e-05 -0.00014124478 -0.00010283235 -2.7589634 0 943861 -2.7589634 -2.7589634 -6.5585467e-08 -5.5590555e-06 -8.6416986e-06 1.4003998e-05 -2.7589634 0 Loop time of 1.49698 on 1 procs for 707 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 = -2.75883436061 -2.75896337598 -2.75896337598 Force two-norm initial, final = 0.0224573 2.47972e-08 Force max component initial, final = 0.0217263 1.94629e-08 Final line search alpha, max atom move = 1 1.94629e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 94.76 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 1.23 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.04 Other | | 0.05851 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 943861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943861 -2.760417 -2.760417 -5.5032412 1.1189321 -0.17207536 -17.45658 -2.760417 0 943900 -2.7605814 -2.7605814 -0.1663675 -0.1752417 -0.21654385 -0.10731694 -2.7605814 0 944000 -2.7605864 -2.7605864 -0.047235046 -0.062018219 -0.060388469 -0.01929845 -2.7605864 0 944100 -2.7605866 -2.7605866 0.0074339317 -0.0076217249 0.0020052552 0.027918265 -2.7605866 0 944200 -2.7605866 -2.7605866 0.062676643 0.055374228 0.076094015 0.056561686 -2.7605866 0 944300 -2.7605866 -2.7605866 0.00038572342 0.0022677272 -0.00093988866 -0.00017066828 -2.7605866 0 944400 -2.7605866 -2.7605866 4.6279617e-05 0.00055085345 -0.00044368207 3.1667471e-05 -2.7605866 0 944500 -2.7605866 -2.7605866 -1.6990182e-05 1.1589166e-05 -4.5425934e-05 -1.7133779e-05 -2.7605866 0 944543 -2.7605866 -2.7605866 -1.0274671e-05 4.1693875e-05 -5.6983292e-05 -1.5534597e-05 -2.7605866 0 Loop time of 1.42099 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 = -2.76041698665 -2.76058659718 -2.76058659718 Force two-norm initial, final = 0.0250897 1.0113e-07 Force max component initial, final = 0.0242501 7.91227e-08 Final line search alpha, max atom move = 1 7.91227e-08 Iterations, force evaluations = 682 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 94.62 Neigh | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.12 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 1.25 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.05 Other | | 0.05608 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944543 -2.7622373 -2.7622373 -6.1230275 0.53718763 -0.2098084 -18.696462 -2.7622373 0 944600 -2.7624315 -2.7624315 -0.18332053 -0.45569373 0.0071338912 -0.10140176 -2.7624315 0 944700 -2.7624346 -2.7624346 0.080906512 0.13975845 0.11871333 -0.015752243 -2.7624346 0 944800 -2.7624347 -2.7624347 0.039190673 0.048701433 0.039074273 0.029796313 -2.7624347 0 944900 -2.7624347 -2.7624347 -0.0048971914 -0.0033983065 -0.0069824832 -0.0043107847 -2.7624347 0 945000 -2.7624348 -2.7624348 -0.0086811065 0.0076216696 -0.010110244 -0.023554745 -2.7624348 0 945100 -2.7624348 -2.7624348 -0.0017658299 -0.007645754 -0.0041841099 0.0065323743 -2.7624348 0 945200 -2.7624348 -2.7624348 0.0039804289 0.0053263856 0.0051622755 0.0014526257 -2.7624348 0 945300 -2.7624348 -2.7624348 -0.00027410639 -0.0009403741 0.00034519236 -0.00022713744 -2.7624348 0 945400 -2.7624348 -2.7624348 -0.00014212602 -0.00026988719 -0.00011945624 -3.7034646e-05 -2.7624348 0 945500 -2.7624348 -2.7624348 -3.4340804e-05 -1.5734473e-05 -5.5512881e-05 -3.1775057e-05 -2.7624348 0 945600 -2.7624348 -2.7624348 3.4730267e-07 -2.7312319e-07 3.5094219e-07 9.6408901e-07 -2.7624348 0 945601 -2.7624348 -2.7624348 3.4730267e-07 -2.7312319e-07 3.5094219e-07 9.6408901e-07 -2.7624348 0 Loop time of 2.64158 on 1 procs for 1058 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76223733456 -2.76243475442 -2.76243475442 Force two-norm initial, final = 0.0268707 2.03387e-08 Force max component initial, final = 0.0259592 4.42257e-09 Final line search alpha, max atom move = 0.5 2.21129e-09 Iterations, force evaluations = 1058 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4864 | 2.4864 | 2.4864 | 0.0 | 94.12 Neigh | 0.0029595 | 0.0029595 | 0.0029595 | 0.0 | 0.11 Comm | 0.044257 | 0.044257 | 0.044257 | 0.0 | 1.68 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.04 Other | | 0.1067 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 945601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945601 -2.7642181 -2.7642181 -7.037494 -0.50030835 -0.13594126 -20.476232 -2.7642181 0 945700 -2.7644464 -2.7644464 0.92141414 1.8044965 -0.11527873 1.0750246 -2.7644464 0 945800 -2.7644487 -2.7644487 -0.016642814 0.0026102041 0.024129424 -0.07666807 -2.7644487 0 945900 -2.7644488 -2.7644488 -0.0099227756 0.032525332 -0.056424793 -0.0058688659 -2.7644488 0 946000 -2.7644488 -2.7644488 0.0071756143 0.012179927 0.0087509687 0.00059594703 -2.7644488 0 946100 -2.7644488 -2.7644488 0.0041485709 0.0027951683 0.0054781807 0.0041723636 -2.7644488 0 946200 -2.7644488 -2.7644488 0.00039873862 -0.00064550011 0.0012149049 0.00062681104 -2.7644488 0 946238 -2.7644488 -2.7644488 -0.00021633873 -0.00023842906 -9.9159643e-05 -0.0003114275 -2.7644488 0 Loop time of 1.7705 on 1 procs for 637 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76421811718 -2.76444882378 -2.76444882378 Force two-norm initial, final = 0.029362 5.72035e-07 Force max component initial, final = 0.0284152 4.32189e-07 Final line search alpha, max atom move = 1 4.32189e-07 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.654 | 1.654 | 1.654 | 0.0 | 93.42 Neigh | 0.0025227 | 0.0025227 | 0.0025227 | 0.0 | 0.14 Comm | 0.032798 | 0.032798 | 0.032798 | 0.0 | 1.85 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.04 Other | | 0.0804 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946238 -2.7662818 -2.7662818 -6.923723 -1.0849628 0.17060408 -19.85681 -2.7662818 0 946300 -2.7664951 -2.7664951 -0.084872157 -0.36620832 -0.38737994 0.49897179 -2.7664951 0 946400 -2.7665056 -2.7665056 -0.18535782 -0.038958216 -0.31942381 -0.19769144 -2.7665056 0 946500 -2.766506 -2.766506 0.065260305 0.053661234 0.11328685 0.028832826 -2.766506 0 946600 -2.7665061 -2.7665061 -0.0065244396 -0.0059667146 -0.0081025066 -0.0055040975 -2.7665061 0 946700 -2.7665061 -2.7665061 -0.00089911991 0.0091503596 -0.020316603 0.0084688839 -2.7665061 0 946800 -2.7665061 -2.7665061 0.00034920536 0.00024944991 -0.00017477057 0.00097293676 -2.7665061 0 946840 -2.7665061 -2.7665061 1.5656578e-05 4.6392697e-05 4.0664958e-05 -4.0087922e-05 -2.7665061 0 Loop time of 1.40303 on 1 procs for 602 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76628184388 -2.7665061011 -2.7665061011 Force two-norm initial, final = 0.028552 1.20523e-07 Force max component initial, final = 0.0275394 6.43003e-08 Final line search alpha, max atom move = 0.5 3.21501e-08 Iterations, force evaluations = 602 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 93.23 Neigh | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.16 Comm | 0.01626 | 0.01626 | 0.01626 | 0.0 | 1.16 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.04 Other | | 0.07582 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946840 -2.7682109 -2.7682109 -6.0258273 -1.0337878 0.75995821 -17.803652 -2.7682109 0 946900 -2.7683836 -2.7683836 0.3374246 -0.62047198 0.65406646 0.97867932 -2.7683836 0 947000 -2.7683911 -2.7683911 -0.31485016 -0.54446716 -0.43041395 0.03033063 -2.7683911 0 947100 -2.7683921 -2.7683921 -0.078822523 -0.06260089 0.020046595 -0.19391327 -2.7683921 0 947200 -2.7683925 -2.7683925 0.11384232 0.061312849 0.21913426 0.06107984 -2.7683925 0 947300 -2.7683925 -2.7683925 -5.7462861e-05 -0.022857085 0.042919752 -0.020235055 -2.7683925 0 947400 -2.7683925 -2.7683925 0.0022725846 -0.0019461453 0.001031771 0.0077321281 -2.7683925 0 947500 -2.7683925 -2.7683925 -0.0015359243 -0.0012851761 -0.001456147 -0.0018664499 -2.7683925 0 947600 -2.7683925 -2.7683925 -0.00051035959 -0.00044937626 -0.00051955141 -0.00056215109 -2.7683925 0 947700 -2.7683925 -2.7683925 -1.1539629e-05 -9.7818775e-05 1.1601299e-05 5.1598588e-05 -2.7683925 0 947800 -2.7683925 -2.7683925 3.2567803e-07 1.9374542e-07 4.1935836e-07 3.6393032e-07 -2.7683925 0 947900 -2.7683925 -2.7683925 -2.5772498e-10 9.5655833e-10 6.2388327e-10 -2.3536166e-09 -2.7683925 0 948000 -2.7683925 -2.7683925 -7.7382535e-10 -9.2215654e-10 -1.1542823e-09 -2.4503721e-10 -2.7683925 0 948006 -2.7683925 -2.7683925 4.1017939e-10 3.3744536e-10 3.9964792e-10 4.9344489e-10 -2.7683925 0 Loop time of 2.84911 on 1 procs for 1166 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76821094833 -2.76839250293 -2.76839250293 Force two-norm initial, final = 0.025639 1.01211e-12 Force max component initial, final = 0.0246783 6.84052e-13 Final line search alpha, max atom move = 1 6.84052e-13 Iterations, force evaluations = 1166 2323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6789 | 2.6789 | 2.6789 | 0.0 | 94.03 Neigh | 0.0020003 | 0.0020003 | 0.0020003 | 0.0 | 0.07 Comm | 0.030797 | 0.030797 | 0.030797 | 0.0 | 1.08 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.04 Other | | 0.1361 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948006 -2.7697482 -2.7697482 -4.8860513 -2.3020392 1.4109599 -13.767075 -2.7697482 0 948100 -2.7698557 -2.7698557 0.027372561 0.069666858 0.029605091 -0.017154267 -2.7698557 0 948200 -2.7698558 -2.7698558 0.081711163 0.064813728 0.13477742 0.045542338 -2.7698558 0 948300 -2.7698558 -2.7698558 -0.00012850336 -7.0033436e-05 -0.00080301938 0.00048754274 -2.7698558 0 948400 -2.7698558 -2.7698558 -0.00015213708 -8.2061725e-05 -1.7190763e-05 -0.00035715874 -2.7698558 0 948443 -2.7698558 -2.7698558 -1.8350405e-05 3.5892123e-05 8.8349791e-06 -9.9778317e-05 -2.7698558 0 Loop time of 1.0677 on 1 procs for 437 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76974815634 -2.76985580404 -2.76985580404 Force two-norm initial, final = 0.0201395 2.10801e-07 Force max component initial, final = 0.0190743 1.38254e-07 Final line search alpha, max atom move = 1 1.38254e-07 Iterations, force evaluations = 437 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 95.33 Neigh | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.08 Comm | 0.011418 | 0.011418 | 0.011418 | 0.0 | 1.07 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.04 Other | | 0.03715 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948443 -2.7706208 -2.7706208 -2.7613225 -3.0584432 2.310511 -7.5360355 -2.7706208 0 948500 -2.7706525 -2.7706525 -0.1098357 -0.53351448 -0.081919995 0.28592739 -2.7706525 0 948600 -2.7706554 -2.7706554 -0.16217405 0.01058815 -0.1975459 -0.29956441 -2.7706554 0 948700 -2.7706557 -2.7706557 -0.074240017 0.002938746 -0.20046848 -0.025190312 -2.7706557 0 948800 -2.7706558 -2.7706558 0.0053894081 -0.0017547052 0.013681217 0.0042417125 -2.7706558 0 948900 -2.7706558 -2.7706558 0.00076867483 -1.4639238e-05 0.0036640799 -0.0013434162 -2.7706558 0 948968 -2.7706558 -2.7706558 -4.8782125e-05 3.5102284e-05 -0.00064862005 0.00046717139 -2.7706558 0 Loop time of 1.30411 on 1 procs for 525 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7706208353 -2.77065582864 -2.77065582864 Force two-norm initial, final = 0.0120675 1.11956e-06 Force max component initial, final = 0.0104376 8.98049e-07 Final line search alpha, max atom move = 1 8.98049e-07 Iterations, force evaluations = 525 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2313 | 1.2313 | 1.2313 | 0.0 | 94.41 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 2.02 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.04 Other | | 0.045 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 948968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948968 -2.7706949 -2.7706949 -0.18330874 -3.5689995 3.2145716 -0.19549832 -2.7706949 0 949000 -2.7706956 -2.7706956 -0.006792244 -0.0052991959 -0.0047924932 -0.010285043 -2.7706956 0 949100 -2.7706956 -2.7706956 8.1861464e-05 0.00054830667 0.00011355752 -0.0004162798 -2.7706956 0 949200 -2.7706956 -2.7706956 -0.00028266548 -0.0013239494 -0.0004350385 0.00091099142 -2.7706956 0 949300 -2.7706956 -2.7706956 -1.4341231e-09 6.4726619e-05 5.6329896e-05 -0.00012106082 -2.7706956 0 949324 -2.7706956 -2.7706956 1.8269772e-07 -2.948017e-07 1.5106244e-07 6.918324e-07 -2.7706956 0 Loop time of 0.756924 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 = -2.77069485449 -2.77069561146 -2.77069561146 Force two-norm initial, final = 0.00665706 1.26988e-08 Force max component initial, final = 0.00494207 2.39415e-09 Final line search alpha, max atom move = 0.5 1.19707e-09 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71639 | 0.71639 | 0.71639 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095642 | 0.0095642 | 0.0095642 | 0.0 | 1.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.04 Other | | 0.03056 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 949324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949324 -2.7700596 -2.7700596 2.2112494 -3.7121652 3.8326326 6.5132807 -2.7700596 0 949400 -2.7700819 -2.7700819 0.14833725 0.068787945 0.11718016 0.25904365 -2.7700819 0 949500 -2.770082 -2.770082 -0.0016900485 0.0049589004 -0.005026657 -0.0050023888 -2.770082 0 949600 -2.770082 -2.770082 -0.00025157165 -0.00080912972 0.00055422435 -0.00049980957 -2.770082 0 949676 -2.770082 -2.770082 -8.0659754e-05 -3.7673877e-05 -4.9779592e-05 -0.00015452579 -2.770082 0 Loop time of 0.89472 on 1 procs for 352 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77005957577 -2.7700819547 -2.7700819547 Force two-norm initial, final = 0.0119325 2.6101e-07 Force max component initial, final = 0.00901898 2.13962e-07 Final line search alpha, max atom move = 1 2.13962e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.853 | 0.853 | 0.853 | 0.0 | 95.34 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.09 Comm | 0.0096185 | 0.0096185 | 0.0096185 | 0.0 | 1.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.04 Other | | 0.03084 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949676 -2.7689915 -2.7689915 4.0304869 -3.0954857 4.0313948 11.155552 -2.7689915 0 949700 -2.7690514 -2.7690514 -0.082595556 0.10049966 -0.23623134 -0.11205499 -2.7690514 0 949800 -2.7690579 -2.7690579 0.15522836 0.23505631 0.053673582 0.17695518 -2.7690579 0 949900 -2.7690579 -2.7690579 0.0025872605 0.014241343 -0.0027815768 -0.0036979842 -2.7690579 0 950000 -2.7690579 -2.7690579 -0.0046770366 0.0060584171 -0.011822364 -0.0082671636 -2.7690579 0 950100 -2.7690579 -2.7690579 0.0026997753 0.00319022 0.0028610985 0.0020480073 -2.7690579 0 950200 -2.7690579 -2.7690579 0.00044324348 0.00025791255 0.00069528962 0.00037652826 -2.7690579 0 950300 -2.7690579 -2.7690579 0.00016986856 5.0784037e-05 0.00020731415 0.00025150749 -2.7690579 0 950380 -2.7690579 -2.7690579 5.1204974e-06 1.2306461e-05 1.3909698e-05 -1.0854667e-05 -2.7690579 0 Loop time of 1.4746 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 = -2.76899149641 -2.76905793837 -2.76905793837 Force two-norm initial, final = 0.0175203 4.84037e-08 Force max component initial, final = 0.0154493 1.92667e-08 Final line search alpha, max atom move = 0.5 9.63334e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.395 | 1.395 | 1.395 | 0.0 | 94.60 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.05 Comm | 0.018717 | 0.018717 | 0.018717 | 0.0 | 1.27 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.05 Other | | 0.05925 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950380 -2.7677811 -2.7677811 4.571753 -3.2174711 3.8191077 13.113622 -2.7677811 0 950400 -2.7678554 -2.7678554 0.26710983 2.372094 -2.6717652 1.1010007 -2.7678554 0 950500 -2.767863 -2.767863 -0.0017930263 0.0058624649 -0.013859894 0.0026183506 -2.767863 0 950600 -2.767863 -2.767863 0.0020864216 0.0029770724 0.00048944014 0.0027927524 -2.767863 0 950700 -2.767863 -2.767863 5.2944989e-06 4.0867112e-05 -3.866282e-05 1.3679204e-05 -2.767863 0 950735 -2.767863 -2.767863 -1.2733593e-07 3.1357115e-08 -4.7341438e-07 6.004948e-08 -2.767863 0 Loop time of 0.932967 on 1 procs for 355 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76778112001 -2.76786303461 -2.76786303461 Force two-norm initial, final = 0.020083 6.12814e-08 Force max component initial, final = 0.0181662 1.34349e-08 Final line search alpha, max atom move = 0.5 6.71743e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88951 | 0.88951 | 0.88951 | 0.0 | 95.34 Neigh | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.19 Comm | 0.0099921 | 0.0099921 | 0.0099921 | 0.0 | 1.07 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.04 Other | | 0.03126 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950735 -2.7665879 -2.7665879 4.605558 -2.7682199 3.3871228 13.197771 -2.7665879 0 950800 -2.7666664 -2.7666664 -0.26759843 -0.19746715 -0.36037569 -0.24495245 -2.7666664 0 950900 -2.7666677 -2.7666677 -0.022862814 0.12975239 0.036077681 -0.23441852 -2.7666677 0 951000 -2.7666684 -2.7666684 0.015955737 -0.091541673 -0.069759629 0.20916851 -2.7666684 0 951100 -2.7666689 -2.7666689 -0.045694115 -0.14420549 -0.00357079 0.010693938 -2.7666689 0 951200 -2.7666694 -2.7666694 0.0065577856 -0.01799304 0.016186428 0.021479968 -2.7666694 0 951300 -2.7666694 -2.7666694 0.005535596 0.001837214 0.00609593 0.008673644 -2.7666694 0 951400 -2.7666694 -2.7666694 0.0064027346 0.0081212331 0.0045259835 0.0065609871 -2.7666694 0 951500 -2.7666694 -2.7666694 0.00057222733 0.00015497788 0.00070751375 0.00085419035 -2.7666694 0 951600 -2.7666694 -2.7666694 -9.4625446e-06 -1.9975912e-05 -7.6633856e-06 -7.4833587e-07 -2.7666694 0 951691 -2.7666694 -2.7666694 -9.4620229e-08 -1.0738748e-07 -8.131514e-08 -9.5158071e-08 -2.7666694 0 Loop time of 2.05734 on 1 procs for 956 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 = -2.76658792094 -2.7666693841 -2.7666693841 Force two-norm initial, final = 0.0199126 2.4564e-10 Force max component initial, final = 0.018288 1.48869e-10 Final line search alpha, max atom move = 1 1.48869e-10 Iterations, force evaluations = 956 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9495 | 1.9495 | 1.9495 | 0.0 | 94.76 Neigh | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.10 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 1.22 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.04 Other | | 0.07969 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951691 -2.7655242 -2.7655242 4.1667411 -2.2775482 2.83185 11.945921 -2.7655242 0 951700 -2.7655716 -2.7655716 -1.5965704 2.4455662 -3.2453091 -3.9899683 -2.7655716 0 951800 -2.7655892 -2.7655892 0.12493731 -0.03201942 -0.027627304 0.43445866 -2.7655892 0 951900 -2.7655904 -2.7655904 -0.11192652 -0.12976846 -0.15704869 -0.048962417 -2.7655904 0 952000 -2.7655904 -2.7655904 -0.0072322732 0.010821015 0.024036522 -0.056554356 -2.7655904 0 952100 -2.7655905 -2.7655905 0.025573455 0.040844406 0.030912183 0.0049637766 -2.7655905 0 952200 -2.7655905 -2.7655905 -0.00013441959 -0.014929675 0.0086955822 0.0058308342 -2.7655905 0 952300 -2.7655905 -2.7655905 -0.00015190205 -0.00056824679 0.00045065258 -0.00033811195 -2.7655905 0 952397 -2.7655905 -2.7655905 -5.7266031e-08 3.8658684e-07 9.9219229e-07 -1.5505772e-06 -2.7655905 0 Loop time of 1.86991 on 1 procs for 706 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76552417703 -2.76559045689 -2.76559045689 Force two-norm initial, final = 0.0178861 3.57935e-08 Force max component initial, final = 0.0165583 6.78636e-09 Final line search alpha, max atom move = 0.5 3.39318e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 93.39 Neigh | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.09 Comm | 0.030932 | 0.030932 | 0.030932 | 0.0 | 1.65 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.04 Other | | 0.09025 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952397 -2.7646506 -2.7646506 3.2710608 -2.0936504 2.0619028 9.8449301 -2.7646506 0 952400 -2.7646559 -2.7646559 3.6192187 2.0145804 0.3402154 8.5028604 -2.7646559 0 952500 -2.7646952 -2.7646952 -0.068631753 -0.014933776 -0.2676182 0.076656712 -2.7646952 0 952600 -2.7646957 -2.7646957 -0.032122874 -0.02246313 -0.044021363 -0.029884128 -2.7646957 0 952700 -2.7646957 -2.7646957 -0.0019645695 0.011102448 -0.017020741 2.4584486e-05 -2.7646957 0 952800 -2.7646957 -2.7646957 -0.016316758 -0.019081925 -0.019068127 -0.010800222 -2.7646957 0 952900 -2.7646957 -2.7646957 0.0003761523 -0.0006561968 -0.00053979636 0.0023244501 -2.7646957 0 953000 -2.7646957 -2.7646957 0.00083564622 0.0015729016 0.001451377 -0.00051733994 -2.7646957 0 953100 -2.7646957 -2.7646957 9.3227426e-07 3.2285753e-05 2.9732939e-05 -5.9221869e-05 -2.7646957 0 953175 -2.7646957 -2.7646957 8.9718573e-06 1.0482584e-05 3.9301046e-06 1.2502884e-05 -2.7646957 0 Loop time of 1.72586 on 1 procs for 778 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76465061907 -2.76469567848 -2.76469567848 Force two-norm initial, final = 0.0147143 2.43997e-08 Force max component initial, final = 0.0136499 1.73346e-08 Final line search alpha, max atom move = 1 1.73346e-08 Iterations, force evaluations = 778 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6228 | 1.6228 | 1.6228 | 0.0 | 94.03 Neigh | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 0.12 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 1.18 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.04 Other | | 0.07973 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953175 -2.763988 -2.763988 2.779518 -1.0629926 1.8568898 7.5446568 -2.763988 0 953200 -2.7640131 -2.7640131 0.68952515 -0.25728242 1.0954339 1.2304239 -2.7640131 0 953300 -2.7640146 -2.7640146 -0.059015613 -0.076364213 -0.098699438 -0.001983189 -2.7640146 0 953400 -2.7640146 -2.7640146 -0.0012751731 0.0012348314 0.0015485573 -0.0066089081 -2.7640146 0 953500 -2.7640146 -2.7640146 0.0072641832 0.007107958 0.0071228732 0.0075617185 -2.7640146 0 953600 -2.7640146 -2.7640146 -3.6244132e-05 -0.00014796098 -1.9014279e-05 5.8242858e-05 -2.7640146 0 953700 -2.7640146 -2.7640146 -0.00014959431 -0.00014315336 -0.00017555515 -0.00013007441 -2.7640146 0 953711 -2.7640146 -2.7640146 -0.00010654017 -0.00014887799 -2.5362309e-05 -0.00014538022 -2.7640146 0 Loop time of 1.32634 on 1 procs for 536 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76398803652 -2.76401462667 -2.76401462667 Force two-norm initial, final = 0.011231 2.92017e-07 Force max component initial, final = 0.010463 2.06512e-07 Final line search alpha, max atom move = 1 2.06512e-07 Iterations, force evaluations = 536 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 95.19 Neigh | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.14 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 1.10 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.04 Other | | 0.04666 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953711 -2.7635545 -2.7635545 1.6887386 -0.82161661 1.0335866 4.8542459 -2.7635545 0 953800 -2.7635656 -2.7635656 0.0033722297 -0.076243884 0.058834981 0.027525592 -2.7635656 0 953900 -2.7635656 -2.7635656 -0.022189522 0.00026728973 -0.036099567 -0.030736289 -2.7635656 0 954000 -2.7635656 -2.7635656 4.030643e-05 -2.4051555e-05 0.00017737609 -3.2405243e-05 -2.7635656 0 954026 -2.7635656 -2.7635656 -9.0462481e-06 -3.1557979e-05 -1.9225514e-05 2.3644749e-05 -2.7635656 0 Loop time of 0.796383 on 1 procs for 315 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76355454211 -2.76356563681 -2.76356563681 Force two-norm initial, final = 0.0072035 6.68893e-08 Force max component initial, final = 0.00673321 4.37796e-08 Final line search alpha, max atom move = 1 4.37796e-08 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76222 | 0.76222 | 0.76222 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080626 | 0.0080626 | 0.0080626 | 0.0 | 1.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.04 Other | | 0.02575 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 954026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954026 -2.7633613 -2.7633613 0.57375585 -0.32464076 -0.041878934 2.0877872 -2.7633613 0 954100 -2.7633633 -2.7633633 0.031051944 -0.012616547 0.033282524 0.072489855 -2.7633633 0 954200 -2.7633634 -2.7633634 0.010317181 0.029928888 0.0087997318 -0.007777076 -2.7633634 0 954300 -2.7633634 -2.7633634 -0.0089339337 -0.0082119221 -0.0065085649 -0.012081314 -2.7633634 0 954392 -2.7633634 -2.7633634 -7.6632688e-07 -4.2323327e-06 5.9602079e-06 -4.0268559e-06 -2.7633634 0 Loop time of 0.735818 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 = -2.76336128292 -2.76336336611 -2.76336336611 Force two-norm initial, final = 0.0030303 5.23627e-08 Force max component initial, final = 0.00289627 1.05642e-08 Final line search alpha, max atom move = 0.5 5.28211e-09 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69687 | 0.69687 | 0.69687 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092702 | 0.0092702 | 0.0092702 | 0.0 | 1.26 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.05 Other | | 0.02928 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954392 -2.7634041 -2.7634041 -0.16753985 0.097931548 -0.094803391 -0.5057477 -2.7634041 0 954400 -2.7634042 -2.7634042 -0.083917262 -0.091028503 -0.067265002 -0.093458281 -2.7634042 0 954500 -2.7634042 -2.7634042 0.021281031 0.026768718 0.013278713 0.023795663 -2.7634042 0 954600 -2.7634042 -2.7634042 -0.00038640886 0.00046719995 0.00077970264 -0.0024061292 -2.7634042 0 954700 -2.7634042 -2.7634042 -0.0012541804 -0.0015433613 -0.0025209434 0.00030176346 -2.7634042 0 954800 -2.7634042 -2.7634042 -8.1172121e-05 -0.00019832448 -3.8213992e-05 -6.977895e-06 -2.7634042 0 954900 -2.7634042 -2.7634042 -1.2150071e-05 -1.5346044e-05 -6.7494762e-06 -1.4354694e-05 -2.7634042 0 954914 -2.7634042 -2.7634042 -9.9026968e-05 -0.00011094703 -2.8884853e-05 -0.00015724902 -2.7634042 0 Loop time of 1.1315 on 1 procs for 522 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 = -2.76340411446 -2.76340424061 -2.76340424061 Force two-norm initial, final = 0.000750585 2.70396e-07 Force max component initial, final = 0.000701627 2.18153e-07 Final line search alpha, max atom move = 1 2.18153e-07 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 1.20 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.04 Other | | 0.04369 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954914 -2.7636755 -2.7636755 -0.87275247 0.60958446 -0.22705988 -3.000782 -2.7636755 0 955000 -2.76368 -2.76368 -0.019174979 -0.0026454919 -0.064141004 0.0092615587 -2.76368 0 955100 -2.76368 -2.76368 -8.5296032e-05 -0.0041663857 0.0044343474 -0.00052384977 -2.76368 0 955200 -2.76368 -2.76368 0.00022980275 9.3592044e-05 0.00052622547 6.9590727e-05 -2.76368 0 955242 -2.76368 -2.76368 -8.5923207e-07 1.8914585e-05 -2.0785591e-05 -7.0669061e-07 -2.76368 0 Loop time of 0.698488 on 1 procs for 328 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 = -2.76367554221 -2.76368004997 -2.76368004997 Force two-norm initial, final = 0.00440255 5.90937e-08 Force max component initial, final = 0.00416295 2.88335e-08 Final line search alpha, max atom move = 1 2.88335e-08 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66093 | 0.66093 | 0.66093 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089221 | 0.0089221 | 0.0089221 | 0.0 | 1.28 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.05 Other | | 0.02825 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955242 -2.7641722 -2.7641722 -2.0679881 0.7320891 -1.3673067 -5.5687466 -2.7641722 0 955300 -2.7641875 -2.7641875 0.12420407 0.28531749 0.11556535 -0.028270621 -2.7641875 0 955400 -2.764188 -2.764188 0.052444209 0.059091266 0.014379539 0.083861822 -2.764188 0 955500 -2.764188 -2.764188 0.0032582154 -0.010972857 0.014619161 0.0061283423 -2.764188 0 955600 -2.764188 -2.764188 -0.00024316826 0.00087192175 -0.0034771048 0.0018756783 -2.764188 0 955700 -2.764188 -2.764188 0.00037638322 0.0013551061 0.0006987166 -0.00092467304 -2.764188 0 955791 -2.764188 -2.764188 3.9554568e-07 5.493387e-07 6.4239436e-07 -5.0960051e-09 -2.764188 0 Loop time of 1.83736 on 1 procs for 549 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76417221493 -2.76418803529 -2.76418803529 Force two-norm initial, final = 0.00828147 1.34077e-09 Force max component initial, final = 0.00772494 8.91007e-10 Final line search alpha, max atom move = 0.5 4.45503e-10 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.73 | 1.73 | 1.73 | 0.0 | 94.16 Neigh | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.06 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 0.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.03 Other | | 0.0907 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 955791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955791 -2.7648907 -2.7648907 -2.6732619 1.3807017 -1.652474 -7.7480132 -2.7648907 0 955800 -2.7649125 -2.7649125 -1.6561605 -1.9004314 -0.29527939 -2.7727706 -2.7649125 0 955900 -2.7649216 -2.7649216 -0.12993621 -0.018600448 -0.24823453 -0.12297366 -2.7649216 0 956000 -2.7649219 -2.7649219 0.00974352 -0.029381822 0.037401982 0.0212104 -2.7649219 0 956100 -2.7649219 -2.7649219 0.010865175 0.027453694 -0.0098408972 0.014982728 -2.7649219 0 956200 -2.7649219 -2.7649219 0.0012854997 0.00088727184 0.0013769497 0.0015922774 -2.7649219 0 956300 -2.7649219 -2.7649219 2.2839288e-05 -0.00026723525 0.00097107287 -0.00063531975 -2.7649219 0 956400 -2.7649219 -2.7649219 -0.00030355916 -0.00012784903 -0.00036060787 -0.00042222058 -2.7649219 0 956497 -2.7649219 -2.7649219 7.9685526e-10 7.6251145e-07 -8.9112515e-07 1.3100427e-07 -2.7649219 0 Loop time of 1.71157 on 1 procs for 706 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76489066711 -2.76492192237 -2.76492192237 Force two-norm initial, final = 0.0115219 2.89143e-09 Force max component initial, final = 0.0107463 1.23575e-09 Final line search alpha, max atom move = 0.5 6.17877e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6184 | 1.6184 | 1.6184 | 0.0 | 94.55 Neigh | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.05 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 1.11 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.04 Other | | 0.0726 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 956497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956497 -2.7658173 -2.7658173 -2.8272532 2.5230464 -1.8683186 -9.1364875 -2.7658173 0 956500 -2.7658234 -2.7658234 2.0843058 -6.0404819 4.9205155 7.3728838 -2.7658234 0 956600 -2.7658625 -2.7658625 -0.40136157 -0.44019002 -0.13265411 -0.63124057 -2.7658625 0 956700 -2.7658639 -2.7658639 -0.0088280011 0.1551972 -0.00070667581 -0.18097453 -2.7658639 0 956800 -2.765864 -2.765864 0.031424574 0.09054632 0.013309523 -0.0095821212 -2.765864 0 956900 -2.765864 -2.765864 -0.0016528867 0.0020699406 -0.0073006999 0.00027209922 -2.765864 0 957000 -2.7658641 -2.7658641 -0.0063281311 -0.0077036249 -0.0055036522 -0.0057771161 -2.7658641 0 957081 -2.7658641 -2.7658641 0.00016933971 0.00011601688 0.00015407779 0.00023792445 -2.7658641 0 Loop time of 1.29644 on 1 procs for 584 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 = -2.76581727178 -2.76586405165 -2.76586405165 Force two-norm initial, final = 0.0138619 4.58622e-07 Force max component initial, final = 0.0126696 3.29947e-07 Final line search alpha, max atom move = 1 3.29947e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 94.63 Neigh | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.15 Comm | 0.015973 | 0.015973 | 0.015973 | 0.0 | 1.23 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.04 Other | | 0.051 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957081 -2.7669046 -2.7669046 -3.8597731 2.1710121 -2.6368211 -11.11351 -2.7669046 0 957100 -2.7669618 -2.7669618 -0.29714021 0.3802766 0.57138246 -1.8430797 -2.7669618 0 957200 -2.7669721 -2.7669721 -0.16702352 -0.033001466 -0.59461736 0.12654827 -2.7669721 0 957300 -2.7669724 -2.7669724 0.018693754 0.025435634 0.038582322 -0.0079366933 -2.7669724 0 957400 -2.7669724 -2.7669724 -0.043296891 -0.061422128 -0.029031936 -0.039436609 -2.7669724 0 957500 -2.7669725 -2.7669725 0.00045847838 0.016435217 -0.011897011 -0.0031627712 -2.7669725 0 957600 -2.7669725 -2.7669725 -1.9352756e-05 -5.6059304e-05 -0.00037293431 0.00037093534 -2.7669725 0 957700 -2.7669725 -2.7669725 -6.2558267e-05 -0.00033304852 0.00022539173 -8.0018007e-05 -2.7669725 0 957786 -2.7669725 -2.7669725 7.2554721e-08 -3.690814e-06 1.0210494e-06 2.8874288e-06 -2.7669725 0 Loop time of 1.52139 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 = -2.766904615 -2.76697245656 -2.76697245656 Force two-norm initial, final = 0.0166545 8.05228e-09 Force max component initial, final = 0.0154077 5.11494e-09 Final line search alpha, max atom move = 0.5 2.55747e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 94.51 Neigh | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.12 Comm | 0.019283 | 0.019283 | 0.019283 | 0.0 | 1.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.05 Other | | 0.06159 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957786 -2.768098 -2.768098 -4.1073453 2.5577975 -3.0748945 -11.804939 -2.768098 0 957800 -2.7681607 -2.7681607 0.59451422 0.69527011 0.042700446 1.0455721 -2.7681607 0 957900 -2.7681732 -2.7681732 0.39703808 0.031469571 0.80366147 0.35598319 -2.7681732 0 958000 -2.7681747 -2.7681747 -0.13526742 -0.16093829 -0.065991314 -0.17887267 -2.7681747 0 958100 -2.7681748 -2.7681748 -0.011825822 0.026687008 -0.035654728 -0.026509748 -2.7681748 0 958200 -2.7681748 -2.7681748 0.01402952 0.0042653212 0.024951724 0.012871515 -2.7681748 0 958300 -2.7681748 -2.7681748 -0.021738767 -0.033054937 -0.022848842 -0.00931252 -2.7681748 0 958400 -2.7681748 -2.7681748 0.0036726999 0.0098499305 -0.0022134492 0.0033816183 -2.7681748 0 958500 -2.7681748 -2.7681748 -0.00013764966 -0.00016925339 -0.00027482324 3.1127648e-05 -2.7681748 0 958600 -2.7681748 -2.7681748 0.00017332664 0.00016042738 9.5822834e-05 0.0002637297 -2.7681748 0 958700 -2.7681748 -2.7681748 -1.6925858e-05 5.2769736e-05 -4.9039825e-07 -0.00010305691 -2.7681748 0 958793 -2.7681748 -2.7681748 3.6111384e-07 -3.3517973e-07 2.7427196e-07 1.1442493e-06 -2.7681748 0 Loop time of 2.39179 on 1 procs for 1007 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76809797727 -2.76817480085 -2.76817480085 Force two-norm initial, final = 0.0178462 1.92752e-09 Force max component initial, final = 0.0163613 1.58598e-09 Final line search alpha, max atom move = 1 1.58598e-09 Iterations, force evaluations = 1007 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.265 | 2.265 | 2.265 | 0.0 | 94.70 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.08 Comm | 0.026823 | 0.026823 | 0.026823 | 0.0 | 1.12 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.04 Other | | 0.09697 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958793 -2.7692499 -2.7692499 -3.5241419 3.0721894 -2.9531183 -10.691497 -2.7692499 0 958800 -2.7692962 -2.7692962 -0.026642219 -0.37125957 -0.36367786 0.65501077 -2.7692962 0 958900 -2.7693171 -2.7693171 0.0045983179 0.053208437 0.11537616 -0.15478964 -2.7693171 0 959000 -2.7693171 -2.7693171 0.022328431 0.01800605 -0.0056330325 0.054612276 -2.7693171 0 959100 -2.7693171 -2.7693171 -0.0016439548 -0.0019194161 -0.0013913595 -0.0016210889 -2.7693171 0 959200 -2.7693171 -2.7693171 -6.4445771e-05 0.00014620458 -0.00025476848 -8.4773418e-05 -2.7693171 0 959300 -2.7693171 -2.7693171 -5.1146999e-05 1.6291456e-05 -2.825669e-05 -0.00014147576 -2.7693171 0 959385 -2.7693171 -2.7693171 -1.075709e-06 -2.2656183e-08 -1.0470831e-06 -2.1573878e-06 -2.7693171 0 Loop time of 1.24395 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.76924987807 -2.76931713481 -2.76931713481 Force two-norm initial, final = 0.0164989 4.98223e-09 Force max component initial, final = 0.0148136 2.98936e-09 Final line search alpha, max atom move = 0.5 1.49468e-09 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 94.58 Neigh | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.13 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 1.25 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.05 Other | | 0.04956 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959385 -2.7701646 -2.7701646 -2.9975907 3.2577106 -3.5648491 -8.6856336 -2.7701646 0 959400 -2.7702024 -2.7702024 -0.67657604 -0.034762771 -2.6843 0.6893346 -2.7702024 0 959500 -2.7702093 -2.7702093 -0.19601095 -0.43139654 -0.43287658 0.27624028 -2.7702093 0 959600 -2.7702097 -2.7702097 -0.028056823 -0.06429594 -0.033041759 0.013167228 -2.7702097 0 959700 -2.7702097 -2.7702097 -0.019836716 -0.014654623 -0.039945215 -0.0049103102 -2.7702097 0 959800 -2.7702097 -2.7702097 0.0032096109 0.002838786 -0.0011383028 0.0079283496 -2.7702097 0 959900 -2.7702097 -2.7702097 0.0013659 0.0018136769 0.0016382218 0.00064580134 -2.7702097 0 960000 -2.7702097 -2.7702097 -0.00010542773 0.0010846476 -0.00048437044 -0.00091656037 -2.7702097 0 960078 -2.7702097 -2.7702097 -0.00013365753 7.1588698e-05 -0.00010295009 -0.00036961121 -2.7702097 0 Loop time of 1.44773 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 = -2.77016461228 -2.77020973651 -2.77020973651 Force two-norm initial, final = 0.0141686 5.80178e-07 Force max component initial, final = 0.0120312 5.12005e-07 Final line search alpha, max atom move = 1 5.12005e-07 Iterations, force evaluations = 693 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3693 | 1.3693 | 1.3693 | 0.0 | 94.58 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.11 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 1.27 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.05 Other | | 0.05766 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960078 -2.770587 -2.770587 -1.2831852 3.4979681 -3.4517457 -3.895778 -2.770587 0 960100 -2.7705954 -2.7705954 -0.28528116 -0.48473117 0.4536221 -0.82473442 -2.7705954 0 960200 -2.7705962 -2.7705962 -0.01282599 -0.016327881 -0.043390916 0.021240826 -2.7705962 0 960300 -2.7705962 -2.7705962 -0.0051412191 -0.0025878459 -0.0018698463 -0.010965965 -2.7705962 0 960400 -2.7705962 -2.7705962 -0.00015425093 -0.00017976388 -0.00023263756 -5.0351353e-05 -2.7705962 0 960433 -2.7705962 -2.7705962 2.0009457e-07 3.4603943e-06 4.1480371e-07 -3.2749143e-06 -2.7705962 0 Loop time of 0.754702 on 1 procs for 355 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 = -2.77058703082 -2.77059617736 -2.77059617736 Force two-norm initial, final = 0.00881557 7.09144e-08 Force max component initial, final = 0.00539514 1.43196e-08 Final line search alpha, max atom move = 0.5 7.15979e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71599 | 0.71599 | 0.71599 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091732 | 0.0091732 | 0.0091732 | 0.0 | 1.22 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.05 Other | | 0.0291 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960433 -2.7702648 -2.7702648 1.2316995 3.4831398 -2.9581524 3.170111 -2.7702648 0 960500 -2.7702702 -2.7702702 -0.045837397 -0.10133631 -0.1150001 0.078824224 -2.7702702 0 960600 -2.7702706 -2.7702706 0.06674295 0.09926596 0.080904 0.02005889 -2.7702706 0 960700 -2.7702706 -2.7702706 -0.0012899155 -0.0064150517 -0.0069631336 0.0095084389 -2.7702706 0 960800 -2.7702706 -2.7702706 0.0042966848 0.0023535748 0.0058503578 0.0046861219 -2.7702706 0 960900 -2.7702706 -2.7702706 -0.0028341035 -0.0011416699 -0.0043382222 -0.0030224182 -2.7702706 0 961000 -2.7702706 -2.7702706 0.00061525252 0.0018469495 -0.0016380423 0.0016368503 -2.7702706 0 961100 -2.7702706 -2.7702706 -0.0002517059 -0.00082900684 0.00061293957 -0.00053905042 -2.7702706 0 961167 -2.7702706 -2.7702706 -7.3092142e-08 -5.9456998e-07 1.748577e-07 2.0043586e-07 -2.7702706 0 Loop time of 1.57694 on 1 procs for 734 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 = -2.77026483745 -2.77027060901 -2.77027060901 Force two-norm initial, final = 0.00779984 4.62976e-08 Force max component initial, final = 0.00482328 1.08672e-08 Final line search alpha, max atom move = 0.5 5.43358e-09 Iterations, force evaluations = 734 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4945 | 1.4945 | 1.4945 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 1.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.05 Other | | 0.06202 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961167 -2.7691537 -2.7691537 4.0373883 3.2088496 -2.3123691 11.215684 -2.7691537 0 961200 -2.7692129 -2.7692129 -0.60311613 -0.074367692 -0.9152488 -0.81973189 -2.7692129 0 961300 -2.7692158 -2.7692158 -0.017178994 0.081522714 -0.16004047 0.026980774 -2.7692158 0 961400 -2.7692159 -2.7692159 0.011263642 -0.024541583 0.02814219 0.030190318 -2.7692159 0 961500 -2.7692159 -2.7692159 0.022053307 0.005695509 0.03838044 0.022083972 -2.7692159 0 961600 -2.7692159 -2.7692159 0.0023468937 -0.0015211629 0.0029300761 0.005631768 -2.7692159 0 961700 -2.7692159 -2.7692159 0.0012362748 8.739963e-05 0.00029720923 0.0033242155 -2.7692159 0 961800 -2.7692159 -2.7692159 9.1334677e-05 8.022372e-05 -4.0822893e-05 0.0002346032 -2.7692159 0 961806 -2.7692159 -2.7692159 1.6033152e-05 1.3798565e-05 4.2642289e-06 3.0036662e-05 -2.7692159 0 Loop time of 1.30749 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 = -2.76915371074 -2.76921592936 -2.76921592936 Force two-norm initial, final = 0.0170397 7.4519e-08 Force max component initial, final = 0.0155321 4.15939e-08 Final line search alpha, max atom move = 1 4.15939e-08 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 94.48 Neigh | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.13 Comm | 0.016794 | 0.016794 | 0.016794 | 0.0 | 1.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.05 Other | | 0.05294 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961806 -2.7674372 -2.7674372 6.2481079 1.9018959 -1.3990999 18.241528 -2.7674372 0 961900 -2.7675883 -2.7675883 -0.84177897 -1.2109081 -0.57369383 -0.74073495 -2.7675883 0 962000 -2.7675918 -2.7675918 0.13070329 -0.098351616 0.080947571 0.40951392 -2.7675918 0 962100 -2.767592 -2.767592 0.04017336 0.057975239 0.064654952 -0.0021101091 -2.767592 0 962200 -2.767592 -2.767592 0.023838185 -0.020614776 0.052547526 0.039581804 -2.767592 0 962300 -2.767592 -2.767592 0.00040861582 0.00095177504 -0.00040846771 0.00068254014 -2.767592 0 962400 -2.767592 -2.767592 0.00016135492 8.1906783e-05 -2.3370676e-05 0.00042552865 -2.767592 0 962467 -2.767592 -2.767592 -3.9563315e-05 -8.4791409e-05 4.0904806e-05 -7.4803342e-05 -2.767592 0 Loop time of 2.20498 on 1 procs for 661 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7674371806 -2.76759201758 -2.76759201758 Force two-norm initial, final = 0.0264378 1.8671e-07 Force max component initial, final = 0.0252682 1.17507e-07 Final line search alpha, max atom move = 1 1.17507e-07 Iterations, force evaluations = 661 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0662 | 2.0662 | 2.0662 | 0.0 | 93.71 Neigh | 0.0043054 | 0.0043054 | 0.0043054 | 0.0 | 0.20 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.03 Other | | 0.1156 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 962467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962467 -2.7654128 -2.7654128 7.9042019 1.3569464 -0.61278221 22.968442 -2.7654128 0 962500 -2.765635 -2.765635 0.9558227 -0.58205916 1.7926792 1.6568481 -2.765635 0 962600 -2.7656461 -2.7656461 -0.31254966 -0.12868544 -0.52179074 -0.28717281 -2.7656461 0 962700 -2.7656462 -2.7656462 -0.028477713 -0.0724172 4.7269343e-05 -0.01306321 -2.7656462 0 962800 -2.7656462 -2.7656462 0.0013345785 0.010900511 -0.0014782624 -0.0054185133 -2.7656462 0 962900 -2.7656462 -2.7656462 6.3056978e-05 9.3757835e-05 9.6722791e-05 -1.3096925e-06 -2.7656462 0 962991 -2.7656462 -2.7656462 5.9640858e-06 2.1074935e-06 1.5784313e-06 1.4206333e-05 -2.7656462 0 Loop time of 1.15968 on 1 procs for 524 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 = -2.7654128341 -2.76564620574 -2.76564620574 Force two-norm initial, final = 0.0330788 2.07669e-08 Force max component initial, final = 0.0318283 1.96845e-08 Final line search alpha, max atom move = 1 1.96845e-08 Iterations, force evaluations = 524 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 93.24 Neigh | 0.0040596 | 0.0040596 | 0.0040596 | 0.0 | 0.35 Comm | 0.01402 | 0.01402 | 0.01402 | 0.0 | 1.21 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.04 Other | | 0.05967 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 962991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962991 -2.7633522 -2.7633522 8.7535899 1.0424481 0.2213149 24.997007 -2.7633522 0 963000 -2.763563 -2.763563 0.21822694 -5.5668919 -6.2576499 12.479223 -2.763563 0 963100 -2.7636186 -2.7636186 -0.20230661 -0.28818374 -0.46262885 0.14389274 -2.7636186 0 963200 -2.7636191 -2.7636191 0.038235665 0.081837834 0.039944978 -0.0070758163 -2.7636191 0 963300 -2.7636193 -2.7636193 -0.03408828 -0.027867992 -0.061475283 -0.012921566 -2.7636193 0 963400 -2.7636193 -2.7636193 0.019909876 -0.010022841 0.049887122 0.019865348 -2.7636193 0 963500 -2.7636193 -2.7636193 0.001670795 -0.00093251017 0.0035398418 0.0024050535 -2.7636193 0 963600 -2.7636193 -2.7636193 6.2240673e-05 6.5286044e-06 0.00010653672 7.3656699e-05 -2.7636193 0 963697 -2.7636193 -2.7636193 1.2590298e-08 -3.8113498e-07 -2.0448026e-06 2.4637085e-06 -2.7636193 0 Loop time of 1.4719 on 1 procs for 706 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 = -2.76335220297 -2.76361933803 -2.76361933803 Force two-norm initial, final = 0.0359398 1.05025e-08 Force max component initial, final = 0.0346566 3.4156e-09 Final line search alpha, max atom move = 0.5 1.7078e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3908 | 1.3908 | 1.3908 | 0.0 | 94.49 Neigh | 0.0033948 | 0.0033948 | 0.0033948 | 0.0 | 0.23 Comm | 0.01847 | 0.01847 | 0.01847 | 0.0 | 1.25 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.04 Other | | 0.05853 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 963697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963697 -2.7614242 -2.7614242 8.1444151 -0.27723808 0.16065079 24.549833 -2.7614242 0 963700 -2.761456 -2.761456 9.2219769 4.0955888 1.8578763 21.712466 -2.761456 0 963800 -2.7616743 -2.7616743 -0.040131985 0.1774525 -0.32845269 0.030604235 -2.7616743 0 963900 -2.7616779 -2.7616779 -0.19817562 -0.28362021 -0.20760022 -0.10330644 -2.7616779 0 964000 -2.7616784 -2.7616784 0.0005159424 0.0035407011 0.00041901725 -0.0024118912 -2.7616784 0 964100 -2.7616784 -2.7616784 -0.00072150678 0.0076628484 -0.0072168604 -0.0026105083 -2.7616784 0 964198 -2.7616784 -2.7616784 -5.8445668e-05 -4.2401401e-05 -6.6884047e-05 -6.6051557e-05 -2.7616784 0 Loop time of 1.09228 on 1 procs for 501 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 = -2.76142416649 -2.76167839943 -2.76167839943 Force two-norm initial, final = 0.0352513 1.45784e-07 Force max component initial, final = 0.034056 9.28302e-08 Final line search alpha, max atom move = 1 9.28302e-08 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0358 | 1.0358 | 1.0358 | 0.0 | 94.83 Neigh | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.17 Comm | 0.012927 | 0.012927 | 0.012927 | 0.0 | 1.18 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.04 Other | | 0.04107 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 964198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964198 -2.7597024 -2.7597024 7.6294764 -0.90075124 0.50896765 23.280213 -2.7597024 0 964200 -2.7597172 -2.7597172 0.42305917 2.3692673 2.2863381 -3.3864279 -2.7597172 0 964300 -2.7599235 -2.7599235 0.086931718 -0.060624846 0.082067759 0.23935224 -2.7599235 0 964400 -2.7599237 -2.7599237 0.024265387 0.02125018 0.037793627 0.013752355 -2.7599237 0 964500 -2.7599237 -2.7599237 0.00080067035 0.0017901366 0.00082336407 -0.00021148956 -2.7599237 0 964509 -2.7599237 -2.7599237 -0.00040944135 -0.00060234809 -0.000480498 -0.00014547797 -2.7599237 0 Loop time of 1.24391 on 1 procs for 311 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75970236331 -2.75992366626 -2.75992366626 Force two-norm initial, final = 0.033407 1.3971e-06 Force max component initial, final = 0.032313 8.36594e-07 Final line search alpha, max atom move = 1 8.36594e-07 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1667 | 1.1667 | 1.1667 | 0.0 | 93.79 Neigh | 0.026498 | 0.026498 | 0.026498 | 0.0 | 2.13 Comm | 0.0083854 | 0.0083854 | 0.0083854 | 0.0 | 0.67 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.03 Other | | 0.0419 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 964509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964509 -2.7603978 -2.7603978 -1.647147 -0.072455493 0.68005935 -5.5490449 -2.7603978 0 964600 -2.760413 -2.760413 0.021458305 -0.10649472 0.076814456 0.094055176 -2.760413 0 964700 -2.7604131 -2.7604131 0.016120948 0.027111663 0.0080537062 0.013197474 -2.7604131 0 964800 -2.7604131 -2.7604131 -0.0011481211 0.0011931108 0.003335502 -0.0079729761 -2.7604131 0 964900 -2.7604131 -2.7604131 -0.00076911277 -0.00072646767 -0.0008017181 -0.00077915254 -2.7604131 0 965000 -2.7604131 -2.7604131 -9.0585327e-05 -0.00021364008 7.9212838e-05 -0.00013732874 -2.7604131 0 965100 -2.7604131 -2.7604131 -9.3783435e-06 -8.7167486e-06 -3.2145022e-05 1.272674e-05 -2.7604131 0 965200 -2.7604131 -2.7604131 -1.0835413e-05 1.8075136e-05 1.2869942e-05 -6.3451316e-05 -2.7604131 0 965215 -2.7604131 -2.7604131 -3.5600864e-08 -2.4517683e-06 -6.3800502e-07 2.9829708e-06 -2.7604131 0 Loop time of 2.52885 on 1 procs for 706 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76039778292 -2.76041306161 -2.76041306161 Force two-norm initial, final = 0.00801782 3.40341e-08 Force max component initial, final = 0.00770624 7.85942e-09 Final line search alpha, max atom move = 0.5 3.92971e-09 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4261 | 2.4261 | 2.4261 | 0.0 | 95.94 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.03 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.72 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.03 Other | | 0.08285 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965215 -2.758713 -2.758713 6.3165408 -1.4562115 0.35360375 20.05223 -2.758713 0 965300 -2.7588772 -2.7588772 -0.30137135 0.15919114 -0.16791845 -0.89538674 -2.7588772 0 965400 -2.7588817 -2.7588817 0.34998366 0.49984086 0.32356008 0.22655004 -2.7588817 0 965500 -2.7588818 -2.7588818 0.0012761274 0.01704885 0.033426024 -0.046646492 -2.7588818 0 965600 -2.7588819 -2.7588819 0.0080508666 -0.00017528153 0.029433795 -0.0051059138 -2.7588819 0 965700 -2.7588819 -2.7588819 0.010705335 0.016045086 0.0044723732 0.011598546 -2.7588819 0 965800 -2.7588819 -2.7588819 0.0024712007 -0.0045312446 0.0061505221 0.0057943246 -2.7588819 0 965900 -2.7588819 -2.7588819 -0.00083617549 -0.0017583312 -0.000851571 0.00010137575 -2.7588819 0 966000 -2.7588819 -2.7588819 -0.00026293323 -0.0011326376 -0.00026565276 0.00060949064 -2.7588819 0 966100 -2.7588819 -2.7588819 6.3442811e-05 1.5887416e-05 0.00012608908 4.8351936e-05 -2.7588819 0 966200 -2.7588819 -2.7588819 -1.5826986e-05 -7.5413498e-06 -2.5584257e-05 -1.4355352e-05 -2.7588819 0 966225 -2.7588819 -2.7588819 -3.5097522e-06 1.0039422e-05 -1.0356143e-05 -1.0212535e-05 -2.7588819 0 Loop time of 2.27213 on 1 procs for 1010 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75871301315 -2.75888188797 -2.75888188797 Force two-norm initial, final = 0.0288466 2.46891e-08 Force max component initial, final = 0.0278437 1.43861e-08 Final line search alpha, max atom move = 1 1.43861e-08 Iterations, force evaluations = 1010 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0928 | 2.0928 | 2.0928 | 0.0 | 92.11 Neigh | 0.0023942 | 0.0023942 | 0.0023942 | 0.0 | 0.11 Comm | 0.04113 | 0.04113 | 0.04113 | 0.0 | 1.81 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.04 Other | | 0.1346 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 966225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966225 -2.7574431 -2.7574431 5.5689895 -1.1837242 0.44044822 17.450245 -2.7574431 0 966300 -2.7575709 -2.7575709 -0.44967596 -0.78575141 -0.39668435 -0.16659212 -2.7575709 0 966400 -2.7575714 -2.7575714 0.0064993057 -0.018339938 0.0024670242 0.035370831 -2.7575714 0 966500 -2.7575715 -2.7575715 0.0011068178 0.00081618376 0.0016182918 0.00088597795 -2.7575715 0 966580 -2.7575715 -2.7575715 -5.6509089e-08 -4.2726312e-07 4.9582674e-07 -2.3809088e-07 -2.7575715 0 Loop time of 0.762323 on 1 procs for 355 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 = -2.7574430971 -2.75757145767 -2.75757145767 Force two-norm initial, final = 0.0250912 5.18966e-08 Force max component initial, final = 0.024242 9.76061e-09 Final line search alpha, max atom move = 0.5 4.88031e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72063 | 0.72063 | 0.72063 | 0.0 | 94.53 Neigh | 0.0023878 | 0.0023878 | 0.0023878 | 0.0 | 0.31 Comm | 0.0093174 | 0.0093174 | 0.0093174 | 0.0 | 1.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.05 Other | | 0.0296 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 966580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966580 -2.7563953 -2.7563953 4.2556448 -1.4351996 0.15281347 14.049321 -2.7563953 0 966600 -2.7564753 -2.7564753 0.083213048 -0.10189527 0.35594864 -0.0044142256 -2.7564753 0 966700 -2.7564838 -2.7564838 -0.0095524614 -0.0091512143 0.013760486 -0.033266656 -2.7564838 0 966800 -2.7564839 -2.7564839 0.036821776 0.067276374 0.038885454 0.0043035004 -2.7564839 0 966900 -2.7564839 -2.7564839 0.003301167 -0.0071268594 0.0043106868 0.012719674 -2.7564839 0 967000 -2.7564839 -2.7564839 -3.5706061e-05 -5.1372107e-05 -0.00099795999 0.00094221391 -2.7564839 0 967100 -2.7564839 -2.7564839 -0.00010898874 -0.00013676724 0.00029311194 -0.00048331091 -2.7564839 0 967200 -2.7564839 -2.7564839 -0.00019609942 -0.00017538358 -0.00027030864 -0.00014260605 -2.7564839 0 967286 -2.7564839 -2.7564839 1.3793362e-08 -1.5489332e-05 -5.4728619e-06 2.1003574e-05 -2.7564839 0 Loop time of 1.48401 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 = -2.75639526329 -2.75648387472 -2.75648387472 Force two-norm initial, final = 0.0202804 1.57313e-07 Force max component initial, final = 0.0195257 3.59949e-08 Final line search alpha, max atom move = 0.5 1.79974e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 94.66 Neigh | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.16 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 1.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.05 Other | | 0.05784 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 967286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967286 -2.7555652 -2.7555652 3.3027808 -1.2907908 0.074083854 11.125049 -2.7555652 0 967300 -2.7556122 -2.7556122 0.83161387 0.84428851 0.81153808 0.83901501 -2.7556122 0 967400 -2.7556208 -2.7556208 0.018418106 0.038283335 0.0012834688 0.015687516 -2.7556208 0 967500 -2.7556209 -2.7556209 -0.017704317 -0.026800488 -0.008602733 -0.017709731 -2.7556209 0 967600 -2.7556209 -2.7556209 0.00023619359 -0.0068970884 0.012455397 -0.0048497277 -2.7556209 0 967700 -2.7556209 -2.7556209 -4.2499023e-05 -2.5528146e-05 -0.00015011785 4.8148926e-05 -2.7556209 0 967800 -2.7556209 -2.7556209 2.3555021e-06 -2.2845387e-05 -6.4430041e-06 3.6354897e-05 -2.7556209 0 967900 -2.7556209 -2.7556209 2.4637932e-06 -2.5178763e-07 3.1960018e-06 4.4471654e-06 -2.7556209 0 967941 -2.7556209 -2.7556209 6.125356e-06 5.8785478e-06 1.0371582e-05 2.1259382e-06 -2.7556209 0 Loop time of 1.43569 on 1 procs for 655 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75556517534 -2.75562086594 -2.75562086594 Force two-norm initial, final = 0.0160863 1.72085e-08 Force max component initial, final = 0.0154671 1.44232e-08 Final line search alpha, max atom move = 1 1.44232e-08 Iterations, force evaluations = 655 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 95.06 Neigh | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.14 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 1.14 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.04 Other | | 0.0518 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967941 -2.7549366 -2.7549366 2.754121 -0.79666007 0.22797772 8.8310455 -2.7549366 0 968000 -2.7549702 -2.7549702 -0.46088459 -0.35508582 -0.93979154 -0.0877764 -2.7549702 0 968100 -2.7549706 -2.7549706 -0.0015823309 0.003083098 0.0057004332 -0.013530524 -2.7549706 0 968200 -2.7549706 -2.7549706 -0.0037393737 -0.0094035035 -0.0027174734 0.0009028559 -2.7549706 0 968300 -2.7549706 -2.7549706 -2.1490127e-06 0.0002551038 0.00018276034 -0.00044431118 -2.7549706 0 968400 -2.7549706 -2.7549706 -4.9246757e-05 -1.788994e-05 -6.1941013e-05 -6.7909319e-05 -2.7549706 0 968500 -2.7549706 -2.7549706 -5.7793483e-05 -2.5042318e-05 -4.2829581e-05 -0.00010550855 -2.7549706 0 968600 -2.7549706 -2.7549706 -1.3994592e-05 -5.0044091e-05 2.8624905e-05 -2.056459e-05 -2.7549706 0 968645 -2.7549706 -2.7549706 -2.1724553e-06 -9.3969036e-06 -4.5856547e-06 7.4651925e-06 -2.7549706 0 Loop time of 1.65583 on 1 procs for 704 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75493659337 -2.75497059001 -2.75497059001 Force two-norm initial, final = 0.0127129 2.29324e-08 Force max component initial, final = 0.0122812 1.30713e-08 Final line search alpha, max atom move = 0.5 6.53566e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5656 | 1.5656 | 1.5656 | 0.0 | 94.55 Neigh | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 0.13 Comm | 0.030132 | 0.030132 | 0.030132 | 0.0 | 1.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.04 Other | | 0.05721 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968645 -2.7545072 -2.7545072 1.8809982 -0.56446668 0.15259864 6.0548627 -2.7545072 0 968700 -2.7545231 -2.7545231 -0.061518596 -0.00014693541 0.21550976 -0.39991862 -2.7545231 0 968800 -2.7545234 -2.7545234 0.0023890656 -0.0036284439 0.0030999005 0.0076957403 -2.7545234 0 968900 -2.7545234 -2.7545234 0.00032415226 -0.00037086021 0.0034329487 -0.0020896317 -2.7545234 0 968999 -2.7545234 -2.7545234 -3.0694802e-06 -3.574734e-06 5.9846885e-05 -6.5480591e-05 -2.7545234 0 Loop time of 0.948626 on 1 procs for 354 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75450720269 -2.75452343379 -2.75452343379 Force two-norm initial, final = 0.00871775 1.35776e-07 Force max component initial, final = 0.0084223 9.10836e-08 Final line search alpha, max atom move = 0.5 4.55418e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89794 | 0.89794 | 0.89794 | 0.0 | 94.66 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.08 Comm | 0.0089362 | 0.0089362 | 0.0089362 | 0.0 | 0.94 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.04 Other | | 0.04051 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 968999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968999 -2.7542681 -2.7542681 1.0436494 -0.31456898 0.078625455 3.3668918 -2.7542681 0 969000 -2.7542683 -2.7542683 -0.6341136 -0.82481242 -0.70699566 -0.37053272 -2.7542683 0 969100 -2.7542732 -2.7542732 -0.018061013 -0.01747737 0.005653016 -0.042358686 -2.7542732 0 969200 -2.7542732 -2.7542732 -0.0014794648 0.0008082177 -0.0034881969 -0.0017584151 -2.7542732 0 969300 -2.7542732 -2.7542732 -0.00032627473 -0.00083471974 -0.00039506464 0.0002509602 -2.7542732 0 969352 -2.7542732 -2.7542732 1.8448795e-05 1.2600787e-05 1.0409768e-05 3.2335829e-05 -2.7542732 0 Loop time of 1.05678 on 1 procs for 353 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75426807671 -2.75427318073 -2.75427318073 Force two-norm initial, final = 0.0048473 1.02697e-07 Force max component initial, final = 0.00468409 4.49864e-08 Final line search alpha, max atom move = 0.5 2.24932e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 0.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.04 Other | | 0.03396 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969352 -2.7542158 -2.7542158 0.23644205 -0.059979676 0.006543817 0.762762 -2.7542158 0 969400 -2.754216 -2.754216 0.047173433 0.071846469 -0.01435984 0.08403367 -2.754216 0 969500 -2.7542161 -2.7542161 0.0034495153 0.029769544 -0.0078501922 -0.011570806 -2.7542161 0 969600 -2.7542161 -2.7542161 -0.0077644434 -0.0043780778 -0.012162372 -0.0067528808 -2.7542161 0 969700 -2.7542161 -2.7542161 0.0019389204 0.00011285386 0.0011620796 0.0045418277 -2.7542161 0 969800 -2.7542161 -2.7542161 0.0010423065 0.0022594351 0.0023227306 -0.0014552463 -2.7542161 0 969900 -2.7542161 -2.7542161 4.3893372e-05 -0.00029266433 0.00012314402 0.00030120042 -2.7542161 0 970000 -2.7542161 -2.7542161 -2.2468896e-05 9.2358762e-06 -3.2867058e-05 -4.3775506e-05 -2.7542161 0 970003 -2.7542161 -2.7542161 -0.00011491042 -0.0002262602 -6.6967882e-05 -5.1503181e-05 -2.7542161 0 Loop time of 1.64172 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75421581305 -2.75421608034 -2.75421608034 Force two-norm initial, final = 0.00109668 3.37119e-07 Force max component initial, final = 0.00106127 3.14813e-07 Final line search alpha, max atom move = 1 3.14813e-07 Iterations, force evaluations = 651 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01875 | 0.01875 | 0.01875 | 0.0 | 1.14 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.06293 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970003 -2.7543498 -2.7543498 -0.54775372 0.18839169 -0.063490882 -1.768162 -2.7543498 0 970100 -2.7543512 -2.7543512 0.079736973 0.13677181 -0.033727641 0.13616675 -2.7543512 0 970200 -2.7543512 -2.7543512 -0.0014464313 0.0013419484 0.0034674922 -0.0091487344 -2.7543512 0 970300 -2.7543512 -2.7543512 1.1057536e-05 -0.0024978854 0.0014178739 0.0011131841 -2.7543512 0 970358 -2.7543512 -2.7543512 2.3346812e-09 -2.6894489e-07 1.218315e-08 2.6376578e-07 -2.7543512 0 Loop time of 1.11899 on 1 procs for 355 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75434976031 -2.7543512163 -2.7543512163 Force two-norm initial, final = 0.00254926 3.5019e-08 Force max component initial, final = 0.00246018 6.65848e-09 Final line search alpha, max atom move = 0.5 3.32924e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 2.13 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.03 Other | | 0.03408 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970358 -2.7546721 -2.7546721 -1.3154872 0.42180354 -0.13137199 -4.2368932 -2.7546721 0 970400 -2.7546798 -2.7546798 -0.14388568 -0.19422351 -0.21390646 -0.023527066 -2.7546798 0 970500 -2.7546805 -2.7546805 -0.17989837 -0.10936256 -0.1655906 -0.26474194 -2.7546805 0 970600 -2.7546806 -2.7546806 -0.0024226584 -1.2342188e-05 0.0044104457 -0.011666079 -2.7546806 0 970700 -2.7546806 -2.7546806 0.0063952555 0.021110067 0.011056772 -0.012981072 -2.7546806 0 970800 -2.7546806 -2.7546806 0.0070839129 0.0092607609 0.0025442112 0.0094467665 -2.7546806 0 970900 -2.7546806 -2.7546806 0.00084564098 -0.0002393943 0.0012321268 0.0015441904 -2.7546806 0 971000 -2.7546806 -2.7546806 3.3660276e-05 7.6768138e-05 -4.7890344e-05 7.2103035e-05 -2.7546806 0 971071 -2.7546806 -2.7546806 4.9917729e-07 -3.3172713e-05 3.7458226e-05 -2.7879811e-06 -2.7546806 0 Loop time of 1.72038 on 1 procs for 713 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75467205188 -2.75468058021 -2.75468058021 Force two-norm initial, final = 0.00610393 8.22951e-08 Force max component initial, final = 0.00589482 5.21103e-08 Final line search alpha, max atom move = 0.5 2.60552e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 1.06 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.04 Other | | 0.06041 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971071 -2.7551874 -2.7551874 -2.0730816 0.63023274 -0.19707773 -6.6523999 -2.7551874 0 971100 -2.7552076 -2.7552076 0.70642413 -0.38004108 1.8458989 0.65341459 -2.7552076 0 971200 -2.7552088 -2.7552088 -0.018416279 -0.040091498 0.013764755 -0.028922095 -2.7552088 0 971300 -2.7552089 -2.7552089 -0.020164669 -0.018078386 -0.00016198488 -0.042253637 -2.7552089 0 971400 -2.7552089 -2.7552089 -0.002324183 -0.00071949624 -0.0055304068 -0.00072264609 -2.7552089 0 971500 -2.7552089 -2.7552089 0.0015695848 0.0012718961 0.0021787592 0.0012580991 -2.7552089 0 971556 -2.7552089 -2.7552089 8.5023548e-05 0.00029829118 -0.00022324872 0.00018002818 -2.7552089 0 Loop time of 1.12034 on 1 procs for 485 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 = -2.75518743607 -2.75520888719 -2.75520888719 Force two-norm initial, final = 0.00957988 6.14778e-07 Force max component initial, final = 0.00925444 4.14881e-07 Final line search alpha, max atom move = 1 4.14881e-07 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 93.46 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.10 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 1.17 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.04 Other | | 0.05842 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 971556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971556 -2.7559028 -2.7559028 -2.8242116 0.80419991 -0.25998132 -9.0168533 -2.7559028 0 971600 -2.7559409 -2.7559409 0.011290345 -0.32079311 0.23541639 0.11924775 -2.7559409 0 971700 -2.755943 -2.755943 -0.014049154 0.067747987 -0.10409299 -0.0058024569 -2.755943 0 971800 -2.755943 -2.755943 -0.0081006762 -2.193124e-05 -0.0053441534 -0.018935944 -2.755943 0 971900 -2.755943 -2.755943 -0.00038272273 -0.00062459728 -0.00043537777 -8.8193134e-05 -2.755943 0 972000 -2.755943 -2.755943 8.8994709e-06 -3.3117466e-05 5.185998e-05 7.9558981e-06 -2.755943 0 972017 -2.755943 -2.755943 -2.013234e-06 -3.7192895e-06 -4.1461989e-08 -2.2789504e-06 -2.755943 0 Loop time of 1.12007 on 1 procs for 461 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75590281491 -2.75594304662 -2.75594304662 Force two-norm initial, final = 0.0129795 9.24004e-09 Force max component initial, final = 0.0125414 5.17164e-09 Final line search alpha, max atom move = 1 5.17164e-09 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 94.22 Neigh | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.10 Comm | 0.011984 | 0.011984 | 0.011984 | 0.0 | 1.07 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.04 Other | | 0.05107 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 972017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972017 -2.7568287 -2.7568287 -3.2184459 1.3823122 -0.24430985 -10.79334 -2.7568287 0 972100 -2.7568906 -2.7568906 0.10854106 -0.25742033 0.54669525 0.036348266 -2.7568906 0 972200 -2.756891 -2.756891 0.0028581876 -0.038130433 0.028288149 0.018416847 -2.756891 0 972300 -2.756891 -2.756891 -0.042685264 -0.07137487 -0.056760587 7.9663454e-05 -2.756891 0 972400 -2.756891 -2.756891 0.0015259455 0.0059199482 -0.0044744799 0.0031323682 -2.756891 0 972500 -2.7568911 -2.7568911 -0.0024106926 -0.00017416331 -0.0021835387 -0.0048743759 -2.7568911 0 972600 -2.7568911 -2.7568911 -2.4184088e-05 -5.5688864e-05 -2.4860624e-05 7.997223e-06 -2.7568911 0 972603 -2.7568911 -2.7568911 -0.00016066995 -8.3367223e-05 -0.00021773893 -0.00018090369 -2.7568911 0 Loop time of 1.61696 on 1 procs for 586 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75682867058 -2.75689105005 -2.75689105005 Force two-norm initial, final = 0.0156308 4.12929e-07 Force max component initial, final = 0.0150084 3.02683e-07 Final line search alpha, max atom move = 1 3.02683e-07 Iterations, force evaluations = 586 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5354 | 1.5354 | 1.5354 | 0.0 | 94.96 Neigh | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.05 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 0.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.03 Other | | 0.0643 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972603 -2.7579779 -2.7579779 -3.9654763 1.441243 -0.29612982 -13.041542 -2.7579779 0 972700 -2.7580662 -2.7580662 -0.14697869 -0.42567449 0.0080567397 -0.023318316 -2.7580662 0 972800 -2.7580681 -2.7580681 -0.054406328 0.039044752 -0.085880371 -0.11638336 -2.7580681 0 972900 -2.7580686 -2.7580686 -0.13938024 -0.18953311 -0.073197928 -0.15540969 -2.7580686 0 973000 -2.758069 -2.758069 0.019620212 -0.065791583 0.11361279 0.011039431 -2.758069 0 973100 -2.758069 -2.758069 -0.0039876087 -0.0016717315 -0.026588251 0.016297156 -2.758069 0 973200 -2.758069 -2.758069 0.0014127029 0.0034050223 -0.00033446865 0.001167555 -2.758069 0 973244 -2.758069 -2.758069 0.0003418995 -0.00042948242 0.0012410502 0.00021413072 -2.758069 0 Loop time of 1.68429 on 1 procs for 641 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75797785436 -2.75806900319 -2.75806900319 Force two-norm initial, final = 0.0188444 1.94464e-06 Force max component initial, final = 0.0181287 1.7246e-06 Final line search alpha, max atom move = 1 1.7246e-06 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6071 | 1.6071 | 1.6071 | 0.0 | 95.42 Neigh | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.07 Comm | 0.017849 | 0.017849 | 0.017849 | 0.0 | 1.06 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.04 Other | | 0.05737 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973244 -2.7593408 -2.7593408 -5.0081192 0.96262233 -0.39691109 -15.590069 -2.7593408 0 973300 -2.7594642 -2.7594642 0.62204503 0.87765672 0.41401428 0.57446409 -2.7594642 0 973400 -2.7594692 -2.7594692 -0.15885644 -0.23231906 -0.16188011 -0.082370146 -2.7594692 0 973500 -2.7594694 -2.7594694 0.05272283 0.025450908 0.080892987 0.051824595 -2.7594694 0 973600 -2.7594694 -2.7594694 0.00039097805 -0.038440407 0.020202724 0.019410616 -2.7594694 0 973700 -2.7594694 -2.7594694 0.0050375805 0.0053322551 0.0054570132 0.0043234731 -2.7594694 0 973800 -2.7594694 -2.7594694 0.0014138935 0.0039909091 0.0019170848 -0.0016663136 -2.7594694 0 973900 -2.7594694 -2.7594694 -7.0104737e-05 -7.1393784e-05 1.9660572e-05 -0.000158581 -2.7594694 0 973950 -2.7594694 -2.7594694 -3.0557265e-08 -8.4174521e-07 3.3622162e-07 4.1385179e-07 -2.7594694 0 Loop time of 1.51252 on 1 procs for 706 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75934084594 -2.75946944186 -2.75946944186 Force two-norm initial, final = 0.0224055 4.85057e-08 Force max component initial, final = 0.0216635 1.04722e-08 Final line search alpha, max atom move = 0.5 5.2361e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4378 | 1.4378 | 1.4378 | 0.0 | 95.06 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 1.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.05558 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 973950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973950 -2.7609279 -2.7609279 -5.8343887 0.64652794 -0.30888771 -17.840806 -2.7609279 0 974000 -2.7610924 -2.7610924 -0.012976141 0.19194261 0.93677817 -1.1676492 -2.7610924 0 974100 -2.7610954 -2.7610954 -0.00032088104 0.0038125476 0.0092785403 -0.014053731 -2.7610954 0 974200 -2.7610954 -2.7610954 -0.0024431139 -0.0084331659 0.0040013554 -0.0028975311 -2.7610954 0 974300 -2.7610954 -2.7610954 -9.9390948e-05 -0.0044185725 0.0027223221 0.0013980775 -2.7610954 0 974400 -2.7610954 -2.7610954 0.0002366569 -0.00046020502 0.0012802276 -0.00011005191 -2.7610954 0 974500 -2.7610954 -2.7610954 -0.00010372525 -4.6043389e-05 -0.00015151149 -0.00011362089 -2.7610954 0 974600 -2.7610954 -2.7610954 -5.2697826e-07 -8.2466952e-07 -2.7689285e-06 2.0126632e-06 -2.7610954 0 974700 -2.7610954 -2.7610954 -6.5819839e-09 1.4522968e-08 1.856143e-08 -5.2830349e-08 -2.7610954 0 974705 -2.7610954 -2.7610954 2.6354283e-07 1.2394387e-07 3.3758688e-07 3.2909775e-07 -2.7610954 0 Loop time of 1.7436 on 1 procs for 755 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76092790595 -2.76109543541 -2.76109543541 Force two-norm initial, final = 0.0255789 6.88976e-10 Force max component initial, final = 0.0247799 4.68676e-10 Final line search alpha, max atom move = 1 4.68676e-10 Iterations, force evaluations = 755 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6419 | 1.6419 | 1.6419 | 0.0 | 94.17 Neigh | 0.003027 | 0.003027 | 0.003027 | 0.0 | 0.17 Comm | 0.035243 | 0.035243 | 0.035243 | 0.0 | 2.02 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.04 Other | | 0.06258 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 974705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974705 -2.7627283 -2.7627283 -6.0281878 0.61958252 -0.33924347 -18.364902 -2.7627283 0 974800 -2.7629187 -2.7629187 0.11404049 0.095774985 0.15502427 0.091322225 -2.7629187 0 974900 -2.7629191 -2.7629191 -0.018010962 -0.010688091 -0.0047835022 -0.038561294 -2.7629191 0 975000 -2.7629191 -2.7629191 0.0016782594 0.0027789056 -0.006683211 0.0089390835 -2.7629191 0 975100 -2.7629191 -2.7629191 8.9605036e-05 -0.0019637587 -0.00028977509 0.0025223489 -2.7629191 0 975200 -2.7629191 -2.7629191 0.0021145445 0.0015028343 0.0024700048 0.0023707945 -2.7629191 0 975300 -2.7629191 -2.7629191 0.00011386583 0.00013379858 0.0003556078 -0.00014780891 -2.7629191 0 975400 -2.7629191 -2.7629191 -8.4813504e-07 -7.0585051e-07 3.9212485e-07 -2.2306795e-06 -2.7629191 0 975411 -2.7629191 -2.7629191 4.5649535e-10 -1.9740773e-08 2.4749759e-08 -3.6395e-09 -2.7629191 0 Loop time of 1.60818 on 1 procs for 706 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76272827108 -2.76291914817 -2.76291914817 Force two-norm initial, final = 0.0264048 7.52116e-10 Force max component initial, final = 0.025495 1.47916e-10 Final line search alpha, max atom move = 0.5 7.39582e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 95.16 Neigh | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.15 Comm | 0.017826 | 0.017826 | 0.017826 | 0.0 | 1.11 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.04 Other | | 0.05673 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 975411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975411 -2.7646611 -2.7646611 -7.0226999 -0.56621734 -0.58387198 -19.91801 -2.7646611 0 975500 -2.7648765 -2.7648765 0.029823301 0.23904879 0.0078689949 -0.15744788 -2.7648765 0 975600 -2.7648783 -2.7648783 -0.096157807 -0.28870609 0.049015834 -0.048783168 -2.7648783 0 975700 -2.7648785 -2.7648785 0.0022888038 0.012379978 0.0078163618 -0.013329928 -2.7648785 0 975800 -2.7648785 -2.7648785 0.0025156828 0.0038427379 0.0046753232 -0.00097101278 -2.7648785 0 975900 -2.7648785 -2.7648785 0.0019747124 0.0024423319 0.0022579071 0.0012238981 -2.7648785 0 976000 -2.7648785 -2.7648785 0.00075824853 0.00059198749 0.00066280214 0.001019956 -2.7648785 0 976085 -2.7648785 -2.7648785 0.00026536132 0.00026893192 0.00025771403 0.00026943802 -2.7648785 0 Loop time of 1.89643 on 1 procs for 674 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76466108922 -2.76487848784 -2.76487848784 Force two-norm initial, final = 0.0285776 6.38972e-07 Force max component initial, final = 0.0276368 3.73867e-07 Final line search alpha, max atom move = 1 3.73867e-07 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 95.21 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.15 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 0.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.06956 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976085 -2.7666197 -2.7666197 -6.5594611 -0.94452394 0.031985374 -18.765845 -2.7666197 0 976100 -2.7667882 -2.7667882 0.6747067 0.93974432 0.075702598 1.0086732 -2.7667882 0 976200 -2.7668172 -2.7668172 0.10547727 0.044888894 -0.204638 0.47618091 -2.7668172 0 976300 -2.7668188 -2.7668188 -0.12331889 -0.077983922 -0.18105831 -0.11091445 -2.7668188 0 976400 -2.7668192 -2.7668192 0.037015331 0.07293675 -0.024037395 0.062146639 -2.7668192 0 976500 -2.7668193 -2.7668193 -0.0074867367 -0.043779707 0.021632623 -0.00031312636 -2.7668193 0 976600 -2.7668193 -2.7668193 0.00010265375 -0.0040935322 -4.1320627e-05 0.0044428141 -2.7668193 0 976700 -2.7668193 -2.7668193 -0.0010457496 -0.0031693279 -0.00047798226 0.00051006146 -2.7668193 0 976781 -2.7668193 -2.7668193 -0.00018064196 -0.00071219875 0.00029318745 -0.00012291457 -2.7668193 0 Loop time of 1.62321 on 1 procs for 696 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76661965048 -2.76681929877 -2.76681929877 Force two-norm initial, final = 0.0269797 1.09524e-06 Force max component initial, final = 0.0260233 9.87029e-07 Final line search alpha, max atom move = 1 9.87029e-07 Iterations, force evaluations = 696 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 94.95 Neigh | 0.0043159 | 0.0043159 | 0.0043159 | 0.0 | 0.27 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 1.14 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.04 Other | | 0.05839 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976781 -2.7683639 -2.7683639 -5.6049062 -1.2436252 0.56341427 -16.134508 -2.7683639 0 976800 -2.7684876 -2.7684876 -1.2906069 -2.6461259 0.050707915 -1.2764026 -2.7684876 0 976900 -2.7685063 -2.7685063 -0.61956499 -0.045204627 -1.1693936 -0.64409669 -2.7685063 0 977000 -2.7685103 -2.7685103 -0.15675845 -0.20469692 -0.077545405 -0.18803302 -2.7685103 0 977100 -2.7685113 -2.7685113 -0.096492367 -0.10642637 -0.13856566 -0.044485069 -2.7685113 0 977200 -2.7685117 -2.7685117 -0.020775801 -0.022595442 -0.03149232 -0.0082396415 -2.7685117 0 977300 -2.7685117 -2.7685117 -0.0066680085 -0.018743296 0.0011186471 -0.0023793767 -2.7685117 0 977400 -2.7685117 -2.7685117 -0.00049625201 -4.6853798e-05 -0.0019510631 0.00050916083 -2.7685117 0 977489 -2.7685117 -2.7685117 2.536313e-06 2.5375463e-06 2.494893e-06 2.5764996e-06 -2.7685117 0 Loop time of 1.5076 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76836392671 -2.76851170699 -2.76851170699 Force two-norm initial, final = 0.0232583 7.43813e-09 Force max component initial, final = 0.0223629 3.5714e-09 Final line search alpha, max atom move = 0.5 1.7857e-09 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4286 | 1.4286 | 1.4286 | 0.0 | 94.76 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.05 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 1.22 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.04 Other | | 0.05898 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977489 -2.7696294 -2.7696294 -3.8449427 -1.6225236 1.338084 -11.250389 -2.7696294 0 977500 -2.7696871 -2.7696871 0.35675473 0.16500208 0.56394103 0.34132108 -2.7696871 0 977600 -2.7697002 -2.7697002 0.026096907 0.07603159 0.022445359 -0.020186228 -2.7697002 0 977700 -2.7697002 -2.7697002 -0.00079508217 -0.0024913789 0.0085380507 -0.0084319183 -2.7697002 0 977800 -2.7697002 -2.7697002 -0.00011802629 -0.0065472216 -3.5638531e-05 0.0062287812 -2.7697002 0 977900 -2.7697002 -2.7697002 0.00031584918 0.00018259478 0.00043964569 0.00032530708 -2.7697002 0 978000 -2.7697002 -2.7697002 -9.8442174e-06 -7.6402293e-06 -1.2094219e-05 -9.7982044e-06 -2.7697002 0 978100 -2.7697002 -2.7697002 8.8292096e-07 9.9829724e-07 8.7277466e-07 7.7769098e-07 -2.7697002 0 978200 -2.7697002 -2.7697002 1.9969905e-08 9.3294502e-09 3.3056259e-08 1.7524006e-08 -2.7697002 0 978300 -2.7697002 -2.7697002 -4.8259817e-08 -2.036534e-08 -7.860656e-08 -4.5807552e-08 -2.7697002 0 978361 -2.7697002 -2.7697002 -2.8581926e-11 2.1026088e-10 -2.8473513e-09 2.5513446e-09 -2.7697002 0 Loop time of 2.43376 on 1 procs for 872 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76962942422 -2.76970020083 -2.76970020083 Force two-norm initial, final = 0.0164322 5.61584e-12 Force max component initial, final = 0.0155869 3.94359e-12 Final line search alpha, max atom move = 1 3.94359e-12 Iterations, force evaluations = 872 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3032 | 2.3032 | 2.3032 | 0.0 | 94.63 Neigh | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.05 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 0.96 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.04 Other | | 0.1049 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978361 -2.7701674 -2.7701674 -1.6959621 -2.6935518 2.1347481 -4.5290826 -2.7701674 0 978400 -2.7701783 -2.7701783 -0.021018333 -0.052810294 -0.10037806 0.090133359 -2.7701783 0 978500 -2.7701787 -2.7701787 -0.04099367 0.044569959 -0.10744014 -0.06011083 -2.7701787 0 978600 -2.7701787 -2.7701787 -0.014401387 0.0086034305 -0.06378306 0.011975467 -2.7701787 0 978700 -2.7701787 -2.7701787 0.012681769 0.0061804043 0.011333124 0.020531779 -2.7701787 0 978800 -2.7701787 -2.7701787 -4.4442618e-05 8.0815073e-06 0.00033623699 -0.00047764635 -2.7701787 0 978900 -2.7701787 -2.7701787 2.0077318e-05 0.00015393845 -0.00010929212 1.5585618e-05 -2.7701787 0 978925 -2.7701787 -2.7701787 1.2790272e-05 0.00038148886 -0.00027619264 -6.69254e-05 -2.7701787 0 Loop time of 1.29172 on 1 procs for 564 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77016741718 -2.77017874649 -2.77017874649 Force two-norm initial, final = 0.00806661 6.63912e-07 Force max component initial, final = 0.00627312 5.28376e-07 Final line search alpha, max atom move = 1 5.28376e-07 Iterations, force evaluations = 564 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2259 | 1.2259 | 1.2259 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015124 | 0.015124 | 0.015124 | 0.0 | 1.17 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.04994 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 978925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978925 -2.7699149 -2.7699149 0.53877493 -3.1068459 2.9252031 1.7979676 -2.7699149 0 979000 -2.7699195 -2.7699195 0.00077081624 0.17169292 -0.078846596 -0.090533875 -2.7699195 0 979100 -2.7699196 -2.7699196 -0.005556736 -0.0063370646 -0.0095780647 -0.00075507866 -2.7699196 0 979200 -2.7699196 -2.7699196 -7.5903893e-05 -0.001787045 -0.00043067425 0.0019900075 -2.7699196 0 979300 -2.7699196 -2.7699196 0.00045629139 0.00011153086 -0.00047778003 0.0017351234 -2.7699196 0 979334 -2.7699196 -2.7699196 0.00038714645 0.00053097722 0.00044375941 0.00018670273 -2.7699196 0 Loop time of 1.0134 on 1 procs for 409 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76991486075 -2.76991963173 -2.76991963173 Force two-norm initial, final = 0.00649771 9.99585e-07 Force max component initial, final = 0.00430273 7.35522e-07 Final line search alpha, max atom move = 1 7.35522e-07 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9668 | 0.9668 | 0.9668 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010848 | 0.010848 | 0.010848 | 0.0 | 1.07 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.04 Other | | 0.03526 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 979334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979334 -2.7690422 -2.7690422 3.0788966 -3.2274465 3.4295345 9.0346019 -2.7690422 0 979400 -2.7690808 -2.7690808 0.37823791 0.25595554 0.41166619 0.46709201 -2.7690808 0 979500 -2.7690827 -2.7690827 0.022923605 -0.0657233 0.06470447 0.069789645 -2.7690827 0 979600 -2.7690831 -2.7690831 0.087565969 0.10223774 0.068255414 0.092204755 -2.7690831 0 979700 -2.7690833 -2.7690833 -0.015359581 -0.014105801 -0.013563264 -0.018409678 -2.7690833 0 979800 -2.7690833 -2.7690833 0.0039389861 0.0052866365 0.0041036251 0.0024266968 -2.7690833 0 979900 -2.7690833 -2.7690833 -0.001014217 -0.0014340501 -0.0010596267 -0.00054897408 -2.7690833 0 979909 -2.7690833 -2.7690833 0.00043708846 0.00047753052 0.00033113384 0.00050260103 -2.7690833 0 Loop time of 2.11916 on 1 procs for 575 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76904223464 -2.76908327249 -2.76908327249 Force two-norm initial, final = 0.014539 1.11693e-06 Force max component initial, final = 0.0125129 6.96062e-07 Final line search alpha, max atom move = 1 6.96062e-07 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9782 | 1.9782 | 1.9782 | 0.0 | 93.35 Neigh | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.05 Comm | 0.031307 | 0.031307 | 0.031307 | 0.0 | 1.48 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.03 Other | | 0.1078 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979909 -2.7678397 -2.7678397 4.5984359 -2.6531347 3.5447852 12.903657 -2.7678397 0 980000 -2.7679187 -2.7679187 -0.23400016 -0.34657892 -0.11769599 -0.23772557 -2.7679187 0 980100 -2.7679191 -2.7679191 -0.086493911 -0.087967498 -0.075550788 -0.095963447 -2.7679191 0 980200 -2.7679192 -2.7679192 -0.041552804 -0.021111407 -0.060033591 -0.043513415 -2.7679192 0 980300 -2.7679193 -2.7679193 0.026745456 0.036209812 0.019218317 0.024808239 -2.7679193 0 980400 -2.7679193 -2.7679193 0.00010451655 0.00033608352 0.00023602892 -0.00025856281 -2.7679193 0 980466 -2.7679193 -2.7679193 1.562543e-05 9.2608115e-07 0.00027571831 -0.0002297681 -2.7679193 0 Loop time of 1.43444 on 1 procs for 557 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76783965554 -2.76791926393 -2.76791926393 Force two-norm initial, final = 0.0195403 5.76517e-07 Force max component initial, final = 0.017875 3.82015e-07 Final line search alpha, max atom move = 1 3.82015e-07 Iterations, force evaluations = 557 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 93.82 Neigh | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 0.15 Comm | 0.014658 | 0.014658 | 0.014658 | 0.0 | 1.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.07115 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980466 -2.7665559 -2.7665559 4.9034728 -2.858532 3.3339022 14.235048 -2.7665559 0 980500 -2.7666444 -2.7666444 0.63153629 0.22020151 0.94207046 0.73233691 -2.7666444 0 980600 -2.7666501 -2.7666501 -0.16655956 -0.15043549 -0.050221114 -0.29902206 -2.7666501 0 980700 -2.7666503 -2.7666503 -0.0036537264 0.020393213 -0.065665562 0.03431117 -2.7666503 0 980800 -2.7666503 -2.7666503 0.06202027 0.067720251 0.055997813 0.062342745 -2.7666503 0 980900 -2.7666503 -2.7666503 -0.0010641571 -0.00035196429 0.00019749058 -0.0030379977 -2.7666503 0 981000 -2.7666503 -2.7666503 2.5149436e-05 1.1248578e-05 6.7892829e-07 6.3520802e-05 -2.7666503 0 981100 -2.7666503 -2.7666503 -8.0288476e-08 -1.8518299e-08 -1.1039737e-08 -2.1130739e-07 -2.7666503 0 981200 -2.7666503 -2.7666503 1.9955023e-08 5.0224225e-08 4.4298236e-08 -3.4657392e-08 -2.7666503 0 981216 -2.7666503 -2.7666503 9.4742204e-09 5.1446533e-09 1.8158943e-08 5.1190643e-09 -2.7666503 0 Loop time of 1.73295 on 1 procs for 750 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 = -2.76655590311 -2.76665027369 -2.76665027369 Force two-norm initial, final = 0.0213452 2.99815e-11 Force max component initial, final = 0.0197251 2.51682e-11 Final line search alpha, max atom move = 1 2.51682e-11 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6291 | 1.6291 | 1.6291 | 0.0 | 94.01 Neigh | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.09 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 1.16 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.04 Other | | 0.08129 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981216 -2.7653391 -2.7653391 4.7577155 -2.4837169 2.9320263 13.824837 -2.7653391 0 981300 -2.7654255 -2.7654255 -0.061193663 -0.025087107 -0.36788836 0.20939448 -2.7654255 0 981400 -2.7654268 -2.7654268 -0.060594064 0.043163474 -0.083807767 -0.1411379 -2.7654268 0 981500 -2.7654268 -2.7654268 0.056234561 0.052821062 0.065159085 0.050723536 -2.7654268 0 981600 -2.7654268 -2.7654268 0.033355872 0.0087442623 0.029238222 0.062085132 -2.7654268 0 981700 -2.7654268 -2.7654268 0.0091207161 0.014803948 0.019626645 -0.0070684447 -2.7654268 0 981800 -2.7654268 -2.7654268 -0.0012854812 0.0001558494 -0.00065877353 -0.0033535194 -2.7654268 0 981900 -2.7654268 -2.7654268 -0.00029578571 -0.00035848699 -0.00051480173 -1.4068403e-05 -2.7654268 0 981922 -2.7654268 -2.7654268 -8.3476965e-06 -9.7369695e-06 -7.9266282e-06 -7.3794919e-06 -2.7654268 0 Loop time of 1.76692 on 1 procs for 706 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76533905571 -2.76542681372 -2.76542681372 Force two-norm initial, final = 0.0205639 1.83959e-07 Force max component initial, final = 0.0191628 3.6035e-08 Final line search alpha, max atom move = 0.5 1.80175e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6724 | 1.6724 | 1.6724 | 0.0 | 94.65 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.10 Comm | 0.018019 | 0.018019 | 0.018019 | 0.0 | 1.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0046706 | 0.0046706 | 0.0046706 | 0.0 | 0.26 Other | | 0.06995 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981922 -2.7642758 -2.7642758 4.0334505 -2.3742873 2.2795703 12.195068 -2.7642758 0 982000 -2.764342 -2.764342 -0.18299202 0.12873277 -0.98459735 0.30688851 -2.764342 0 982100 -2.7643437 -2.7643437 0.021065117 0.092716592 -0.056302178 0.026780938 -2.7643437 0 982200 -2.7643438 -2.7643438 -0.0098455967 0.031456664 -0.05323311 -0.0077603441 -2.7643438 0 982300 -2.7643438 -2.7643438 -0.018922183 0.0021679125 -0.024917424 -0.034017039 -2.7643438 0 982400 -2.7643438 -2.7643438 -0.00037292298 -0.00031298659 -0.00074060107 -6.5181291e-05 -2.7643438 0 982500 -2.7643438 -2.7643438 0.0008527288 0.00030822293 0.0016913591 0.00055860439 -2.7643438 0 982523 -2.7643438 -2.7643438 7.1163878e-05 7.5383584e-05 2.8971007e-05 0.00010913704 -2.7643438 0 Loop time of 1.58224 on 1 procs for 601 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76427576711 -2.7643437816 -2.7643437816 Force two-norm initial, final = 0.0180992 2.27838e-07 Force max component initial, final = 0.0169091 1.51318e-07 Final line search alpha, max atom move = 1 1.51318e-07 Iterations, force evaluations = 601 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 91.21 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.10 Comm | 0.020589 | 0.020589 | 0.020589 | 0.0 | 1.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.1162 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982523 -2.7634111 -2.7634111 3.4422021 -1.6354425 1.9084127 10.053636 -2.7634111 0 982600 -2.7634571 -2.7634571 -0.089405462 -0.05492645 -0.13877725 -0.074512688 -2.7634571 0 982700 -2.7634574 -2.7634574 -0.015251887 -0.032172657 0.0015077838 -0.015090788 -2.7634574 0 982800 -2.7634574 -2.7634574 -0.0025082755 0.024870223 -0.018743027 -0.013652022 -2.7634574 0 982887 -2.7634574 -2.7634574 -0.00025838022 -0.00034653132 -0.00022076141 -0.00020784792 -2.7634574 0 Loop time of 0.810492 on 1 procs for 364 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 = -2.7634110736 -2.76345738322 -2.76345738322 Force two-norm initial, final = 0.014849 7.50891e-07 Force max component initial, final = 0.0139438 4.80759e-07 Final line search alpha, max atom move = 1 4.80759e-07 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76758 | 0.76758 | 0.76758 | 0.0 | 94.71 Neigh | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.26 Comm | 0.0095818 | 0.0095818 | 0.0095818 | 0.0 | 1.18 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.05 Other | | 0.0308 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982887 -2.7627651 -2.7627651 2.7455756 -0.9669696 1.6182444 7.5854519 -2.7627651 0 982900 -2.7627873 -2.7627873 -0.49511794 -0.59671736 2.5386476 -3.4272841 -2.7627873 0 983000 -2.7627916 -2.7627916 0.091302803 0.1070798 0.027665406 0.13916321 -2.7627916 0 983100 -2.7627916 -2.7627916 -0.0063190468 0.0099097803 -0.0077621218 -0.021104799 -2.7627916 0 983200 -2.7627916 -2.7627916 0.00095557861 7.6448271e-05 0.0052607599 -0.0024704723 -2.7627916 0 983300 -2.7627916 -2.7627916 -0.00022553608 -0.00056814647 -0.00014721542 3.8753656e-05 -2.7627916 0 983397 -2.7627916 -2.7627916 -8.8058846e-06 0.00014440848 -7.8224039e-05 -9.26021e-05 -2.7627916 0 Loop time of 1.14171 on 1 procs for 510 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76276509732 -2.76279163932 -2.76279163932 Force two-norm initial, final = 0.0111969 3.07254e-07 Force max component initial, final = 0.0105231 2.00379e-07 Final line search alpha, max atom move = 1 2.00379e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 94.98 Neigh | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.17 Comm | 0.013148 | 0.013148 | 0.013148 | 0.0 | 1.15 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.04 Other | | 0.04165 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983397 -2.7623468 -2.7623468 2.0077145 -0.42624543 1.1078944 5.3414946 -2.7623468 0 983400 -2.7623483 -2.7623483 2.4903762 1.7791177 0.68340363 5.0086074 -2.7623483 0 983500 -2.762359 -2.762359 -0.0086824925 -0.010970037 -0.010495237 -0.0045822042 -2.762359 0 983600 -2.762359 -2.762359 -0.0037058193 -0.0013784818 -0.001418278 -0.0083206981 -2.762359 0 983700 -2.762359 -2.762359 2.8210535e-05 4.3773538e-05 4.3366047e-05 -2.5079785e-06 -2.762359 0 983800 -2.762359 -2.762359 -6.3982149e-06 1.8175518e-07 3.203896e-06 -2.2580296e-05 -2.762359 0 983893 -2.762359 -2.762359 -1.0393755e-06 -1.0810369e-06 -1.2052414e-07 -1.9165654e-06 -2.762359 0 Loop time of 1.11341 on 1 procs for 496 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 = -2.76234681826 -2.76235900261 -2.76235900261 Force two-norm initial, final = 0.00780726 3.24178e-09 Force max component initial, final = 0.00741158 2.65934e-09 Final line search alpha, max atom move = 1 2.65934e-09 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 93.83 Neigh | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.10 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 1.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.05 Other | | 0.05403 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983893 -2.7621646 -2.7621646 0.54763158 -0.50638106 0.47066999 1.6786058 -2.7621646 0 983900 -2.7621659 -2.7621659 -0.21386448 -0.40014346 -0.2565813 0.015131336 -2.7621659 0 984000 -2.7621664 -2.7621664 0.018477792 0.041515711 0.026984131 -0.013066465 -2.7621664 0 984100 -2.7621664 -2.7621664 -0.0012053765 -0.0033294029 -0.0011887803 0.00090205368 -2.7621664 0 984200 -2.7621664 -2.7621664 0.00022455697 0.00056250816 0.00020522667 -9.4063901e-05 -2.7621664 0 984252 -2.7621664 -2.7621664 1.6953982e-06 -7.9366683e-06 2.1431884e-06 1.0879675e-05 -2.7621664 0 Loop time of 0.791502 on 1 procs for 359 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76216460879 -2.76216637776 -2.76216637776 Force two-norm initial, final = 0.00262915 8.61206e-08 Force max component initial, final = 0.00232948 1.57207e-08 Final line search alpha, max atom move = 0.5 7.86037e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75346 | 0.75346 | 0.75346 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008878 | 0.008878 | 0.008878 | 0.0 | 1.12 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.04 Other | | 0.02873 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 984252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984252 -2.7622089 -2.7622089 -0.35262516 0.034265586 -0.48838883 -0.60375224 -2.7622089 0 984300 -2.7622091 -2.7622091 -0.023193715 -0.025017784 -0.05023405 0.0056706876 -2.7622091 0 984400 -2.7622091 -2.7622091 0.0015010287 0.0032409215 -0.0028951515 0.0041573161 -2.7622091 0 984500 -2.7622091 -2.7622091 0.00015487933 0.00010734512 0.00021579999 0.00014149287 -2.7622091 0 984521 -2.7622091 -2.7622091 4.6241957e-05 -8.3673816e-06 8.4607228e-05 6.2486026e-05 -2.7622091 0 Loop time of 0.576621 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76220894091 -2.76220912329 -2.76220912329 Force two-norm initial, final = 0.00110148 1.71858e-07 Force max component initial, final = 0.000837892 1.17417e-07 Final line search alpha, max atom move = 1 1.17417e-07 Iterations, force evaluations = 269 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54696 | 0.54696 | 0.54696 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068932 | 0.0068932 | 0.0068932 | 0.0 | 1.20 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.04 Other | | 0.02246 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984521 -2.7624791 -2.7624791 -1.0478005 0.5041083 -0.54144973 -3.10606 -2.7624791 0 984600 -2.7624839 -2.7624839 -0.099924795 -0.044335324 -0.13889909 -0.11653997 -2.7624839 0 984700 -2.7624839 -2.7624839 0.0035024696 0.0068009337 -0.00056348949 0.0042699645 -2.7624839 0 984800 -2.7624839 -2.7624839 -0.00018679368 9.4326654e-05 -0.00046600738 -0.0001887003 -2.7624839 0 984874 -2.7624839 -2.7624839 -7.7660947e-07 -2.5344097e-06 5.6271857e-07 -3.581373e-07 -2.7624839 0 Loop time of 1.29499 on 1 procs for 353 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76247911431 -2.76248389593 -2.76248389593 Force two-norm initial, final = 0.00457574 4.49372e-09 Force max component initial, final = 0.00431051 3.51686e-09 Final line search alpha, max atom move = 0.5 1.75843e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2188 | 1.2188 | 1.2188 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092459 | 0.0092459 | 0.0092459 | 0.0 | 0.71 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.00 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.03 Other | | 0.06655 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984874 -2.7629697 -2.7629697 -1.8791589 0.89656811 -0.97421159 -5.5598332 -2.7629697 0 984900 -2.7629837 -2.7629837 -0.055675526 0.091437583 0.042234306 -0.30069847 -2.7629837 0 985000 -2.7629852 -2.7629852 0.019944926 0.038880464 0.056894195 -0.035939881 -2.7629852 0 985100 -2.7629853 -2.7629853 0.03495588 0.020987532 0.058426458 0.02545365 -2.7629853 0 985200 -2.7629853 -2.7629853 0.0029105724 0.0032342078 0.0010805772 0.0044169323 -2.7629853 0 985300 -2.7629853 -2.7629853 -0.007269146 -0.0038522658 -0.0057569906 -0.012198182 -2.7629853 0 985400 -2.7629853 -2.7629853 0.00036172413 0.00020281265 0.00010168244 0.00078067729 -2.7629853 0 985500 -2.7629853 -2.7629853 -0.00012709313 8.8081556e-05 -4.4332101e-05 -0.00042502884 -2.7629853 0 985600 -2.7629853 -2.7629853 -1.6022097e-05 -2.0542769e-05 1.2104529e-05 -3.9628052e-05 -2.7629853 0 985604 -2.7629853 -2.7629853 -9.2927914e-06 1.4700891e-05 2.2420212e-06 -4.4821286e-05 -2.7629853 0 Loop time of 2.1026 on 1 procs for 730 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76296969135 -2.76298530587 -2.76298530587 Force two-norm initial, final = 0.00819078 6.68052e-08 Force max component initial, final = 0.00771516 6.21974e-08 Final line search alpha, max atom move = 1 6.21974e-08 Iterations, force evaluations = 730 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 94.40 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 0.95 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.0962 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 985604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985604 -2.7636795 -2.7636795 -2.8394782 1.0445529 -1.6494834 -7.913504 -2.7636795 0 985700 -2.7637109 -2.7637109 -0.03553569 0.144162 -0.21964603 -0.031123033 -2.7637109 0 985800 -2.7637117 -2.7637117 0.047334487 0.045184465 0.12208822 -0.025269221 -2.7637117 0 985900 -2.7637117 -2.7637117 -0.012231046 -0.026289607 -0.0057961081 -0.004607424 -2.7637117 0 986000 -2.7637117 -2.7637117 -0.0030119131 -0.0063684108 -0.0027840935 0.00011676502 -2.7637117 0 986100 -2.7637117 -2.7637117 0.0030357887 -0.0031989266 -4.3360144e-05 0.012349653 -2.7637117 0 986200 -2.7637117 -2.7637117 0.00011585031 0.00017276539 8.4101789e-05 9.0683754e-05 -2.7637117 0 986300 -2.7637117 -2.7637117 4.8331145e-05 0.00031118976 4.1149928e-05 -0.00020734625 -2.7637117 0 986310 -2.7637117 -2.7637117 1.0347063e-08 1.1445245e-06 -5.3373397e-07 -5.7974935e-07 -2.7637117 0 Loop time of 1.9321 on 1 procs for 706 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76367945923 -2.76371173448 -2.76371173448 Force two-norm initial, final = 0.0116809 5.34658e-08 Force max component initial, final = 0.0109797 1.23532e-08 Final line search alpha, max atom move = 0.5 6.17659e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8203 | 1.8203 | 1.8203 | 0.0 | 94.22 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.04 Comm | 0.01867 | 0.01867 | 0.01867 | 0.0 | 0.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.09142 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986310 -2.7646078 -2.7646078 -2.4900026 2.4675953 -1.1083641 -8.8292389 -2.7646078 0 986400 -2.764653 -2.764653 -0.06040689 -0.38087366 -0.29000783 0.48966082 -2.764653 0 986500 -2.7646534 -2.7646534 0.01140594 -0.011736382 -0.018946012 0.064900214 -2.7646534 0 986600 -2.7646534 -2.7646534 0.0082183135 0.0022926372 0.0048037725 0.017558531 -2.7646534 0 986700 -2.7646534 -2.7646534 -0.00025477844 0.0019040321 -0.0030183727 0.00035000532 -2.7646534 0 986800 -2.7646534 -2.7646534 -0.0021032889 -0.0089851547 0.0046142242 -0.0019389363 -2.7646534 0 986900 -2.7646534 -2.7646534 -0.00014775551 6.2449073e-05 -0.00050305005 -2.6655643e-06 -2.7646534 0 986910 -2.7646534 -2.7646534 -6.9419135e-05 -0.00044055877 0.00034273771 -0.00011043634 -2.7646534 0 Loop time of 1.38665 on 1 procs for 600 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76460776131 -2.76465341694 -2.76465341694 Force two-norm initial, final = 0.0132929 8.03261e-07 Force max component initial, final = 0.0122475 6.10949e-07 Final line search alpha, max atom move = 1 6.10949e-07 Iterations, force evaluations = 600 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3079 | 1.3079 | 1.3079 | 0.0 | 94.32 Neigh | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.11 Comm | 0.015293 | 0.015293 | 0.015293 | 0.0 | 1.10 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.04 Other | | 0.06122 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986910 -2.7657102 -2.7657102 -3.9258055 1.9537521 -2.2788083 -11.45236 -2.7657102 0 987000 -2.7657787 -2.7657787 0.070375947 0.43868042 0.39687694 -0.62442952 -2.7657787 0 987100 -2.7657805 -2.7657805 0.0064168833 -0.15734447 0.1407148 0.035880322 -2.7657805 0 987200 -2.7657807 -2.7657807 0.071115231 0.11222357 0.052871439 0.048250686 -2.7657807 0 987300 -2.7657808 -2.7657808 0.00439296 -0.0022114344 0.016445435 -0.001055121 -2.7657808 0 987400 -2.7657808 -2.7657808 -0.003981518 -0.00079057315 -0.0075936512 -0.0035603295 -2.7657808 0 987500 -2.7657808 -2.7657808 8.2461055e-05 0.00022217219 0.00024668428 -0.0002214733 -2.7657808 0 987600 -2.7657808 -2.7657808 1.3160524e-06 -2.2380914e-06 4.7645194e-06 1.4217292e-06 -2.7657808 0 987615 -2.7657808 -2.7657808 -1.8760406e-06 -3.5596869e-06 2.6277659e-06 -4.6962007e-06 -2.7657808 0 Loop time of 1.51676 on 1 procs for 705 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 = -2.76571020275 -2.76578080632 -2.76578080632 Force two-norm initial, final = 0.0169663 9.71814e-09 Force max component initial, final = 0.015883 6.51327e-09 Final line search alpha, max atom move = 0.5 3.25664e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 94.84 Neigh | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.11 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 1.18 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.05 Other | | 0.0579 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987615 -2.7669417 -2.7669417 -4.6081599 1.699969 -2.6563866 -12.868062 -2.7669417 0 987700 -2.7670287 -2.7670287 -0.010822932 0.022876522 -0.074574596 0.019229279 -2.7670287 0 987800 -2.767029 -2.767029 0.0013018028 -0.0065118833 0.0055846705 0.0048326212 -2.767029 0 987900 -2.767029 -2.767029 -0.00067410464 0.00013522662 -0.00091930745 -0.0012382331 -2.767029 0 987993 -2.767029 -2.767029 4.7791548e-05 2.0487827e-06 6.2295246e-06 0.00013509634 -2.767029 0 Loop time of 1.04711 on 1 procs for 378 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76694169038 -2.76702902343 -2.76702902343 Force two-norm initial, final = 0.0189604 2.94374e-07 Force max component initial, final = 0.017841 1.87312e-07 Final line search alpha, max atom move = 0.5 9.36562e-08 Iterations, force evaluations = 378 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97017 | 0.97017 | 0.97017 | 0.0 | 92.65 Neigh | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.15 Comm | 0.045013 | 0.045013 | 0.045013 | 0.0 | 4.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.03 Other | | 0.02991 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987993 -2.7681869 -2.7681869 -4.1945377 2.5778805 -2.9563846 -12.205109 -2.7681869 0 988000 -2.7682434 -2.7682434 -0.055727448 -0.31115801 -0.80062676 0.94460242 -2.7682434 0 988100 -2.7682678 -2.7682678 -0.23363282 -0.2269489 0.28433043 -0.75827999 -2.7682678 0 988200 -2.7682696 -2.7682696 -0.1246015 -0.064361704 -0.1974624 -0.1119804 -2.7682696 0 988300 -2.7682697 -2.7682697 -0.026808942 -0.047461099 -0.00547133 -0.027494396 -2.7682697 0 988400 -2.7682697 -2.7682697 0.001340755 0.0074877237 0.0023134358 -0.0057788945 -2.7682697 0 988500 -2.7682697 -2.7682697 -0.00015626329 0.00016475601 8.2854811e-05 -0.00071640068 -2.7682697 0 988600 -2.7682697 -2.7682697 -4.2022402e-05 -3.9813417e-05 -1.7855229e-05 -6.8398559e-05 -2.7682697 0 988622 -2.7682697 -2.7682697 -7.740252e-06 4.3760284e-05 2.2123429e-05 -8.910447e-05 -2.7682697 0 Loop time of 1.9697 on 1 procs for 629 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76818687505 -2.76826967432 -2.76826967432 Force two-norm initial, final = 0.0183617 1.47275e-07 Force max component initial, final = 0.016916 1.23505e-07 Final line search alpha, max atom move = 1 1.23505e-07 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.899 | 1.899 | 1.899 | 0.0 | 96.41 Neigh | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.08 Comm | 0.016143 | 0.016143 | 0.016143 | 0.0 | 0.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.03 Other | | 0.05217 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988622 -2.769265 -2.769265 -3.7256223 2.3343499 -3.1054864 -10.40573 -2.769265 0 988700 -2.7693223 -2.7693223 0.52274181 0.92119608 0.36122222 0.28580712 -2.7693223 0 988800 -2.7693252 -2.7693252 -0.32658026 -0.27185127 -0.39702595 -0.31086357 -2.7693252 0 988900 -2.7693256 -2.7693256 0.087150945 0.079226903 0.081865554 0.10036038 -2.7693256 0 989000 -2.7693256 -2.7693256 0.0031493359 0.035485042 -0.0098254552 -0.016211579 -2.7693256 0 989100 -2.7693256 -2.7693256 0.0096086253 0.012529094 0.0193617 -0.003064918 -2.7693256 0 989200 -2.7693256 -2.7693256 -0.0020782339 -0.0031535218 -0.0020549441 -0.0010262358 -2.7693256 0 989300 -2.7693256 -2.7693256 0.00050073997 0.00045173753 0.00058365711 0.00046682528 -2.7693256 0 989333 -2.7693256 -2.7693256 5.646664e-08 3.7700797e-05 -1.2564001e-05 -2.4967396e-05 -2.7693256 0 Loop time of 1.69058 on 1 procs for 711 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76926497157 -2.76932564092 -2.76932564092 Force two-norm initial, final = 0.015898 7.0206e-08 Force max component initial, final = 0.0144177 5.2214e-08 Final line search alpha, max atom move = 0.5 2.6107e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6094 | 1.6094 | 1.6094 | 0.0 | 95.20 Neigh | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.07 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 1.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.04 Other | | 0.06062 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 989333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989333 -2.7699257 -2.7699257 -2.1037914 2.9611753 -3.0091216 -6.2634279 -2.7699257 0 989400 -2.7699481 -2.7699481 -0.11190929 -0.001558748 -0.12649039 -0.20767874 -2.7699481 0 989500 -2.7699488 -2.7699488 -0.0052057843 0.053959974 0.016325388 -0.085902716 -2.7699488 0 989600 -2.7699489 -2.7699489 0.0031051249 0.0011790566 0.015469577 -0.0073332594 -2.7699489 0 989700 -2.7699489 -2.7699489 -0.00079167537 -0.00072960537 -0.0017151581 6.9737308e-05 -2.7699489 0 989800 -2.7699489 -2.7699489 -0.00013469238 -0.00060378148 0.00049057972 -0.00029087537 -2.7699489 0 989900 -2.7699489 -2.7699489 1.1006119e-06 4.8141974e-06 2.5869221e-06 -4.0992838e-06 -2.7699489 0 989926 -2.7699489 -2.7699489 -6.6714818e-07 1.0119788e-06 -9.4475653e-07 -2.0686668e-06 -2.7699489 0 Loop time of 1.58865 on 1 procs for 593 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76992571503 -2.7699488734 -2.7699488734 Force two-norm initial, final = 0.0107398 4.176e-09 Force max component initial, final = 0.00867603 2.8656e-09 Final line search alpha, max atom move = 0.5 1.4328e-09 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 94.50 Neigh | 0.0023322 | 0.0023322 | 0.0023322 | 0.0 | 0.15 Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 1.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.04 Other | | 0.06827 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989926 -2.7699192 -2.7699192 0.15713178 2.94719 -2.6215436 0.14574897 -2.7699192 0 990000 -2.7699197 -2.7699197 0.0091796772 0.0081946379 0.010477979 0.0088664146 -2.7699197 0 990100 -2.7699197 -2.7699197 0.00034549379 0.00076098659 0.00076908756 -0.00049359278 -2.7699197 0 990200 -2.7699197 -2.7699197 -0.0001078894 -0.00019956822 0.00010922161 -0.0002333216 -2.7699197 0 990260 -2.7699197 -2.7699197 1.5684204e-05 0.00010271725 -2.2047713e-05 -3.3616922e-05 -2.7699197 0 Loop time of 0.707757 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76991918672 -2.76991969372 -2.76991969372 Force two-norm initial, final = 0.00546686 1.61272e-07 Force max component initial, final = 0.00408174 1.42242e-07 Final line search alpha, max atom move = 1 1.42242e-07 Iterations, force evaluations = 334 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67069 | 0.67069 | 0.67069 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085993 | 0.0085993 | 0.0085993 | 0.0 | 1.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.05 Other | | 0.02808 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990260 -2.7691282 -2.7691282 2.8925228 2.7226461 -2.0515746 8.006497 -2.7691282 0 990300 -2.7691585 -2.7691585 -0.60569418 -1.0622373 -0.20085922 -0.55398608 -2.7691585 0 990400 -2.7691604 -2.7691604 0.11996676 0.26361842 -0.061421874 0.15770373 -2.7691604 0 990500 -2.7691606 -2.7691606 0.027857275 0.024989057 0.019182428 0.039400341 -2.7691606 0 990600 -2.7691606 -2.7691606 -0.001072038 0.0077434667 -0.012764705 0.0018051244 -2.7691606 0 990700 -2.7691606 -2.7691606 0.0033834895 -0.015682294 0.020600727 0.0052320358 -2.7691606 0 990800 -2.7691606 -2.7691606 -0.0070909388 -0.011898234 -0.0029680963 -0.0064064864 -2.7691606 0 990900 -2.7691606 -2.7691606 0.00095387499 0.0014584532 0.0003706626 0.0010325092 -2.7691606 0 990966 -2.7691606 -2.7691606 -4.47955e-06 -4.1350445e-05 2.509662e-05 2.8151744e-06 -2.7691606 0 Loop time of 1.99844 on 1 procs for 706 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76912820657 -2.76916060949 -2.76916060949 Force two-norm initial, final = 0.0124489 3.32566e-07 Force max component initial, final = 0.0110888 6.04965e-08 Final line search alpha, max atom move = 0.5 3.02483e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8895 | 1.8895 | 1.8895 | 0.0 | 94.55 Neigh | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.08 Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 1.68 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.04 Other | | 0.0729 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990966 -2.7676573 -2.7676573 5.2648976 1.5320796 -1.1884883 15.451102 -2.7676573 0 991000 -2.7677624 -2.7677624 0.4845602 0.52294144 1.1189967 -0.18825755 -2.7677624 0 991100 -2.7677695 -2.7677695 -0.26073479 -0.36942564 0.05986686 -0.47264559 -2.7677695 0 991200 -2.7677704 -2.7677704 -0.038766689 -0.12487708 -0.047246533 0.05582355 -2.7677704 0 991300 -2.7677705 -2.7677705 0.045690879 0.06253454 0.02392178 0.050616317 -2.7677705 0 991400 -2.7677705 -2.7677705 0.00083534725 0.0013881466 -0.0034532014 0.0045710967 -2.7677705 0 991500 -2.7677705 -2.7677705 0.0002854777 0.00020150884 0.00039643316 0.00025849108 -2.7677705 0 991600 -2.7677705 -2.7677705 -2.4143681e-05 -7.3976254e-05 -3.9113976e-06 5.4566088e-06 -2.7677705 0 991670 -2.7677705 -2.7677705 -5.0395833e-07 3.8908757e-07 2.5743509e-07 -2.1583977e-06 -2.7677705 0 Loop time of 1.6268 on 1 procs for 704 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76765734953 -2.76777048531 -2.76777048531 Force two-norm initial, final = 0.0223837 4.57981e-09 Force max component initial, final = 0.0214033 2.9896e-09 Final line search alpha, max atom move = 0.5 1.4948e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 95.09 Neigh | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.14 Comm | 0.018258 | 0.018258 | 0.018258 | 0.0 | 1.12 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.04 Other | | 0.05843 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 991670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991670 -2.7657829 -2.7657829 7.2006482 1.1054907 -0.41867919 20.915133 -2.7657829 0 991700 -2.7659627 -2.7659627 0.012259257 0.30934436 -2.5222859 2.2497193 -2.7659627 0 991800 -2.7659773 -2.7659773 0.68251926 0.95725383 0.32301865 0.76728531 -2.7659773 0 991900 -2.7659788 -2.7659788 0.15215443 0.042797555 0.20641949 0.20724623 -2.7659788 0 992000 -2.7659792 -2.7659792 0.029928217 0.063399531 -0.052784731 0.079169851 -2.7659792 0 992100 -2.7659794 -2.7659794 -0.027722316 0.016434024 -0.023646287 -0.075954685 -2.7659794 0 992200 -2.7659794 -2.7659794 0.026550197 0.022786302 0.032097462 0.024766827 -2.7659794 0 992300 -2.7659794 -2.7659794 0.0014585133 0.012899347 0.0024088583 -0.010932665 -2.7659794 0 992400 -2.7659794 -2.7659794 0.00030399624 0.00021641833 0.00089452521 -0.00019895483 -2.7659794 0 992500 -2.7659794 -2.7659794 -0.00063800686 0.00046865403 0.00076651226 -0.0031491869 -2.7659794 0 992600 -2.7659794 -2.7659794 -6.0236399e-05 -0.0001027659 -9.3088932e-05 1.514564e-05 -2.7659794 0 992700 -2.7659794 -2.7659794 7.5939872e-06 7.7026561e-06 1.0022273e-05 5.0570327e-06 -2.7659794 0 992727 -2.7659794 -2.7659794 -3.3625969e-08 -7.7981639e-08 -1.2972613e-08 -9.923655e-09 -2.7659794 0 Loop time of 2.2626 on 1 procs for 1057 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76578285208 -2.7659793723 -2.7659793723 Force two-norm initial, final = 0.0301096 6.07137e-09 Force max component initial, final = 0.0289817 1.23687e-09 Final line search alpha, max atom move = 0.5 6.18436e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1486 | 2.1486 | 2.1486 | 0.0 | 94.96 Neigh | 0.0030918 | 0.0030918 | 0.0030918 | 0.0 | 0.14 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 1.17 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.05 Other | | 0.08326 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 992727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992727 -2.7637997 -2.7637997 8.1382537 0.6976304 0.11220759 23.604923 -2.7637997 0 992800 -2.7640289 -2.7640289 -0.45352905 -0.39785399 -0.090123926 -0.87260923 -2.7640289 0 992900 -2.7640367 -2.7640367 -0.30154076 -0.50307827 -0.044357551 -0.35718646 -2.7640367 0 993000 -2.7640398 -2.7640398 -0.086306852 -0.20255501 0.050989995 -0.10735554 -2.7640398 0 993100 -2.7640406 -2.7640406 0.027267672 -0.18252745 -0.016009544 0.28034001 -2.7640406 0 993200 -2.7640407 -2.7640407 -0.0022761038 0.024581257 0.0010841901 -0.032493759 -2.7640407 0 993300 -2.7640407 -2.7640407 -0.00033587709 -0.0045407279 -0.0005966395 0.0041297361 -2.7640407 0 993400 -2.7640407 -2.7640407 0.00041108699 0.0010061648 0.00033203963 -0.00010494351 -2.7640407 0 993500 -2.7640407 -2.7640407 -0.00020601062 -0.00010447968 -0.00014073997 -0.00037281221 -2.7640407 0 993600 -2.7640407 -2.7640407 0.00013180637 3.9471603e-05 0.00013221327 0.00022373422 -2.7640407 0 993700 -2.7640407 -2.7640407 -4.1647433e-06 -4.8095683e-06 -2.0095667e-06 -5.675095e-06 -2.7640407 0 993730 -2.7640407 -2.7640407 3.412568e-07 4.9400453e-07 3.6125383e-07 1.6851206e-07 -2.7640407 0 Loop time of 2.12115 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76379972557 -2.76404074897 -2.76404074897 Force two-norm initial, final = 0.0339271 9.71534e-10 Force max component initial, final = 0.0327238 6.85279e-10 Final line search alpha, max atom move = 1 6.85279e-10 Iterations, force evaluations = 1003 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0069 | 2.0069 | 2.0069 | 0.0 | 94.61 Neigh | 0.003849 | 0.003849 | 0.003849 | 0.0 | 0.18 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 1.22 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.05 Other | | 0.08334 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 993730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993730 -2.7618993 -2.7618993 8.089859 -0.23026419 0.64275654 23.857085 -2.7618993 0 993800 -2.7621384 -2.7621384 -0.019025328 -0.065069119 -0.21548252 0.22347565 -2.7621384 0 993900 -2.7621402 -2.7621402 0.035282354 0.0043624739 0.071771347 0.029713241 -2.7621402 0 994000 -2.7621403 -2.7621403 -0.0070398516 -0.026446653 -0.0056271522 0.01095425 -2.7621403 0 994100 -2.7621404 -2.7621404 -0.0010264042 0.00019674999 -0.0026501948 -0.00062576776 -2.7621404 0 994200 -2.7621404 -2.7621404 -0.0028927828 -0.0042210488 -0.0033064192 -0.0011508802 -2.7621404 0 994300 -2.7621404 -2.7621404 -5.188695e-05 -4.4777292e-05 -5.7131552e-05 -5.3752005e-05 -2.7621404 0 994391 -2.7621404 -2.7621404 1.5094691e-07 3.8087727e-07 -1.3760445e-07 2.0956789e-07 -2.7621404 0 Loop time of 1.44884 on 1 procs for 661 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 = -2.76189928544 -2.76214035794 -2.76214035794 Force two-norm initial, final = 0.0342704 7.1265e-10 Force max component initial, final = 0.0330909 5.28637e-10 Final line search alpha, max atom move = 1 5.28637e-10 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3718 | 1.3718 | 1.3718 | 0.0 | 94.68 Neigh | 0.0036869 | 0.0036869 | 0.0036869 | 0.0 | 0.25 Comm | 0.01732 | 0.01732 | 0.01732 | 0.0 | 1.20 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.05533 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 994391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994391 -2.7601839 -2.7601839 7.3398915 -0.87132201 0.46549458 22.425502 -2.7601839 0 994400 -2.7603495 -2.7603495 -3.0320609 2.2272898 -12.497979 1.1745062 -2.7603495 0 994500 -2.7603921 -2.7603921 -0.11258025 -0.70959633 0.39526516 -0.02340958 -2.7603921 0 994600 -2.7603949 -2.7603949 -0.17642276 -0.15633824 -0.18971449 -0.18321556 -2.7603949 0 994700 -2.760395 -2.760395 0.019418944 -0.051621802 0.028552513 0.081326119 -2.760395 0 994800 -2.7603951 -2.7603951 0.016214927 0.047472165 -0.013987088 0.015159705 -2.7603951 0 994900 -2.7603951 -2.7603951 -0.035757126 -0.017046472 -0.038863734 -0.051361174 -2.7603951 0 995000 -2.7603951 -2.7603951 0.000122877 -0.001718148 0.0018237225 0.00026305655 -2.7603951 0 995100 -2.7603951 -2.7603951 1.0535059e-05 -0.00084481517 6.1481331e-05 0.00081493901 -2.7603951 0 995200 -2.7603951 -2.7603951 5.4603438e-05 -7.8432228e-05 -9.5961201e-05 0.00033820374 -2.7603951 0 995300 -2.7603951 -2.7603951 -8.9038545e-06 4.5024647e-06 1.8442354e-05 -4.9656382e-05 -2.7603951 0 995348 -2.7603951 -2.7603951 2.1742963e-05 2.5939234e-05 2.5413504e-05 1.387615e-05 -2.7603951 0 Loop time of 3.57844 on 1 procs for 957 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76018386096 -2.76039509233 -2.76039509233 Force two-norm initial, final = 0.0322161 5.58388e-08 Force max component initial, final = 0.0311225 3.60216e-08 Final line search alpha, max atom move = 1 3.60216e-08 Iterations, force evaluations = 957 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4006 | 3.4006 | 3.4006 | 0.0 | 95.03 Neigh | 0.003752 | 0.003752 | 0.003752 | 0.0 | 0.10 Comm | 0.037999 | 0.037999 | 0.037999 | 0.0 | 1.06 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.03 Other | | 0.1349 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 995348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995348 -2.7609415 -2.7609415 -2.4388024 -0.71575 0.29257387 -6.893231 -2.7609415 0 995400 -2.7609633 -2.7609633 0.23992354 0.4309515 -0.010718518 0.29953764 -2.7609633 0 995500 -2.7609635 -2.7609635 -0.050751552 -0.024139502 -0.045704336 -0.082410818 -2.7609635 0 995600 -2.7609636 -2.7609636 0.01890172 0.01364158 0.026335894 0.016727685 -2.7609636 0 995700 -2.7609636 -2.7609636 0.00036618484 -0.0023659073 0.0018571706 0.0016072912 -2.7609636 0 995800 -2.7609636 -2.7609636 -5.8398082e-05 -3.2633291e-05 -7.7560844e-05 -6.5000111e-05 -2.7609636 0 995900 -2.7609636 -2.7609636 -3.2087033e-05 1.7354372e-05 -2.7719189e-06 -0.00011084355 -2.7609636 0 995970 -2.7609636 -2.7609636 -4.8086315e-07 2.1076255e-05 1.9260043e-05 -4.1778887e-05 -2.7609636 0 Loop time of 1.74305 on 1 procs for 622 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76094145257 -2.76096356019 -2.76096356019 Force two-norm initial, final = 0.00991473 7.04936e-08 Force max component initial, final = 0.00957171 5.80127e-08 Final line search alpha, max atom move = 1 5.80127e-08 Iterations, force evaluations = 622 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6658 | 1.6658 | 1.6658 | 0.0 | 95.57 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.06 Comm | 0.01763 | 0.01763 | 0.01763 | 0.0 | 1.01 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.04 Other | | 0.05784 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995970 -2.7592571 -2.7592571 6.6405106 -1.2927339 0.83729061 20.376975 -2.7592571 0 996000 -2.7594162 -2.7594162 0.2240368 0.21059464 0.20906256 0.25245319 -2.7594162 0 996100 -2.7594276 -2.7594276 0.36648871 0.2970959 -0.074084167 0.87645439 -2.7594276 0 996200 -2.7594279 -2.7594279 0.024874842 0.018678935 -0.0040288664 0.059974457 -2.7594279 0 996300 -2.759428 -2.759428 0.027541935 0.019789136 0.013429976 0.049406692 -2.759428 0 996400 -2.759428 -2.759428 -5.106395e-05 0.001487948 0.000187047 -0.0018281869 -2.759428 0 996500 -2.759428 -2.759428 0.00034589021 0.00029657399 0.00018565298 0.00055544366 -2.759428 0 996600 -2.759428 -2.759428 6.3728048e-06 9.2368797e-06 4.4556531e-06 5.4258814e-06 -2.759428 0 996608 -2.759428 -2.759428 -2.5171281e-07 -6.2341622e-07 6.2173342e-07 -7.5345563e-07 -2.759428 0 Loop time of 1.98457 on 1 procs for 638 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75925712546 -2.75942799128 -2.75942799128 Force two-norm initial, final = 0.0292829 2.61499e-09 Force max component initial, final = 0.0282893 1.04599e-09 Final line search alpha, max atom move = 0.5 5.22997e-10 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8993 | 1.8993 | 1.8993 | 0.0 | 95.71 Neigh | 0.0024452 | 0.0024452 | 0.0024452 | 0.0 | 0.12 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 0.95 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.06295 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 996608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996608 -2.7579874 -2.7579874 5.5501609 -1.2516972 0.58013389 17.322046 -2.7579874 0 996700 -2.758114 -2.758114 0.41998528 -0.16869309 0.76931344 0.6593355 -2.758114 0 996800 -2.7581145 -2.7581145 -0.010314423 -0.01030143 0.0067496616 -0.027391501 -2.7581145 0 996900 -2.7581145 -2.7581145 -0.012383306 -0.013826156 0.0052344229 -0.028558186 -2.7581145 0 997000 -2.7581145 -2.7581145 0.0033918912 0.0086037146 0.0032224908 -0.0016505317 -2.7581145 0 997100 -2.7581145 -2.7581145 -0.0004139985 -0.00023574085 -0.00041385073 -0.00059240393 -2.7581145 0 997162 -2.7581145 -2.7581145 1.9431998e-05 5.5333517e-05 0.000104811 -0.00010184852 -2.7581145 0 Loop time of 1.46922 on 1 procs for 554 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75798742892 -2.7581145285 -2.7581145285 Force two-norm initial, final = 0.0249225 2.23723e-07 Force max component initial, final = 0.0240597 1.45633e-07 Final line search alpha, max atom move = 1 1.45633e-07 Iterations, force evaluations = 554 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 95.66 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 0.22 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 0.97 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.04555 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 997162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997162 -2.7569303 -2.7569303 4.6152696 -1.1810567 0.49890894 14.527956 -2.7569303 0 997200 -2.7570167 -2.7570167 -0.20227309 0.45774654 -0.28606464 -0.77850117 -2.7570167 0 997300 -2.7570204 -2.7570204 -0.024651423 -0.036161038 0.0068655808 -0.044658812 -2.7570204 0 997400 -2.7570204 -2.7570204 -0.0033286186 -0.00036850632 -0.0028406219 -0.0067767277 -2.7570204 0 997500 -2.7570204 -2.7570204 -0.00045345632 0.00063922494 -0.00057919729 -0.0014203966 -2.7570204 0 997527 -2.7570204 -2.7570204 9.065584e-05 0.00012905386 6.4832114e-05 7.8081546e-05 -2.7570204 0 Loop time of 1.24 on 1 procs for 365 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75693029602 -2.75702039335 -2.75702039335 Force two-norm initial, final = 0.020911 3.16107e-07 Force max component initial, final = 0.0201873 1.79399e-07 Final line search alpha, max atom move = 0.5 8.96993e-08 Iterations, force evaluations = 365 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 92.21 Neigh | 0.002393 | 0.002393 | 0.002393 | 0.0 | 0.19 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 0.84 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.03 Other | | 0.08313 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 997527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997527 -2.7560907 -2.7560907 3.3188002 -1.3230355 0.15970186 11.119734 -2.7560907 0 997600 -2.7561458 -2.7561458 -0.2104333 -0.090152084 -0.32913501 -0.2120128 -2.7561458 0 997700 -2.7561465 -2.7561465 0.066247698 -0.00056313643 0.086611619 0.11269461 -2.7561465 0 997800 -2.7561465 -2.7561465 -5.7156326e-05 -7.319047e-05 0.00074897349 -0.00084725199 -2.7561465 0 997900 -2.7561465 -2.7561465 0.00023741254 0.00016194215 0.0002135083 0.00033678717 -2.7561465 0 997952 -2.7561465 -2.7561465 -1.1276096e-05 3.1465578e-05 -5.833356e-05 -6.9603061e-06 -2.7561465 0 Loop time of 1.1454 on 1 procs for 425 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75609071961 -2.75614649538 -2.75614649538 Force two-norm initial, final = 0.0160859 1.14415e-07 Force max component initial, final = 0.015457 8.11066e-08 Final line search alpha, max atom move = 1 8.11066e-08 Iterations, force evaluations = 425 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 94.48 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.17 Comm | 0.010713 | 0.010713 | 0.010713 | 0.0 | 0.94 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.04 Other | | 0.05006 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997952 -2.7554562 -2.7554562 2.7645899 -0.82360009 0.2939333 8.8234364 -2.7554562 0 998000 -2.7554893 -2.7554893 0.14492827 0.35789982 -0.092519655 0.16940464 -2.7554893 0 998100 -2.7554902 -2.7554902 -0.018564718 -0.057863025 0.039514303 -0.037345431 -2.7554902 0 998200 -2.7554902 -2.7554902 -0.001023309 0.0021050725 -0.0011695856 -0.0040054139 -2.7554902 0 998300 -2.7554902 -2.7554902 -0.00045947525 5.7338935e-05 -0.0035902782 0.0021545135 -2.7554902 0 998400 -2.7554902 -2.7554902 1.6294124e-06 -4.5926462e-06 4.6111374e-06 4.8697459e-06 -2.7554902 0 998496 -2.7554902 -2.7554902 2.1721773e-06 6.9377906e-06 -4.2091915e-06 3.7879328e-06 -2.7554902 0 Loop time of 1.31824 on 1 procs for 544 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75545618002 -2.75549022575 -2.75549022575 Force two-norm initial, final = 0.0127091 1.25395e-08 Force max component initial, final = 0.0122683 9.64888e-09 Final line search alpha, max atom move = 1 9.64888e-09 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 95.33 Neigh | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.15 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 1.08 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.04 Other | | 0.04479 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 998496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998496 -2.7550229 -2.7550229 1.8874304 -0.58124627 0.19692255 6.0466149 -2.7550229 0 998500 -2.7550283 -2.7550283 -4.4796591 -7.0256348 -8.1517563 1.7384137 -2.7550283 0 998600 -2.7550392 -2.7550392 -0.0054949801 0.011593116 0.020104948 -0.048183005 -2.7550392 0 998700 -2.7550392 -2.7550392 0.01479651 0.015683491 0.014472225 0.014233814 -2.7550392 0 998800 -2.7550392 -2.7550392 -2.9811605e-06 -5.4447506e-05 -4.2555833e-05 8.8059857e-05 -2.7550392 0 998852 -2.7550392 -2.7550392 -1.7315097e-08 -8.0851469e-08 8.6628828e-08 -5.7722649e-08 -2.7550392 0 Loop time of 0.852917 on 1 procs for 356 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75502292933 -2.75503916423 -2.75503916423 Force two-norm initial, final = 0.00871057 7.95827e-09 Force max component initial, final = 0.00840929 1.816e-09 Final line search alpha, max atom move = 0.5 9.07999e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78997 | 0.78997 | 0.78997 | 0.0 | 92.62 Neigh | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.11 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 2.48 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.04 Other | | 0.04045 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 998852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998852 -2.7547825 -2.7547825 1.0439033 -0.32224717 0.1025364 3.3514206 -2.7547825 0 998900 -2.7547874 -2.7547874 -0.020411048 -0.12542509 -0.075415326 0.13960727 -2.7547874 0 999000 -2.7547876 -2.7547876 -0.0086064382 -0.013345355 -0.0019546585 -0.010519302 -2.7547876 0 999100 -2.7547876 -2.7547876 -0.0010285593 0.0012258892 -0.0016695707 -0.0026419965 -2.7547876 0 999200 -2.7547876 -2.7547876 9.0697959e-05 0.00028782512 -0.00014083274 0.0001251015 -2.7547876 0 999300 -2.7547876 -2.7547876 -2.7654765e-07 7.1373942e-07 -1.3197913e-06 -2.2359108e-07 -2.7547876 0 999400 -2.7547876 -2.7547876 4.3379187e-07 4.607879e-07 1.2481298e-06 -4.0754215e-07 -2.7547876 0 999500 -2.7547876 -2.7547876 -7.3017621e-09 -1.4683652e-08 -5.7307799e-09 -1.490854e-09 -2.7547876 0 999562 -2.7547876 -2.7547876 -2.5271425e-11 3.3936799e-10 -2.0544782e-10 -2.0973445e-10 -2.7547876 0 Loop time of 2.27095 on 1 procs for 710 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75478249491 -2.75478756691 -2.75478756691 Force two-norm initial, final = 0.00482747 8.85425e-13 Force max component initial, final = 0.00466171 4.72094e-13 Final line search alpha, max atom move = 0.5 2.36047e-13 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1591 | 2.1591 | 2.1591 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.03 Other | | 0.09313 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999562 -2.7547317 -2.7547317 0.22959074 -0.059288238 0.011200446 0.73686 -2.7547317 0 999600 -2.7547319 -2.7547319 -0.092895695 -0.1142069 -0.078362153 -0.086118036 -2.7547319 0 999700 -2.7547319 -2.7547319 0.0061805833 0.017714983 -0.020663453 0.02149022 -2.7547319 0 999800 -2.7547319 -2.7547319 0.0066788232 0.009776754 0.013275674 -0.0030159585 -2.7547319 0 999900 -2.7547319 -2.7547319 -0.0023050812 -0.0014887293 -0.0014232528 -0.0040032614 -2.7547319 0 999961 -2.7547319 -2.7547319 0.00034734008 0.00083437529 -0.0003432037 0.00055084867 -2.7547319 0 Loop time of 1.30363 on 1 procs for 399 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75473166197 -2.75473191226 -2.75473191226 Force two-norm initial, final = 0.00105981 1.87538e-06 Force max component initial, final = 0.00102504 1.16071e-06 Final line search alpha, max atom move = 1 1.16071e-06 Iterations, force evaluations = 399 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01013 | 0.01013 | 0.01013 | 0.0 | 0.78 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.03 Other | | 0.04834 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999961 -2.7548698 -2.7548698 -0.56130071 0.19812199 -0.077678339 -1.8043458 -2.7548698 0 1000000 -2.7548712 -2.7548712 0.020282186 -0.035134566 0.018431179 0.077549946 -2.7548712 0 1000100 -2.7548714 -2.7548714 0.00062453154 -0.0053584327 0.011261183 -0.0040291561 -2.7548714 0 1000200 -2.7548714 -2.7548714 -0.00054526625 -0.0020072869 -0.00036246868 0.00073395679 -2.7548714 0 1000300 -2.7548714 -2.7548714 0.00021184303 0.00032694778 0.00021342705 9.5154264e-05 -2.7548714 0 1000332 -2.7548714 -2.7548714 1.5269542e-05 1.6376847e-05 -4.2760951e-05 7.2192731e-05 -2.7548714 0 Loop time of 1.12936 on 1 procs for 371 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7548698366 -2.75487135716 -2.75487135716 Force two-norm initial, final = 0.00260319 1.4044e-07 Force max component initial, final = 0.00251006 1.00428e-07 Final line search alpha, max atom move = 1 1.00428e-07 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095234 | 0.0095234 | 0.0095234 | 0.0 | 0.84 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.03 Other | | 0.03042 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000332 -2.7551991 -2.7551991 -1.3360654 0.43833752 -0.16349411 -4.2830396 -2.7551991 0 1000400 -2.7552075 -2.7552075 -0.060872915 -0.053071598 -0.17924795 0.049700805 -2.7552075 0 1000500 -2.7552078 -2.7552078 -0.064481913 -0.065891368 -0.036613873 -0.090940497 -2.7552078 0 1000600 -2.7552078 -2.7552078 -0.0017098079 0.015743642 0.0039328374 -0.024805903 -2.7552078 0 1000700 -2.7552078 -2.7552078 0.0060537426 0.0039547561 0.0040472892 0.010159183 -2.7552078 0 1000800 -2.7552078 -2.7552078 -5.968293e-05 3.9751953e-05 4.1015778e-05 -0.00025981652 -2.7552078 0 1000900 -2.7552078 -2.7552078 -2.4542931e-06 -1.3879913e-05 -1.4233835e-05 2.0750869e-05 -2.7552078 0 1001000 -2.7552078 -2.7552078 2.051973e-06 2.5083216e-06 2.5129592e-06 1.1346383e-06 -2.7552078 0 1001037 -2.7552078 -2.7552078 1.1213963e-10 6.3015454e-09 -6.8712997e-09 9.0617318e-10 -2.7552078 0 Loop time of 1.72884 on 1 procs for 705 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75519909006 -2.75520782637 -2.75520782637 Force two-norm initial, final = 0.00617386 8.24042e-11 Force max component initial, final = 0.00595791 1.82474e-11 Final line search alpha, max atom move = 0.5 9.12371e-12 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 1.07 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.04 Other | | 0.06082 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001037 -2.7557239 -2.7557239 -2.0988726 0.65481307 -0.24723477 -6.704196 -2.7557239 0 1001100 -2.7557456 -2.7557456 0.20009708 0.086085967 0.42324527 0.090959994 -2.7557456 0 1001200 -2.7557458 -2.7557458 0.001630589 -0.010375085 0.0071352801 0.0081315721 -2.7557458 0 1001300 -2.7557458 -2.7557458 0.0069568411 0.0029511073 0.0063233419 0.011596074 -2.7557458 0 1001400 -2.7557458 -2.7557458 0.00010426008 0.00018423624 0.00015314328 -2.4599259e-05 -2.7557458 0 1001500 -2.7557458 -2.7557458 0.00052162735 0.00015626104 9.5880924e-05 0.0013127401 -2.7557458 0 1001600 -2.7557458 -2.7557458 -8.8509712e-05 -9.0373237e-05 -0.00021688226 4.1726358e-05 -2.7557458 0 1001619 -2.7557458 -2.7557458 9.0804981e-05 0.00021216693 8.3152977e-05 -2.2904965e-05 -2.7557458 0 Loop time of 1.37503 on 1 procs for 582 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75572393634 -2.7557457778 -2.7557457778 Force two-norm initial, final = 0.00965988 3.2735e-07 Force max component initial, final = 0.00932475 2.95039e-07 Final line search alpha, max atom move = 1 2.95039e-07 Iterations, force evaluations = 582 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3094 | 1.3094 | 1.3094 | 0.0 | 95.23 Neigh | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Comm | 0.015143 | 0.015143 | 0.015143 | 0.0 | 1.10 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.04 Other | | 0.04899 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1001619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001619 -2.7564507 -2.7564507 -2.8526457 0.83717968 -0.32792667 -9.0671902 -2.7564507 0 1001700 -2.7564902 -2.7564902 0.1368348 0.23915533 0.59778274 -0.42643367 -2.7564902 0 1001800 -2.7564915 -2.7564915 0.0028013907 0.024775551 -0.026475309 0.01010393 -2.7564915 0 1001900 -2.7564915 -2.7564915 -0.0011586732 -0.013467381 0.007410425 0.0025809361 -2.7564915 0 1002000 -2.7564915 -2.7564915 -0.00012277164 -0.0014329559 -0.0010719201 0.0021365611 -2.7564915 0 1002100 -2.7564915 -2.7564915 -0.0010323083 -0.00033569114 -0.00043483073 -0.002326403 -2.7564915 0 1002158 -2.7564915 -2.7564915 -0.00012205504 -0.00013319913 -0.00010633662 -0.00012662937 -2.7564915 0 Loop time of 1.25735 on 1 procs for 539 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 = -2.75645074735 -2.75649153835 -2.75649153835 Force two-norm initial, final = 0.0130594 3.10793e-07 Force max component initial, final = 0.012609 1.85177e-07 Final line search alpha, max atom move = 1 1.85177e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 94.01 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.09 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 1.16 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.04 Other | | 0.05901 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1002158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002158 -2.7573905 -2.7573905 -3.2473913 1.421205 -0.32700051 -10.836378 -2.7573905 0 1002200 -2.7574511 -2.7574511 0.056052234 -0.75722411 0.39858521 0.52679561 -2.7574511 0 1002300 -2.7574527 -2.7574527 0.014249428 0.021787537 0.014150289 0.0068104579 -2.7574527 0 1002400 -2.7574528 -2.7574528 -0.0059853372 -0.0022088645 -0.0054617574 -0.01028539 -2.7574528 0 1002500 -2.7574528 -2.7574528 1.2239356e-05 1.0309646e-05 7.4191938e-06 1.8989228e-05 -2.7574528 0 1002527 -2.7574528 -2.7574528 -2.787793e-07 -2.4281349e-06 -3.9436154e-08 1.6312331e-06 -2.7574528 0 Loop time of 0.818545 on 1 procs for 369 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 = -2.75739046563 -2.75745275791 -2.75745275791 Force two-norm initial, final = 0.0157028 2.00597e-08 Force max component initial, final = 0.0150654 3.47703e-09 Final line search alpha, max atom move = 0.5 1.73852e-09 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77523 | 0.77523 | 0.77523 | 0.0 | 94.71 Neigh | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.14 Comm | 0.0098252 | 0.0098252 | 0.0098252 | 0.0 | 1.20 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.04 Other | | 0.03191 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002527 -2.7585473 -2.7585473 -4.3257081 1.0310998 -0.47379146 -13.534433 -2.7585473 0 1002600 -2.7586401 -2.7586401 0.1645432 0.40419492 0.11430139 -0.024866698 -2.7586401 0 1002700 -2.7586422 -2.7586422 0.023259066 3.049536e-05 -0.0043674216 0.074114125 -2.7586422 0 1002800 -2.7586423 -2.7586423 0.0028253844 0.0044169112 0.021196621 -0.017137379 -2.7586423 0 1002900 -2.7586423 -2.7586423 1.5289839e-05 -0.00079226492 -0.0044259641 0.0052640986 -2.7586423 0 1003000 -2.7586423 -2.7586423 -3.4023923e-05 6.6270784e-05 -0.00019528281 2.6940262e-05 -2.7586423 0 1003045 -2.7586423 -2.7586423 -2.8671581e-06 -1.0697634e-05 1.7479024e-05 -1.5382863e-05 -2.7586423 0 Loop time of 1.62006 on 1 procs for 518 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75854732137 -2.75864228389 -2.75864228389 Force two-norm initial, final = 0.0194718 4.15366e-08 Force max component initial, final = 0.0188108 2.42848e-08 Final line search alpha, max atom move = 0.5 1.21424e-08 Iterations, force evaluations = 518 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 96.18 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 0.87 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.04 Other | | 0.04643 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1003045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003045 -2.7599216 -2.7599216 -4.8290466 1.3651919 -0.4036858 -15.448646 -2.7599216 0 1003100 -2.7600392 -2.7600392 -0.97006096 0.037761782 -1.0822817 -1.8656629 -2.7600392 0 1003200 -2.7600476 -2.7600476 -0.26160638 0.08879191 -0.54932306 -0.324288 -2.7600476 0 1003300 -2.7600482 -2.7600482 0.04122571 0.10006509 -0.056069824 0.079681867 -2.7600482 0 1003400 -2.7600483 -2.7600483 -0.069272665 -0.071207825 -0.06233356 -0.074276611 -2.7600483 0 1003500 -2.7600483 -2.7600483 -0.00080263979 -0.00088174869 -2.4518494e-05 -0.0015016522 -2.7600483 0 1003600 -2.7600483 -2.7600483 0.0015475764 0.0020098461 0.00093649471 0.0016963884 -2.7600483 0 1003607 -2.7600483 -2.7600483 0.00013266164 0.00010856758 0.00014125928 0.00014815806 -2.7600483 0 Loop time of 1.25422 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75992162943 -2.76004829875 -2.76004829875 Force two-norm initial, final = 0.0222464 3.69946e-07 Force max component initial, final = 0.021463 2.05844e-07 Final line search alpha, max atom move = 1 2.05844e-07 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 94.81 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 1.19 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.04 Other | | 0.04869 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1003607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003607 -2.7615075 -2.7615075 -5.9696 0.36661452 -0.56379983 -17.711615 -2.7615075 0 1003700 -2.7616704 -2.7616704 -0.18356382 0.1112399 0.057631648 -0.719563 -2.7616704 0 1003800 -2.7616727 -2.7616727 0.12158816 0.12853932 0.11064339 0.12558178 -2.7616727 0 1003900 -2.7616729 -2.7616729 -0.043802041 -0.06319143 -0.0789818 0.010767106 -2.7616729 0 1004000 -2.7616729 -2.7616729 0.0035935427 -0.0078811987 0.0092158532 0.0094459736 -2.7616729 0 1004100 -2.7616729 -2.7616729 0.010244016 0.019817896 0.0086029087 0.0023112419 -2.7616729 0 1004177 -2.7616729 -2.7616729 -0.00017307408 -9.6448317e-05 -0.00029143309 -0.00013134082 -2.7616729 0 Loop time of 1.36462 on 1 procs for 570 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76150751196 -2.76167293791 -2.76167293791 Force two-norm initial, final = 0.0253939 5.60778e-07 Force max component initial, final = 0.0245964 4.04531e-07 Final line search alpha, max atom move = 1 4.04531e-07 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 93.69 Neigh | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.08 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 1.76 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.04 Other | | 0.06024 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004177 -2.7632826 -2.7632826 -6.0841237 0.54740718 -0.78824538 -18.011533 -2.7632826 0 1004200 -2.76345 -2.76345 0.15965368 -5.2278347 2.015005 3.6917907 -2.76345 0 1004300 -2.7634677 -2.7634677 -0.20809262 -0.31503219 -0.19151126 -0.11773441 -2.7634677 0 1004400 -2.763468 -2.763468 -0.071971597 0.00032326207 -0.07499438 -0.14124367 -2.763468 0 1004500 -2.763468 -2.763468 0.0029143879 0.022852994 0.027329547 -0.041439377 -2.763468 0 1004600 -2.763468 -2.763468 0.013137178 0.014582993 0.0057471312 0.019081411 -2.763468 0 1004700 -2.763468 -2.763468 0.0037674312 0.0011101872 0.010141362 5.0744288e-05 -2.763468 0 1004800 -2.763468 -2.763468 0.0004006814 0.0026874886 9.7365017e-05 -0.0015828094 -2.763468 0 1004900 -2.763468 -2.763468 0.00013901497 0.00036074212 0.00052448207 -0.00046817929 -2.763468 0 1004935 -2.763468 -2.763468 -0.00083872186 -0.00070057906 -0.0005014685 -0.001314118 -2.763468 0 Loop time of 1.63716 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76328256574 -2.76346804566 -2.76346804566 Force two-norm initial, final = 0.0259179 2.3182e-06 Force max component initial, final = 0.0250001 1.82405e-06 Final line search alpha, max atom move = 1 1.82405e-06 Iterations, force evaluations = 758 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.551 | 1.551 | 1.551 | 0.0 | 94.74 Neigh | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.10 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 1.21 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.05 Other | | 0.06391 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004935 -2.7651575 -2.7651575 -6.2623889 0.27881934 -0.44195182 -18.624034 -2.7651575 0 1005000 -2.7653484 -2.7653484 0.27537124 0.1072045 -1.5762543 2.2951635 -2.7653484 0 1005100 -2.7653517 -2.7653517 -0.0063502069 -0.055468332 -0.028151656 0.064569367 -2.7653517 0 1005200 -2.7653517 -2.7653517 -2.3623789e-05 9.4815349e-05 -0.00015875784 -6.9288747e-06 -2.7653517 0 1005232 -2.7653517 -2.7653517 -1.8633531e-06 4.4335293e-05 -1.1196579e-05 -3.8728773e-05 -2.7653517 0 Loop time of 0.722284 on 1 procs for 297 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76515746471 -2.7653517336 -2.7653517336 Force two-norm initial, final = 0.0267459 8.50523e-08 Force max component initial, final = 0.0258365 6.14662e-08 Final line search alpha, max atom move = 1 6.14662e-08 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68477 | 0.68477 | 0.68477 | 0.0 | 94.81 Neigh | 0.0039229 | 0.0039229 | 0.0039229 | 0.0 | 0.54 Comm | 0.0080445 | 0.0080445 | 0.0080445 | 0.0 | 1.11 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.04 Other | | 0.0252 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1005232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005232 -2.7669787 -2.7669787 -6.1140849 -0.77212166 -0.13031752 -17.439816 -2.7669787 0 1005300 -2.7671439 -2.7671439 -0.78951801 -0.43380929 -1.1419817 -0.79276305 -2.7671439 0 1005400 -2.7671495 -2.7671495 0.17455628 0.055372941 0.41807226 0.050223637 -2.7671495 0 1005500 -2.7671501 -2.7671501 0.24565454 0.28512086 0.17070417 0.28113858 -2.7671501 0 1005600 -2.7671504 -2.7671504 -0.0011571693 0.020524877 0.016697451 -0.040693836 -2.7671504 0 1005700 -2.7671504 -2.7671504 0.0052273629 -0.004440022 -0.0040457845 0.024167895 -2.7671504 0 1005800 -2.7671504 -2.7671504 0.0054199403 0.0075162763 0.0033675282 0.0053760163 -2.7671504 0 1005900 -2.7671504 -2.7671504 -0.00020874731 -0.0014580394 0.0017276644 -0.00089586703 -2.7671504 0 1006000 -2.7671504 -2.7671504 -0.00020537395 -0.00017423818 -0.00017627045 -0.00026561321 -2.7671504 0 1006100 -2.7671504 -2.7671504 -2.0576887e-05 -6.4788971e-05 -2.2889625e-05 2.5947935e-05 -2.7671504 0 1006183 -2.7671504 -2.7671504 -2.2475019e-05 -2.254102e-05 -3.1322601e-05 -1.3561436e-05 -2.7671504 0 Loop time of 3.22584 on 1 procs for 951 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76697869988 -2.76715037697 -2.76715037697 Force two-norm initial, final = 0.0250701 5.68546e-08 Force max component initial, final = 0.0241814 4.34119e-08 Final line search alpha, max atom move = 1 4.34119e-08 Iterations, force evaluations = 951 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0395 | 3.0395 | 3.0395 | 0.0 | 94.22 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.02 Comm | 0.04149 | 0.04149 | 0.04149 | 0.0 | 1.29 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.03 Other | | 0.1429 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1006183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006183 -2.7685057 -2.7685057 -4.8982321 -1.0148536 0.409384 -14.089227 -2.7685057 0 1006200 -2.7686056 -2.7686056 -4.1000531 -1.9263363 -5.8663376 -4.5074854 -2.7686056 0 1006300 -2.7686172 -2.7686172 -0.0082276514 -0.019563348 -0.011375518 0.0062559117 -2.7686172 0 1006400 -2.7686173 -2.7686173 0.00014119731 -0.0078813295 0.0072905321 0.0010143893 -2.7686173 0 1006491 -2.7686173 -2.7686173 1.8211605e-05 -7.330366e-05 0.00017964728 -5.1708802e-05 -2.7686173 0 Loop time of 0.856417 on 1 procs for 308 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76850571751 -2.76861725733 -2.76861725733 Force two-norm initial, final = 0.0203012 3.10957e-07 Force max component initial, final = 0.0195264 2.48886e-07 Final line search alpha, max atom move = 1 2.48886e-07 Iterations, force evaluations = 308 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81951 | 0.81951 | 0.81951 | 0.0 | 95.69 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.11 Comm | 0.0083659 | 0.0083659 | 0.0083659 | 0.0 | 0.98 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.04 Other | | 0.0272 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006491 -2.7694631 -2.7694631 -2.8628317 -1.3045577 1.1787851 -8.4627224 -2.7694631 0 1006500 -2.7694942 -2.7694942 -2.0863158 0.84846083 -4.6029749 -2.5044335 -2.7694942 0 1006600 -2.7695022 -2.7695022 -0.05238613 -0.081754253 -0.058151204 -0.017252932 -2.7695022 0 1006700 -2.7695024 -2.7695024 0.011496642 0.0007664994 -0.081664744 0.11538817 -2.7695024 0 1006800 -2.7695024 -2.7695024 0.0048080116 0.0071079681 0.005895954 0.0014201126 -2.7695024 0 1006900 -2.7695024 -2.7695024 0.0003617606 -0.00056752518 0.0012322286 0.00042057839 -2.7695024 0 1007000 -2.7695024 -2.7695024 3.4505878e-05 0.0001547971 0.00039419335 -0.00044547282 -2.7695024 0 1007100 -2.7695024 -2.7695024 -5.1937721e-06 4.9834372e-05 -6.0168853e-05 -5.2468357e-06 -2.7695024 0 1007135 -2.7695024 -2.7695024 2.8842866e-06 -4.340756e-05 3.4960528e-05 1.7099892e-05 -2.7695024 0 Loop time of 1.64555 on 1 procs for 644 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76946305399 -2.76950238957 -2.76950238957 Force two-norm initial, final = 0.0124063 8.09464e-08 Force max component initial, final = 0.0117244 6.01248e-08 Final line search alpha, max atom move = 1 6.01248e-08 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 95.20 Neigh | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.07 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 1.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.05908 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1007135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007135 -2.7696518 -2.7696518 -0.55807472 -2.3013233 1.9344223 -1.3073232 -2.7696518 0 1007200 -2.769653 -2.769653 -0.0030086694 0.012731097 0.012231538 -0.033988643 -2.769653 0 1007300 -2.769653 -2.769653 -0.0077302472 -0.0076805788 -0.0033212043 -0.012188958 -2.769653 0 1007400 -2.769653 -2.769653 -0.00027952137 -0.00073561614 -0.00041277681 0.00030982883 -2.769653 0 1007488 -2.769653 -2.769653 1.1773449e-05 1.8558624e-05 3.1611853e-05 -1.485013e-05 -2.769653 0 Loop time of 0.876578 on 1 procs for 353 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76965182671 -2.76965297953 -2.76965297953 Force two-norm initial, final = 0.00456841 1.52209e-07 Force max component initial, final = 0.00318766 4.37812e-08 Final line search alpha, max atom move = 0.5 2.18906e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82607 | 0.82607 | 0.82607 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096262 | 0.0096262 | 0.0096262 | 0.0 | 1.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.04 Other | | 0.04047 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007488 -2.7690886 -2.7690886 1.9702558 -2.6646203 2.6397897 5.9355978 -2.7690886 0 1007500 -2.7691039 -2.7691039 -0.18509757 -0.2734535 0.15411082 -0.43595002 -2.7691039 0 1007600 -2.7691069 -2.7691069 -0.13971755 -0.1147969 -0.18166886 -0.12268687 -2.7691069 0 1007700 -2.769107 -2.769107 -0.0060159029 -0.021309005 -0.0018550556 0.0051163521 -2.769107 0 1007800 -2.769107 -2.769107 0.0019211685 0.0077013419 -0.0044326929 0.0024948567 -2.769107 0 1007900 -2.769107 -2.769107 0.0019264273 0.0039837071 0.0024064924 -0.00061091762 -2.769107 0 1007950 -2.769107 -2.769107 0.00022047675 0.00030835399 -5.0203847e-05 0.00040328011 -2.769107 0 Loop time of 1.20816 on 1 procs for 462 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76908864544 -2.76910696693 -2.76910696693 Force two-norm initial, final = 0.00999337 7.30192e-07 Force max component initial, final = 0.00822134 5.58555e-07 Final line search alpha, max atom move = 1 5.58555e-07 Iterations, force evaluations = 462 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 94.51 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 1.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.04 Other | | 0.05263 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007950 -2.7680024 -2.7680024 3.9037302 -2.7908922 3.0396732 11.46241 -2.7680024 0 1008000 -2.7680648 -2.7680648 0.32233171 0.21570702 0.36495481 0.38633331 -2.7680648 0 1008100 -2.7680662 -2.7680662 0.021070942 0.032221107 0.012542662 0.018449058 -2.7680662 0 1008200 -2.7680662 -2.7680662 0.019557573 0.024322066 0.028131678 0.0062189754 -2.7680662 0 1008300 -2.7680662 -2.7680662 0.0024442727 0.0026703946 0.0070223635 -0.00235994 -2.7680662 0 1008400 -2.7680662 -2.7680662 0.0001338538 0.00019683105 0.00013984228 6.4888074e-05 -2.7680662 0 1008402 -2.7680662 -2.7680662 -1.9075725e-05 -4.2973332e-05 -2.8069867e-05 1.3816025e-05 -2.7680662 0 Loop time of 1.57432 on 1 procs for 452 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76800243004 -2.7680662195 -2.7680662195 Force two-norm initial, final = 0.0174445 9.72751e-08 Force max component initial, final = 0.0158785 5.95549e-08 Final line search alpha, max atom move = 1 5.95549e-08 Iterations, force evaluations = 452 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 96.36 Neigh | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 0.19 Comm | 0.012667 | 0.012667 | 0.012667 | 0.0 | 0.80 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.03 Other | | 0.04111 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 1008402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008402 -2.7666838 -2.7666838 5.1206871 -2.2720258 3.0945728 14.539514 -2.7666838 0 1008500 -2.7667823 -2.7667823 0.028955469 0.02972841 0.012143744 0.044994252 -2.7667823 0 1008600 -2.7667824 -2.7667824 -0.0039516462 -0.001268862 -0.00034891556 -0.010237161 -2.7667824 0 1008700 -2.7667824 -2.7667824 -0.0051811326 0.0026581623 0.00298596 -0.02118752 -2.7667824 0 1008800 -2.7667824 -2.7667824 0.00046609422 0.00023221243 0.00047898552 0.00068708469 -2.7667824 0 1008900 -2.7667824 -2.7667824 -2.6851908e-05 -5.1076393e-05 -2.0318205e-05 -9.1611247e-06 -2.7667824 0 1008917 -2.7667824 -2.7667824 5.4833872e-05 3.9754354e-06 4.8743399e-05 0.00011178278 -2.7667824 0 Loop time of 1.31298 on 1 procs for 515 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.766683792 -2.7667824028 -2.7667824028 Force two-norm initial, final = 0.0215649 1.73247e-07 Force max component initial, final = 0.0201461 1.54879e-07 Final line search alpha, max atom move = 1 1.54879e-07 Iterations, force evaluations = 515 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2365 | 1.2365 | 1.2365 | 0.0 | 94.18 Neigh | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.12 Comm | 0.013667 | 0.013667 | 0.013667 | 0.0 | 1.04 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.04 Other | | 0.06053 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008917 -2.7653489 -2.7653489 5.1828848 -2.5390418 2.8780309 15.209665 -2.7653489 0 1009000 -2.7654526 -2.7654526 0.0070396248 -0.045004498 -0.13485069 0.20097406 -2.7654526 0 1009100 -2.7654545 -2.7654545 0.012682566 0.0022311393 0.011899973 0.023916585 -2.7654545 0 1009200 -2.7654545 -2.7654545 0.015215632 0.012040785 -0.0087217082 0.04232782 -2.7654545 0 1009300 -2.7654545 -2.7654545 -0.00043829232 -0.0010697016 -0.0005115858 0.0002664104 -2.7654545 0 1009400 -2.7654545 -2.7654545 0.00063732355 0.00034796423 0.00085903678 0.00070496963 -2.7654545 0 1009441 -2.7654545 -2.7654545 0.00037709986 0.00051391758 0.0003618126 0.00025556942 -2.7654545 0 Loop time of 1.99166 on 1 procs for 524 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76534890783 -2.76545452951 -2.76545452951 Force two-norm initial, final = 0.0224914 9.44166e-07 Force max component initial, final = 0.0210816 7.12661e-07 Final line search alpha, max atom move = 1 7.12661e-07 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8838 | 1.8838 | 1.8838 | 0.0 | 94.58 Neigh | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.10 Comm | 0.028595 | 0.028595 | 0.028595 | 0.0 | 1.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.02 Other | | 0.07672 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009441 -2.7641178 -2.7641178 4.8767494 -2.2319649 2.5147401 14.347473 -2.7641178 0 1009500 -2.7642094 -2.7642094 0.041978158 0.49252835 -0.0028597452 -0.36373413 -2.7642094 0 1009600 -2.7642108 -2.7642108 -0.0089206076 -0.0022771684 -0.015969274 -0.00851538 -2.7642108 0 1009700 -2.7642108 -2.7642108 -0.0006763146 0.0084155194 -0.0061296282 -0.004314835 -2.7642108 0 1009794 -2.7642108 -2.7642108 -9.5769325e-06 5.2652161e-05 -4.9962632e-05 -3.1420326e-05 -2.7642108 0 Loop time of 1.60068 on 1 procs for 353 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76411775476 -2.76421076138 -2.76421076138 Force two-norm initial, final = 0.0211273 3.05383e-07 Force max component initial, final = 0.0198934 7.30357e-08 Final line search alpha, max atom move = 0.5 3.65179e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 95.56 Neigh | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.12 Comm | 0.0096691 | 0.0096691 | 0.0096691 | 0.0 | 0.60 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.02 Other | | 0.05901 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009794 -2.7630608 -2.7630608 4.0577892 -2.1919703 1.9250991 12.440239 -2.7630608 0 1009800 -2.7631088 -2.7631088 0.26042421 0.56775065 2.5499521 -2.3364301 -2.7631088 0 1009900 -2.7631303 -2.7631303 0.19070724 -0.056442584 -0.12834567 0.75690998 -2.7631303 0 1010000 -2.7631306 -2.7631306 0.050660952 0.023123256 0.033453707 0.095405894 -2.7631306 0 1010100 -2.7631306 -2.7631306 0.010350151 0.010565546 0.010524814 0.0099600909 -2.7631306 0 1010200 -2.7631306 -2.7631306 0.00012127058 -7.6867509e-06 0.00012324339 0.00024825511 -2.7631306 0 1010300 -2.7631306 -2.7631306 2.6812335e-06 2.9467347e-06 -2.0213755e-07 5.2991033e-06 -2.7631306 0 1010360 -2.7631306 -2.7631306 -1.3329288e-09 -1.1925214e-08 9.2279521e-09 -1.3015242e-09 -2.7631306 0 Loop time of 1.91916 on 1 procs for 566 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76306079868 -2.7631306232 -2.7631306232 Force two-norm initial, final = 0.0183136 2.31138e-11 Force max component initial, final = 0.0172547 1.65463e-11 Final line search alpha, max atom move = 0.5 8.27316e-12 Iterations, force evaluations = 566 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8365 | 1.8365 | 1.8365 | 0.0 | 95.69 Neigh | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.10 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.78 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.03 Other | | 0.06499 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1010360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010360 -2.7622101 -2.7622101 3.5997121 -1.2776939 1.8611938 10.215636 -2.7622101 0 1010400 -2.7622563 -2.7622563 -0.00036668298 0.13228981 -0.087540017 -0.045849839 -2.7622563 0 1010500 -2.7622573 -2.7622573 -0.01001525 -0.13961724 0.072342777 0.037228707 -2.7622573 0 1010600 -2.7622574 -2.7622574 -0.003729551 -0.0003218849 0.00055297981 -0.011419748 -2.7622574 0 1010700 -2.7622574 -2.7622574 0.005766516 0.014117444 -0.0021118087 0.0052939127 -2.7622574 0 1010800 -2.7622574 -2.7622574 -0.00095859694 -0.0037661974 -0.00022850326 0.0011189099 -2.7622574 0 1010900 -2.7622574 -2.7622574 -6.1581671e-05 -4.0583372e-05 0.00010413589 -0.00024829753 -2.7622574 0 1011000 -2.7622574 -2.7622574 1.5783384e-05 -4.6340267e-06 1.5197749e-05 3.6786429e-05 -2.7622574 0 1011067 -2.7622574 -2.7622574 -1.1411311e-08 -3.2711938e-08 2.3207496e-08 -2.4729491e-08 -2.7622574 0 Loop time of 2.402 on 1 procs for 707 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76221012211 -2.76225738119 -2.76225738119 Force two-norm initial, final = 0.0149933 1.15936e-09 Force max component initial, final = 0.0141732 2.52239e-10 Final line search alpha, max atom move = 0.5 1.2612e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2929 | 2.2929 | 2.2929 | 0.0 | 95.46 Neigh | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.07 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 1.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.03 Other | | 0.07187 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011067 -2.7615802 -2.7615802 2.887082 -0.77995423 1.4074573 8.0337429 -2.7615802 0 1011100 -2.7616068 -2.7616068 0.40046558 0.36209051 0.21008259 0.62922364 -2.7616068 0 1011200 -2.761608 -2.761608 -0.0015281085 0.0027434456 0.015747188 -0.023074959 -2.761608 0 1011300 -2.761608 -2.761608 -0.0092678407 -0.0015918056 -0.015713876 -0.010497841 -2.761608 0 1011400 -2.761608 -2.761608 0.0029788843 -0.004217422 0.0096352423 0.0035188325 -2.761608 0 1011500 -2.761608 -2.761608 0.0027893815 0.0067906173 0.00078888295 0.00078864418 -2.761608 0 1011600 -2.761608 -2.761608 0.00024823932 0.00039073243 0.00036594545 -1.1959933e-05 -2.761608 0 1011700 -2.761608 -2.761608 6.1142656e-06 1.1715915e-05 5.3085081e-06 1.3183733e-06 -2.761608 0 1011775 -2.761608 -2.761608 -3.4232379e-08 2.0333112e-07 -2.7520738e-07 -3.0820873e-08 -2.761608 0 Loop time of 2.00952 on 1 procs for 708 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76158020349 -2.76160804354 -2.76160804354 Force two-norm initial, final = 0.0117089 8.39036e-10 Force max component initial, final = 0.0111489 3.81992e-10 Final line search alpha, max atom move = 0.5 1.90996e-10 Iterations, force evaluations = 708 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8867 | 1.8867 | 1.8867 | 0.0 | 93.89 Neigh | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.08 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 0.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.03 Other | | 0.1024 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011775 -2.761184 -2.761184 1.2502285 -0.94159248 0.41509856 4.2771793 -2.761184 0 1011800 -2.7611927 -2.7611927 -0.41530718 -0.68458572 -0.17478865 -0.38654716 -2.7611927 0 1011900 -2.7611941 -2.7611941 -0.090376995 -0.14817145 0.018747744 -0.14170728 -2.7611941 0 1012000 -2.7611942 -2.7611942 -0.00080482032 -0.014901477 0.023429927 -0.010942911 -2.7611942 0 1012100 -2.7611942 -2.7611942 0.0094461112 -0.0021208521 0.028405559 0.0020536263 -2.7611942 0 1012200 -2.7611942 -2.7611942 0.0012263878 0.0026586407 0.0023971074 -0.0013765847 -2.7611942 0 1012300 -2.7611942 -2.7611942 4.5431335e-05 0.00071021579 -0.00035004004 -0.00022388174 -2.7611942 0 1012389 -2.7611942 -2.7611942 -5.982111e-05 -5.0349826e-06 -6.962347e-05 -0.00010480488 -2.7611942 0 Loop time of 1.40809 on 1 procs for 614 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76118404816 -2.76119416622 -2.76119416622 Force two-norm initial, final = 0.00633645 1.90285e-07 Force max component initial, final = 0.005937 1.45475e-07 Final line search alpha, max atom move = 1 1.45475e-07 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3282 | 1.3282 | 1.3282 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 2.00 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.04 Other | | 0.05104 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012389 -2.7610113 -2.7610113 0.34267159 -0.54211622 0.0026755571 1.5674554 -2.7610113 0 1012400 -2.7610127 -2.7610127 -0.30041705 -0.59946336 -0.23089034 -0.07089745 -2.7610127 0 1012500 -2.7610129 -2.7610129 -0.013324805 -0.019105113 -0.00025587156 -0.020613429 -2.7610129 0 1012600 -2.7610129 -2.7610129 -0.0034510319 0.0030439232 -0.0031001315 -0.010296887 -2.7610129 0 1012700 -2.7610129 -2.7610129 -9.2353682e-05 0.00039953343 -0.00063231624 -4.4278241e-05 -2.7610129 0 1012744 -2.7610129 -2.7610129 -3.9549841e-07 -2.2069105e-08 -3.9728456e-07 -7.6714157e-07 -2.7610129 0 Loop time of 0.743585 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 = -2.76101131189 -2.76101287598 -2.76101287598 Force two-norm initial, final = 0.00240888 6.67904e-08 Force max component initial, final = 0.00217599 1.13423e-08 Final line search alpha, max atom move = 0.5 5.67116e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70564 | 0.70564 | 0.70564 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089283 | 0.0089283 | 0.0089283 | 0.0 | 1.20 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.04 Other | | 0.02861 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012744 -2.7610567 -2.7610567 -0.18186881 0.09346721 -0.076668503 -0.56240513 -2.7610567 0 1012800 -2.7610568 -2.7610568 0.017892741 0.014628801 -0.0024137201 0.041463141 -2.7610568 0 1012900 -2.7610568 -2.7610568 0.0054901676 0.0083023356 0.0053286105 0.0028395567 -2.7610568 0 1013000 -2.7610568 -2.7610568 0.00081507731 -0.0005240892 0.0024479195 0.00052140163 -2.7610568 0 1013100 -2.7610568 -2.7610568 -2.4728766e-05 -2.4898048e-05 -2.4882489e-05 -2.4405761e-05 -2.7610568 0 1013163 -2.7610568 -2.7610568 -3.7721844e-06 4.4110732e-06 4.0651694e-06 -1.9792796e-05 -2.7610568 0 Loop time of 1.00593 on 1 procs for 419 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76105667665 -2.76105683036 -2.76105683036 Force two-norm initial, final = 0.00082474 3.01683e-08 Force max component initial, final = 0.000780774 2.74779e-08 Final line search alpha, max atom move = 1 2.74779e-08 Iterations, force evaluations = 419 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95976 | 0.95976 | 0.95976 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010725 | 0.010725 | 0.010725 | 0.0 | 1.07 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.0349 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1013163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013163 -2.7613227 -2.7613227 -0.68623772 0.53856354 0.029499466 -2.6267762 -2.7613227 0 1013200 -2.7613264 -2.7613264 0.029746273 -0.049486609 0.25122934 -0.11250391 -2.7613264 0 1013300 -2.7613267 -2.7613267 0.016215132 0.001740684 0.039195279 0.0077094314 -2.7613267 0 1013400 -2.7613267 -2.7613267 0.0017414663 -0.0011319168 0.0035966781 0.0027596375 -2.7613267 0 1013500 -2.7613267 -2.7613267 0.00076818844 -0.00053188482 0.0010840887 0.0017523615 -2.7613267 0 1013595 -2.7613267 -2.7613267 -0.0002316591 -0.00016742259 -6.5907155e-05 -0.00046164755 -2.7613267 0 Loop time of 1.12142 on 1 procs for 432 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7613226756 -2.76132673015 -2.76132673015 Force two-norm initial, final = 0.00388021 6.96415e-07 Force max component initial, final = 0.00364664 6.40895e-07 Final line search alpha, max atom move = 1 6.40895e-07 Iterations, force evaluations = 432 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 0.97 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.04 Other | | 0.05175 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013595 -2.7618082 -2.7618082 -2.0438151 0.78040653 -1.2426375 -5.6692143 -2.7618082 0 1013600 -2.7618189 -2.7618189 0.62543869 -0.30840341 3.2728394 -1.0881199 -2.7618189 0 1013700 -2.7618243 -2.7618243 0.013403384 -0.063765062 0.067927196 0.036048019 -2.7618243 0 1013800 -2.7618243 -2.7618243 -0.0016579068 -0.0034849558 -0.0013371147 -0.00015164996 -2.7618243 0 1013900 -2.7618243 -2.7618243 -7.7360235e-06 0.00026701101 -0.0001923978 -9.7821281e-05 -2.7618243 0 1013948 -2.7618243 -2.7618243 -6.6672046e-06 1.2001459e-05 -2.9487789e-05 -2.515284e-06 -2.7618243 0 Loop time of 0.805378 on 1 procs for 353 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 = -2.76180824335 -2.76182434666 -2.76182434666 Force two-norm initial, final = 0.00838719 5.24272e-08 Force max component initial, final = 0.00786986 4.09288e-08 Final line search alpha, max atom move = 0.5 2.04644e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76374 | 0.76374 | 0.76374 | 0.0 | 94.83 Neigh | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.12 Comm | 0.0094914 | 0.0094914 | 0.0094914 | 0.0 | 1.18 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.04 Other | | 0.03079 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1013948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013948 -2.7625117 -2.7625117 -2.6480294 1.1789353 -1.2061291 -7.9168944 -2.7625117 0 1014000 -2.762542 -2.762542 -0.30746607 -0.25509559 0.14580425 -0.81310686 -2.762542 0 1014100 -2.7625438 -2.7625438 0.082146443 -0.14588709 0.17985228 0.21247414 -2.7625438 0 1014200 -2.7625438 -2.7625438 0.0081505164 -0.035757588 0.034801442 0.025407695 -2.7625438 0 1014300 -2.7625438 -2.7625438 0.00062623291 -0.00017620921 0.0013805945 0.00067431346 -2.7625438 0 1014400 -2.7625438 -2.7625438 0.00027490615 0.00036293746 8.4369267e-05 0.00037741172 -2.7625438 0 1014500 -2.7625438 -2.7625438 3.5998172e-05 1.1691923e-05 2.9673944e-05 6.6628648e-05 -2.7625438 0 1014600 -2.7625438 -2.7625438 4.1829957e-05 -3.433061e-05 6.9562645e-05 9.0257838e-05 -2.7625438 0 1014645 -2.7625438 -2.7625438 1.0028267e-06 2.1161306e-07 5.1812216e-07 2.2787448e-06 -2.7625438 0 Loop time of 1.50408 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 = -2.76251174894 -2.76254379345 -2.76254379345 Force two-norm initial, final = 0.011602 3.93688e-09 Force max component initial, final = 0.0109883 3.16283e-09 Final line search alpha, max atom move = 1 3.16283e-09 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4252 | 1.4252 | 1.4252 | 0.0 | 94.75 Neigh | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.08 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 1.21 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.05875 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014645 -2.7634324 -2.7634324 -3.017982 2.021403 -1.5580216 -9.5173274 -2.7634324 0 1014700 -2.763479 -2.763479 -0.42057948 -0.56218332 -0.30296689 -0.39658824 -2.763479 0 1014800 -2.7634819 -2.7634819 0.077698471 0.36072892 0.037175857 -0.16480936 -2.7634819 0 1014900 -2.7634823 -2.7634823 -0.038776852 0.0016466473 -0.053989115 -0.063988086 -2.7634823 0 1015000 -2.7634824 -2.7634824 0.022885911 0.02340205 0.022279335 0.022976347 -2.7634824 0 1015100 -2.7634824 -2.7634824 -0.0020236989 -0.00032423428 0.0050288878 -0.01077575 -2.7634824 0 1015200 -2.7634824 -2.7634824 -0.0019594363 -0.0061255735 -0.0032555424 0.0035028069 -2.7634824 0 1015300 -2.7634824 -2.7634824 0.0015055937 0.0020369929 0.0014328029 0.0010469852 -2.7634824 0 1015373 -2.7634824 -2.7634824 1.6545428e-06 1.2548159e-05 1.5031501e-05 -2.2616031e-05 -2.7634824 0 Loop time of 2.99141 on 1 procs for 728 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76343243691 -2.76348239846 -2.76348239846 Force two-norm initial, final = 0.0141485 4.19103e-08 Force max component initial, final = 0.0132068 3.1384e-08 Final line search alpha, max atom move = 1 3.1384e-08 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8722 | 2.8722 | 2.8722 | 0.0 | 96.01 Neigh | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.03 Comm | 0.043486 | 0.043486 | 0.043486 | 0.0 | 1.45 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.03 Other | | 0.07386 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015373 -2.7645469 -2.7645469 -3.8006712 2.0775855 -1.7963525 -11.683247 -2.7645469 0 1015400 -2.7646138 -2.7646138 -1.0399034 -2.0555796 0.11746555 -1.1815963 -2.7646138 0 1015500 -2.7646197 -2.7646197 0.031579284 0.012254765 0.055542659 0.02694043 -2.7646197 0 1015600 -2.7646198 -2.7646198 0.0057452728 0.013583246 -0.0094821498 0.013134723 -2.7646198 0 1015700 -2.7646198 -2.7646198 -0.00023006936 -0.0010662501 -0.00089926964 0.0012753116 -2.7646198 0 1015800 -2.7646198 -2.7646198 -0.00021224481 0.0002986913 -0.00034149446 -0.00059393128 -2.7646198 0 1015888 -2.7646198 -2.7646198 7.398496e-05 6.4150862e-05 0.00011077142 4.7032595e-05 -2.7646198 0 Loop time of 1.75341 on 1 procs for 515 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76454692547 -2.76461976228 -2.76461976228 Force two-norm initial, final = 0.0172016 1.90684e-07 Force max component initial, final = 0.0162082 1.53634e-07 Final line search alpha, max atom move = 1 1.53634e-07 Iterations, force evaluations = 515 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6927 | 1.6927 | 1.6927 | 0.0 | 96.54 Neigh | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.09 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 0.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.03 Other | | 0.04474 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015888 -2.7658056 -2.7658056 -4.7350433 1.4602692 -2.2729477 -13.392451 -2.7658056 0 1015900 -2.7658816 -2.7658816 -0.77284325 1.3285227 -2.0844561 -1.5625963 -2.7658816 0 1016000 -2.7658986 -2.7658986 -0.10959269 -0.28748937 0.033633458 -0.074922161 -2.7658986 0 1016100 -2.7658996 -2.7658996 0.0089456977 0.028349896 -0.010238201 0.0087253982 -2.7658996 0 1016200 -2.7658996 -2.7658996 0.010312029 -0.017768044 0.043984737 0.004719395 -2.7658996 0 1016300 -2.7658996 -2.7658996 0.0016622264 -0.0036692281 0.00057109879 0.0080848085 -2.7658996 0 1016400 -2.7658996 -2.7658996 0.00022483498 -0.00060037969 0.00087560738 0.00039927724 -2.7658996 0 1016500 -2.7658996 -2.7658996 5.7169012e-05 7.4789375e-05 0.00013370991 -3.6992246e-05 -2.7658996 0 1016598 -2.7658996 -2.7658996 0.00015049244 8.8037449e-05 0.00019436844 0.00016907143 -2.7658996 0 Loop time of 1.4646 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 = -2.76580559032 -2.76589963801 -2.76589963801 Force two-norm initial, final = 0.0195601 3.79252e-07 Force max component initial, final = 0.0185738 2.69484e-07 Final line search alpha, max atom move = 1 2.69484e-07 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 94.65 Neigh | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.13 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 1.24 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.05745 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016598 -2.7671255 -2.7671255 -4.4694517 2.251731 -2.5333491 -13.126737 -2.7671255 0 1016600 -2.7671308 -2.7671308 -1.6969426 -2.7399668 -2.2652083 -0.085652731 -2.7671308 0 1016700 -2.7672205 -2.7672205 -0.21124458 0.31747493 -0.11949689 -0.83171176 -2.7672205 0 1016800 -2.7672208 -2.7672208 -0.070126493 -0.080214889 -0.10876294 -0.021401654 -2.7672208 0 1016900 -2.7672208 -2.7672208 0.021377778 -0.0019062998 0.014065803 0.05197383 -2.7672208 0 1017000 -2.7672208 -2.7672208 0.0014370636 0.0030317583 0.0031607459 -0.0018813136 -2.7672208 0 1017100 -2.7672208 -2.7672208 -3.5050247e-05 -0.00015389346 -0.00013311193 0.00018185465 -2.7672208 0 1017200 -2.7672208 -2.7672208 4.7932136e-08 3.3713838e-07 3.2823872e-07 -5.2158069e-07 -2.7672208 0 1017300 -2.7672208 -2.7672208 -4.8085709e-09 -4.3981484e-09 -4.512846e-09 -5.5147184e-09 -2.7672208 0 1017301 -2.7672208 -2.7672208 -4.8085709e-09 -4.3981484e-09 -4.512846e-09 -5.5147184e-09 -2.7672208 0 Loop time of 1.63371 on 1 procs for 703 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76712550984 -2.76722082727 -2.76722082727 Force two-norm initial, final = 0.0194337 2.18328e-11 Force max component initial, final = 0.0181987 7.64589e-12 Final line search alpha, max atom move = 0.5 3.82295e-12 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5442 | 1.5442 | 1.5442 | 0.0 | 94.52 Neigh | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.11 Comm | 0.017917 | 0.017917 | 0.017917 | 0.0 | 1.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.069 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017301 -2.7683477 -2.7683477 -4.2262576 1.9393733 -2.6812627 -11.936883 -2.7683477 0 1017400 -2.7684237 -2.7684237 -0.14904047 -0.70195257 0.211226 0.043605167 -2.7684237 0 1017500 -2.7684264 -2.7684264 -0.014269406 0.1464169 -0.13068423 -0.058540881 -2.7684264 0 1017600 -2.7684268 -2.7684268 0.065799294 0.020500637 0.032725136 0.14417211 -2.7684268 0 1017700 -2.768427 -2.768427 -0.014905914 -0.013314083 -0.015433416 -0.015970243 -2.768427 0 1017800 -2.768427 -2.768427 -0.003156175 -0.0046683989 -0.0049225824 0.00012245626 -2.768427 0 1017900 -2.768427 -2.768427 -0.00035181425 -0.0012369915 -0.002241554 0.0024231027 -2.768427 0 1018000 -2.768427 -2.768427 0.00017116335 7.4339218e-05 -0.00014067036 0.00057982118 -2.768427 0 1018045 -2.768427 -2.768427 0.00039438504 0.00029396749 0.00060665458 0.00028253307 -2.768427 0 Loop time of 1.96606 on 1 procs for 744 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76834770575 -2.76842696963 -2.76842696963 Force two-norm initial, final = 0.0177572 1.01513e-06 Force max component initial, final = 0.0165432 8.40579e-07 Final line search alpha, max atom move = 1 8.40579e-07 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 91.88 Neigh | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 0.10 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.1379 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018045 -2.7692399 -2.7692399 -2.8831741 2.4887709 -2.6117177 -8.5265754 -2.7692399 0 1018100 -2.7692794 -2.7692794 0.059456362 0.12754386 -0.071777269 0.1226025 -2.7692794 0 1018200 -2.7692805 -2.7692805 0.033103464 0.029113406 0.041071227 0.029125759 -2.7692805 0 1018300 -2.7692806 -2.7692806 -0.0035090035 0.01795755 0.020246658 -0.048731219 -2.7692806 0 1018400 -2.7692806 -2.7692806 0.0043902152 -0.0028680213 0.013132414 0.0029062528 -2.7692806 0 1018500 -2.7692806 -2.7692806 0.0011461639 -0.00039292419 -3.8673e-05 0.0038700888 -2.7692806 0 1018591 -2.7692806 -2.7692806 -1.0319355e-05 1.2167233e-05 -2.0657383e-05 -2.2467916e-05 -2.7692806 0 Loop time of 1.38585 on 1 procs for 546 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76923994878 -2.76928057145 -2.76928057145 Force two-norm initial, final = 0.0132389 5.06424e-08 Force max component initial, final = 0.0118132 3.11303e-08 Final line search alpha, max atom move = 1 3.11303e-08 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 94.13 Neigh | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.17 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.21 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.04 Other | | 0.04789 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018591 -2.7695352 -2.7695352 -1.2341029 1.9577875 -2.3816693 -3.278427 -2.7695352 0 1018600 -2.7695392 -2.7695392 0.21169593 0.66471232 0.072654685 -0.10227921 -2.7695392 0 1018700 -2.7695405 -2.7695405 -0.02087541 -0.032133772 -0.070147666 0.039655209 -2.7695405 0 1018800 -2.7695406 -2.7695406 -0.0017839271 -4.8038631e-05 0.0010664546 -0.0063701973 -2.7695406 0 1018900 -2.7695406 -2.7695406 0.0037518233 0.0046700028 -0.00014431206 0.0067297792 -2.7695406 0 1019000 -2.7695406 -2.7695406 -0.00086205442 -0.0014730561 0.00068456166 -0.0017976688 -2.7695406 0 1019100 -2.7695406 -2.7695406 -3.7740348e-05 3.0929989e-05 -3.7041722e-05 -0.00010710931 -2.7695406 0 1019200 -2.7695406 -2.7695406 -2.8410715e-05 -4.7869263e-05 -6.0816968e-05 2.3454085e-05 -2.7695406 0 1019300 -2.7695406 -2.7695406 2.7391458e-06 1.1055308e-05 5.5919242e-06 -8.4297943e-06 -2.7695406 0 1019400 -2.7695406 -2.7695406 1.5242019e-07 -1.1036727e-06 2.035581e-06 -4.7464777e-07 -2.7695406 0 1019479 -2.7695406 -2.7695406 1.1787131e-07 4.1289052e-08 1.7477746e-07 1.3754742e-07 -2.7695406 0 Loop time of 2.02545 on 1 procs for 888 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 = -2.76953517865 -2.76954058028 -2.76954058028 Force two-norm initial, final = 0.00633658 3.14105e-10 Force max component initial, final = 0.00454122 2.42105e-10 Final line search alpha, max atom move = 1 2.42105e-10 Iterations, force evaluations = 888 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.924 | 1.924 | 1.924 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 1.16 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.05 Other | | 0.07695 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019479 -2.7690783 -2.7690783 1.7217295 2.5999216 -2.1433768 4.7086437 -2.7690783 0 1019500 -2.7690889 -2.7690889 -0.064745096 0.21905616 -0.29582549 -0.11746596 -2.7690889 0 1019600 -2.7690899 -2.7690899 -0.0074299978 -0.0015834773 -6.3668375e-05 -0.020642848 -2.7690899 0 1019700 -2.7690899 -2.7690899 0.0099325499 0.017626729 0.017882091 -0.0057111701 -2.7690899 0 1019800 -2.7690899 -2.7690899 7.7627642e-05 5.9075065e-05 9.0791207e-05 8.3016654e-05 -2.7690899 0 1019835 -2.7690899 -2.7690899 -1.4978204e-07 3.6474705e-07 -2.2329991e-07 -5.9079325e-07 -2.7690899 0 Loop time of 0.908855 on 1 procs for 356 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76907827637 -2.76908987524 -2.76908987524 Force two-norm initial, final = 0.00822674 3.57318e-08 Force max component initial, final = 0.0065218 5.92081e-09 Final line search alpha, max atom move = 0.5 2.96041e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8676 | 0.8676 | 0.8676 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009481 | 0.009481 | 0.009481 | 0.0 | 1.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.04 Other | | 0.0313 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1019835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019835 -2.7678829 -2.7678829 4.2033214 1.1347776 -0.9611822 12.436369 -2.7678829 0 1019900 -2.767953 -2.767953 -1.0705422 -0.43282952 -2.0956485 -0.68314855 -2.767953 0 1020000 -2.7679576 -2.7679576 -0.051586113 -0.050877784 0.09610169 -0.19998225 -2.7679576 0 1020100 -2.7679578 -2.7679578 -0.022979704 -0.032931855 -0.011184232 -0.024823024 -2.7679578 0 1020200 -2.7679578 -2.7679578 -0.0015688965 -0.0036964852 -0.0041948084 0.0031846042 -2.7679578 0 1020300 -2.7679579 -2.7679579 -0.00023212733 0.00036098166 -0.0017029722 0.00064560853 -2.7679579 0 1020400 -2.7679579 -2.7679579 -3.085937e-05 -0.0020282967 0.0012179823 0.00071773635 -2.7679579 0 1020438 -2.7679579 -2.7679579 0.00021726143 0.00057444392 0.00060774151 -0.00053040116 -2.7679579 0 Loop time of 1.53524 on 1 procs for 603 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7678829159 -2.76795785086 -2.76795785086 Force two-norm initial, final = 0.0180044 1.37485e-06 Force max component initial, final = 0.0172271 8.42102e-07 Final line search alpha, max atom move = 1 8.42102e-07 Iterations, force evaluations = 603 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4277 | 1.4277 | 1.4277 | 0.0 | 93.00 Neigh | 0.0034051 | 0.0034051 | 0.0034051 | 0.0 | 0.22 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 1.11 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.04 Other | | 0.08638 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1020438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020438 -2.7661906 -2.7661906 6.3942805 0.81884441 -0.2046205 18.568618 -2.7661906 0 1020500 -2.7663466 -2.7663466 0.090494781 -0.042731066 0.061322622 0.25289279 -2.7663466 0 1020600 -2.7663483 -2.7663483 0.0051109084 0.0038257268 0.017385544 -0.0058785453 -2.7663483 0 1020700 -2.7663483 -2.7663483 0.001184282 0.0032761845 -0.0021427604 0.0024194221 -2.7663483 0 1020800 -2.7663483 -2.7663483 5.7410941e-05 0.00014480123 0.00021835328 -0.00019092169 -2.7663483 0 1020900 -2.7663483 -2.7663483 4.3349801e-05 8.7205307e-05 2.8724607e-05 1.4119489e-05 -2.7663483 0 1021000 -2.7663483 -2.7663483 7.3712652e-05 4.3514315e-05 6.653199e-05 0.00011109165 -2.7663483 0 1021100 -2.7663483 -2.7663483 6.0151245e-06 -5.3572572e-06 6.9773006e-06 1.642533e-05 -2.7663483 0 1021101 -2.7663483 -2.7663483 6.5343002e-06 1.3906485e-05 2.6198542e-06 3.0765609e-06 -2.7663483 0 Loop time of 1.62837 on 1 procs for 663 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76619064208 -2.7663483095 -2.7663483095 Force two-norm initial, final = 0.0267196 2.03842e-08 Force max component initial, final = 0.0257291 1.92789e-08 Final line search alpha, max atom move = 1 1.92789e-08 Iterations, force evaluations = 663 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 93.98 Neigh | 0.0031059 | 0.0031059 | 0.0031059 | 0.0 | 0.19 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 1.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.07566 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1021101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021101 -2.7643061 -2.7643061 7.6182573 0.48690834 0.32710769 22.040756 -2.7643061 0 1021200 -2.7645177 -2.7645177 0.27425652 0.23528072 0.31416196 0.27332688 -2.7645177 0 1021300 -2.7645191 -2.7645191 0.028551201 0.0019003607 0.021393251 0.062359991 -2.7645191 0 1021400 -2.7645192 -2.7645192 0.016973133 -0.065937012 -0.0091246243 0.12598104 -2.7645192 0 1021500 -2.7645192 -2.7645192 -0.0022991471 -0.00081013363 -0.0012195215 -0.0048677863 -2.7645192 0 1021600 -2.7645192 -2.7645192 -0.00024489591 -0.00076985374 3.0620297e-05 4.5457122e-06 -2.7645192 0 1021700 -2.7645192 -2.7645192 -8.9702842e-06 2.1724705e-05 -5.1980704e-05 3.3451457e-06 -2.7645192 0 1021721 -2.7645192 -2.7645192 7.1123663e-06 1.7227648e-05 -2.2126089e-05 2.6235539e-05 -2.7645192 0 Loop time of 1.50064 on 1 procs for 620 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76430609121 -2.76451919407 -2.76451919407 Force two-norm initial, final = 0.0316796 6.22027e-08 Force max component initial, final = 0.0305525 3.63649e-08 Final line search alpha, max atom move = 1 3.63649e-08 Iterations, force evaluations = 620 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 94.90 Neigh | 0.0033181 | 0.0033181 | 0.0033181 | 0.0 | 0.22 Comm | 0.017062 | 0.017062 | 0.017062 | 0.0 | 1.14 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.05544 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1021721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021721 -2.7624459 -2.7624459 7.6241696 -0.54797043 0.56421627 22.856263 -2.7624459 0 1021800 -2.762668 -2.762668 0.015317807 0.16302933 -0.030456469 -0.086619442 -2.762668 0 1021900 -2.7626693 -2.7626693 0.076821304 0.098000208 0.035283073 0.097180632 -2.7626693 0 1022000 -2.7626693 -2.7626693 0.00036994672 0.0033703841 0.00027203027 -0.0025325743 -2.7626693 0 1022084 -2.7626693 -2.7626693 -5.618967e-06 -1.2740016e-05 -3.6356613e-06 -4.8122429e-07 -2.7626693 0 Loop time of 0.909459 on 1 procs for 363 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76244591611 -2.76266929012 -2.76266929012 Force two-norm initial, final = 0.0328423 1.37503e-07 Force max component initial, final = 0.0316986 2.83869e-08 Final line search alpha, max atom move = 0.5 1.41934e-08 Iterations, force evaluations = 363 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86283 | 0.86283 | 0.86283 | 0.0 | 94.87 Neigh | 0.0041368 | 0.0041368 | 0.0041368 | 0.0 | 0.45 Comm | 0.010011 | 0.010011 | 0.010011 | 0.0 | 1.10 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.04 Other | | 0.03205 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1022084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022084 -2.7607401 -2.7607401 7.5588238 -0.35323427 0.95370364 22.076002 -2.7607401 0 1022100 -2.7609219 -2.7609219 -0.57079489 -2.7984324 1.969133 -0.88308525 -2.7609219 0 1022200 -2.7609432 -2.7609432 -0.33075171 -0.7097266 -0.19625069 -0.086277853 -2.7609432 0 1022300 -2.7609457 -2.7609457 0.12957172 0.028958068 0.21310625 0.14665086 -2.7609457 0 1022400 -2.7609457 -2.7609457 -0.0054497214 0.065616741 -0.015434809 -0.066531096 -2.7609457 0 1022500 -2.7609458 -2.7609458 -0.0075187922 -0.015606138 0.0087524239 -0.015702663 -2.7609458 0 1022600 -2.7609458 -2.7609458 -0.0066862136 -0.0068273883 0.00074270383 -0.013973956 -2.7609458 0 1022700 -2.7609458 -2.7609458 -0.0020779451 0.00054183524 -0.0032609897 -0.0035146808 -2.7609458 0 1022790 -2.7609458 -2.7609458 -9.9434385e-07 -3.4477931e-07 -1.7752111e-06 -8.6304118e-07 -2.7609458 0 Loop time of 1.84294 on 1 procs for 706 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76074012751 -2.76094579255 -2.76094579255 Force two-norm initial, final = 0.0317202 1.12656e-07 Force max component initial, final = 0.0306322 2.37622e-08 Final line search alpha, max atom move = 0.5 1.18811e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7387 | 1.7387 | 1.7387 | 0.0 | 94.35 Neigh | 0.0044291 | 0.0044291 | 0.0044291 | 0.0 | 0.24 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 1.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.07918 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1022790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022790 -2.7615604 -2.7615604 -2.3398431 -0.5294168 0.63001933 -7.1201318 -2.7615604 0 1022800 -2.7615808 -2.7615808 -0.72093248 -0.89694418 -1.0789239 -0.18692931 -2.7615808 0 1022900 -2.7615856 -2.7615856 0.025539622 0.049880529 0.11742321 -0.090684873 -2.7615856 0 1023000 -2.7615859 -2.7615859 0.011159468 0.031954416 0.017466916 -0.015942929 -2.7615859 0 1023100 -2.7615859 -2.7615859 0.021728036 0.035583984 0.035483662 -0.0058835374 -2.7615859 0 1023200 -2.7615859 -2.7615859 -0.0014587336 -0.0048520597 0.0040971566 -0.0036212979 -2.7615859 0 1023300 -2.7615859 -2.7615859 -0.0064608213 -0.012316084 -0.0061381541 -0.00092822533 -2.7615859 0 1023400 -2.7615859 -2.7615859 0.00040072172 0.0008421714 0.00044579512 -8.5801352e-05 -2.7615859 0 1023494 -2.7615859 -2.7615859 2.6067745e-06 -1.5345673e-05 -7.6509463e-06 3.0816943e-05 -2.7615859 0 Loop time of 1.67482 on 1 procs for 704 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76156035888 -2.76158586447 -2.76158586447 Force two-norm initial, final = 0.0102803 7.20535e-08 Force max component initial, final = 0.00988492 4.27839e-08 Final line search alpha, max atom move = 0.5 2.13919e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 95.23 Neigh | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.06 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 1.09 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.04 Other | | 0.05987 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023494 -2.7598878 -2.7598878 6.2119746 -1.6375177 0.72903389 19.544408 -2.7598878 0 1023500 -2.7599957 -2.7599957 -0.65934586 0.50811935 2.1259017 -4.6120587 -2.7599957 0 1023600 -2.7600477 -2.7600477 0.81221264 0.65533785 1.1658851 0.61541495 -2.7600477 0 1023700 -2.7600496 -2.7600496 -0.011472062 -0.09848747 -0.035279767 0.09935105 -2.7600496 0 1023800 -2.7600497 -2.7600497 -0.032937792 -0.0077561774 -0.026154596 -0.064902603 -2.7600497 0 1023900 -2.7600497 -2.7600497 0.030211582 0.049197273 0.016760552 0.02467692 -2.7600497 0 1024000 -2.7600497 -2.7600497 0.0041988603 0.0055837318 0.004561088 0.0024517612 -2.7600497 0 1024100 -2.7600497 -2.7600497 0.00010515881 0.00022721363 2.8325513e-05 5.993729e-05 -2.7600497 0 1024178 -2.7600497 -2.7600497 -8.2265561e-05 8.1543078e-05 -2.8940727e-05 -0.00029939903 -2.7600497 0 Loop time of 1.65794 on 1 procs for 684 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 = -2.75988779847 -2.76004974078 -2.76004974078 Force two-norm initial, final = 0.028158 4.36133e-07 Force max component initial, final = 0.0271285 4.15562e-07 Final line search alpha, max atom move = 1 4.15562e-07 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.558 | 1.558 | 1.558 | 0.0 | 93.97 Neigh | 0.003428 | 0.003428 | 0.003428 | 0.0 | 0.21 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 1.15 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.07661 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1024178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024178 -2.7586027 -2.7586027 5.896685 -1.0849962 1.0435887 17.731463 -2.7586027 0 1024200 -2.7587175 -2.7587175 -1.8861245 -1.9794944 -1.2618172 -2.4170619 -2.7587175 0 1024300 -2.7587311 -2.7587311 0.099568623 -0.24791088 -0.19266544 0.73928219 -2.7587311 0 1024400 -2.7587323 -2.7587323 0.021892596 0.13959242 0.0047443711 -0.078658997 -2.7587323 0 1024500 -2.7587326 -2.7587326 0.035631846 -0.016819477 0.054373797 0.069341217 -2.7587326 0 1024600 -2.7587328 -2.7587328 -0.0061037748 -0.0054158327 -0.0029582035 -0.0099372883 -2.7587328 0 1024700 -2.7587328 -2.7587328 -0.00031216766 -0.0010044546 -7.1977428e-05 0.00013992904 -2.7587328 0 1024800 -2.7587328 -2.7587328 7.4926776e-05 0.00012083284 -0.00047734073 0.00058128822 -2.7587328 0 1024888 -2.7587328 -2.7587328 -1.0633543e-06 -1.625142e-06 -4.9849648e-08 -1.5150712e-06 -2.7587328 0 Loop time of 1.82177 on 1 procs for 710 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75860268292 -2.75873276392 -2.75873276392 Force two-norm initial, final = 0.0254906 3.35934e-09 Force max component initial, final = 0.0246231 2.25789e-09 Final line search alpha, max atom move = 0.5 1.12894e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.737 | 1.737 | 1.737 | 0.0 | 95.35 Neigh | 0.0043037 | 0.0043037 | 0.0043037 | 0.0 | 0.24 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 1.03 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.04 Other | | 0.06079 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1024888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024888 -2.7575421 -2.7575421 4.6164692 -1.2434845 0.63281974 14.460072 -2.7575421 0 1024900 -2.7576148 -2.7576148 0.43628678 3.0416299 -0.69309198 -1.0396776 -2.7576148 0 1025000 -2.7576293 -2.7576293 -0.10132015 -0.35355503 0.091339464 -0.041744888 -2.7576293 0 1025100 -2.7576312 -2.7576312 -0.11135835 -0.048599251 -0.19838846 -0.087087334 -2.7576312 0 1025200 -2.7576316 -2.7576316 -0.040008584 -0.16300682 0.04134273 0.0016383341 -2.7576316 0 1025300 -2.7576318 -2.7576318 -0.006012521 -0.006987427 -0.0027705534 -0.0082795826 -2.7576318 0 1025400 -2.7576318 -2.7576318 -0.00070832175 0.00027915252 -9.3048288e-05 -0.0023110695 -2.7576318 0 1025500 -2.7576318 -2.7576318 0.00013106014 -4.2550829e-05 -8.4643397e-05 0.00052037465 -2.7576318 0 1025600 -2.7576318 -2.7576318 -3.8185523e-06 -2.3106247e-06 -1.0097098e-05 9.5206581e-07 -2.7576318 0 1025700 -2.7576318 -2.7576318 -4.9300863e-06 -6.8458113e-06 -1.2853515e-05 4.9090677e-06 -2.7576318 0 1025800 -2.7576318 -2.7576318 -4.2541064e-07 -6.647698e-07 9.415527e-07 -1.5530148e-06 -2.7576318 0 1025900 -2.7576318 -2.7576318 2.3171576e-07 4.2481208e-08 3.6805346e-07 2.8461261e-07 -2.7576318 0 1025945 -2.7576318 -2.7576318 4.3575799e-10 8.6356461e-10 1.0032119e-10 3.4338818e-10 -2.7576318 0 Loop time of 2.62687 on 1 procs for 1057 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7575421265 -2.75763180832 -2.75763180832 Force two-norm initial, final = 0.0208305 3.8934e-11 Force max component initial, final = 0.0200889 8.08505e-12 Final line search alpha, max atom move = 0.5 4.04252e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5002 | 2.5002 | 2.5002 | 0.0 | 95.18 Neigh | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.07 Comm | 0.028863 | 0.028863 | 0.028863 | 0.0 | 1.10 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.04 Other | | 0.09453 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025945 -2.7566907 -2.7566907 3.3353897 -1.3635208 0.26103683 11.108653 -2.7566907 0 1026000 -2.7567445 -2.7567445 0.76416436 0.878437 0.65680292 0.75725316 -2.7567445 0 1026100 -2.7567475 -2.7567475 0.0139549 -0.10933526 0.063971813 0.087228145 -2.7567475 0 1026200 -2.7567475 -2.7567475 -0.029231311 -0.016761105 -0.034183165 -0.036749664 -2.7567475 0 1026300 -2.7567475 -2.7567475 0.020935025 0.021699739 0.02054502 0.020560317 -2.7567475 0 1026400 -2.7567476 -2.7567476 0.0021810718 0.0098391578 0.00065697589 -0.0039529182 -2.7567476 0 1026500 -2.7567476 -2.7567476 3.9383118e-05 6.8906512e-05 5.007861e-05 -8.3576724e-07 -2.7567476 0 1026600 -2.7567476 -2.7567476 1.0115773e-06 1.0252412e-06 2.8222059e-06 -8.127152e-07 -2.7567476 0 1026655 -2.7567476 -2.7567476 -1.0122788e-09 -1.7509578e-09 2.9464696e-09 -4.2323483e-09 -2.7567476 0 Loop time of 1.62431 on 1 procs for 710 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75669065635 -2.75674755119 -2.75674755119 Force two-norm initial, final = 0.0160805 1.27289e-10 Force max component initial, final = 0.0154384 2.76436e-11 Final line search alpha, max atom move = 0.5 1.38218e-11 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5266 | 1.5266 | 1.5266 | 0.0 | 93.98 Neigh | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.10 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 1.16 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.05 Other | | 0.07653 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026655 -2.7560516 -2.7560516 2.4160296 -1.137819 0.12557572 8.260332 -2.7560516 0 1026700 -2.7560807 -2.7560807 0.0075511467 0.35919337 -0.41456536 0.078025436 -2.7560807 0 1026800 -2.7560831 -2.7560831 -0.15638487 -0.034354903 -0.3009795 -0.1338202 -2.7560831 0 1026900 -2.7560834 -2.7560834 0.038003355 0.062626643 0.027051884 0.024331538 -2.7560834 0 1027000 -2.7560835 -2.7560835 -0.0087004017 0.0029829807 -0.010941818 -0.018142367 -2.7560835 0 1027100 -2.7560835 -2.7560835 0.0016752399 -0.0018494887 -0.00085818457 0.0077333929 -2.7560835 0 1027200 -2.7560835 -2.7560835 -0.00024646867 -0.0023681616 -0.003941103 0.0055698586 -2.7560835 0 1027300 -2.7560835 -2.7560835 -0.00044469444 -0.00069302951 -0.00056420396 -7.6849849e-05 -2.7560835 0 1027359 -2.7560835 -2.7560835 -5.6120587e-05 9.4373533e-06 -1.7041725e-05 -0.00016075739 -2.7560835 0 Loop time of 1.72418 on 1 procs for 704 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75605164038 -2.75608346815 -2.75608346815 Force two-norm initial, final = 0.0119852 2.46468e-07 Force max component initial, final = 0.0114833 2.23478e-07 Final line search alpha, max atom move = 0.5 1.11739e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6234 | 1.6234 | 1.6234 | 0.0 | 94.16 Neigh | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.12 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 1.06 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.04 Other | | 0.07968 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027359 -2.7556116 -2.7556116 1.8954586 -0.60152597 0.24913755 6.0387643 -2.7556116 0 1027400 -2.7556272 -2.7556272 0.32723482 -0.39993612 0.72704205 0.65459854 -2.7556272 0 1027500 -2.7556279 -2.7556279 -0.010747096 -0.03186194 -0.032795887 0.032416537 -2.7556279 0 1027600 -2.7556279 -2.7556279 -0.010428566 -0.018889947 -0.0056108418 -0.0067849074 -2.7556279 0 1027700 -2.7556279 -2.7556279 -0.0011080679 -0.00041711387 -0.0010670447 -0.0018400451 -2.7556279 0 1027752 -2.7556279 -2.7556279 -1.3390266e-06 -1.3663163e-05 -4.6341952e-05 5.5988035e-05 -2.7556279 0 Loop time of 0.76141 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75561163103 -2.75562788237 -2.75562788237 Force two-norm initial, final = 0.00870551 1.29316e-07 Force max component initial, final = 0.00839664 7.78489e-08 Final line search alpha, max atom move = 0.5 3.89245e-08 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7206 | 0.7206 | 0.7206 | 0.0 | 94.64 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.15 Comm | 0.0095787 | 0.0095787 | 0.0095787 | 0.0 | 1.26 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.05 Other | | 0.02963 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1027752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027752 -2.7553695 -2.7553695 1.0451609 -0.33173575 0.13061651 3.3366021 -2.7553695 0 1027800 -2.7553744 -2.7553744 0.16226555 0.064985812 -0.0024807488 0.42429159 -2.7553744 0 1027900 -2.7553746 -2.7553746 0.013490157 -0.0025353101 0.0077060248 0.035299756 -2.7553746 0 1028000 -2.7553746 -2.7553746 0.0040694413 0.0076091197 0.0073265858 -0.0027273815 -2.7553746 0 1028100 -2.7553746 -2.7553746 0.0001643151 0.00038334817 -6.971762e-05 0.00017931476 -2.7553746 0 1028200 -2.7553746 -2.7553746 -1.6458508e-06 -1.6517447e-06 -1.5155816e-06 -1.7702262e-06 -2.7553746 0 1028300 -2.7553746 -2.7553746 -3.5472742e-07 -3.243396e-08 -7.369629e-07 -2.9478542e-07 -2.7553746 0 1028400 -2.7553746 -2.7553746 -1.3994102e-08 -3.4092782e-08 7.1400936e-09 -1.5029618e-08 -2.7553746 0 1028456 -2.7553746 -2.7553746 1.1410926e-10 -1.7853342e-10 5.0766879e-10 1.3192427e-11 -2.7553746 0 Loop time of 1.51158 on 1 procs for 704 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 = -2.75536954581 -2.75537459013 -2.75537459013 Force two-norm initial, final = 0.00480939 1.3803e-12 Force max component initial, final = 0.00464013 7.06061e-13 Final line search alpha, max atom move = 0.5 3.5303e-13 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4359 | 1.4359 | 1.4359 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 1.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.05 Other | | 0.05702 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028456 -2.7553201 -2.7553201 0.22291563 -0.058822471 0.016441312 0.71112804 -2.7553201 0 1028500 -2.7553203 -2.7553203 0.064242879 0.043175679 0.006449099 0.14310386 -2.7553203 0 1028600 -2.7553203 -2.7553203 0.013456134 0.0011208498 0.042137086 -0.0028895339 -2.7553203 0 1028700 -2.7553203 -2.7553203 -0.0072717378 -0.0043728661 -0.0057464057 -0.011695942 -2.7553203 0 1028800 -2.7553203 -2.7553203 -0.00072357635 -0.002928652 -0.00017501832 0.00093294124 -2.7553203 0 1028900 -2.7553203 -2.7553203 -0.0024741257 -0.0038400376 -0.0023528637 -0.0012294757 -2.7553203 0 1029000 -2.7553203 -2.7553203 -1.2729131e-05 3.0855394e-06 2.1856575e-06 -4.3458591e-05 -2.7553203 0 1029015 -2.7553203 -2.7553203 -2.5009511e-07 1.8371591e-05 3.1602313e-05 -5.0724189e-05 -2.7553203 0 Loop time of 1.25644 on 1 procs for 559 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75532011551 -2.75532034971 -2.75532034971 Force two-norm initial, final = 0.00102328 9.04961e-08 Force max component initial, final = 0.000989037 7.05472e-08 Final line search alpha, max atom move = 1 7.05472e-08 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1956 | 1.1956 | 1.1956 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 1.13 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.05 Other | | 0.04599 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029015 -2.7554628 -2.7554628 -0.57636659 0.20723994 -0.094106889 -1.8422328 -2.7554628 0 1029100 -2.7554644 -2.7554644 0.061412141 0.058121754 0.087029028 0.039085641 -2.7554644 0 1029200 -2.7554644 -2.7554644 -0.0055406229 -0.0036564461 0.0042318217 -0.017197244 -2.7554644 0 1029300 -2.7554644 -2.7554644 -0.00091109198 0.00088259535 -0.0069599043 0.003344033 -2.7554644 0 1029371 -2.7554644 -2.7554644 -2.746304e-07 6.5680083e-07 -2.661955e-07 -1.2144965e-06 -2.7554644 0 Loop time of 1.39018 on 1 procs for 356 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75546281058 -2.75546439869 -2.75546439869 Force two-norm initial, final = 0.00265961 4.49329e-08 Force max component initial, final = 0.00256223 8.15915e-09 Final line search alpha, max atom move = 0.5 4.07958e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009372 | 0.009372 | 0.009372 | 0.0 | 0.67 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.03 Other | | 0.05876 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029371 -2.7557996 -2.7557996 -1.3580968 0.45763345 -0.20182567 -4.3300982 -2.7557996 0 1029400 -2.7558078 -2.7558078 0.12760494 0.33894425 0.2571945 -0.21332392 -2.7558078 0 1029500 -2.7558084 -2.7558084 0.11224539 -0.015571275 0.13735813 0.2149493 -2.7558084 0 1029600 -2.7558086 -2.7558086 -0.036697819 -0.039055056 -0.051223046 -0.019815357 -2.7558086 0 1029700 -2.7558086 -2.7558086 -0.00096062799 0.002004358 0.0096502338 -0.014536476 -2.7558086 0 1029800 -2.7558086 -2.7558086 -0.00029012756 0.0013757163 0.0016655378 -0.0039116368 -2.7558086 0 1029900 -2.7558086 -2.7558086 -6.2284168e-05 -8.2409121e-05 -9.8969032e-05 -5.4743511e-06 -2.7558086 0 1029940 -2.7558086 -2.7558086 6.9509468e-05 0.00014246033 0.00016431322 -9.8245143e-05 -2.7558086 0 Loop time of 1.3833 on 1 procs for 569 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75579960753 -2.75580856275 -2.75580856275 Force two-norm initial, final = 0.00624629 3.37735e-07 Force max component initial, final = 0.00602211 2.28495e-07 Final line search alpha, max atom move = 1 2.28495e-07 Iterations, force evaluations = 569 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 1.07 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.04 Other | | 0.06398 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029940 -2.7563347 -2.7563347 -2.126396 0.68394497 -0.30687253 -6.7562606 -2.7563347 0 1030000 -2.7563566 -2.7563566 -0.028838407 -0.069153191 -0.043790542 0.026428512 -2.7563566 0 1030100 -2.756357 -2.756357 -0.0067115499 -0.0090920121 0.00070830838 -0.011750946 -2.756357 0 1030200 -2.756357 -2.756357 -8.6733454e-05 2.8159069e-05 -0.00032067065 3.2311219e-05 -2.756357 0 1030296 -2.756357 -2.756357 4.6306925e-06 -3.0786568e-06 1.267597e-05 4.2947647e-06 -2.756357 0 Loop time of 1.03989 on 1 procs for 356 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75633471049 -2.75635695694 -2.75635695694 Force two-norm initial, final = 0.00974212 2.18177e-08 Force max component initial, final = 0.00939519 1.76241e-08 Final line search alpha, max atom move = 1 1.76241e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99747 | 0.99747 | 0.99747 | 0.0 | 95.92 Neigh | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.11 Comm | 0.0095701 | 0.0095701 | 0.0095701 | 0.0 | 0.92 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.04 Other | | 0.03121 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1030296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030296 -2.7570738 -2.7570738 -2.882744 0.87633214 -0.40933315 -9.1152311 -2.7570738 0 1030300 -2.7570989 -2.7570989 -5.5546112 -9.8881302 -1.8627546 -4.9129487 -2.7570989 0 1030400 -2.7571147 -2.7571147 0.59833639 0.48393494 0.75668113 0.5543931 -2.7571147 0 1030500 -2.7571151 -2.7571151 -0.053835603 -0.033002982 -0.024297144 -0.10420668 -2.7571151 0 1030600 -2.7571151 -2.7571151 0.022278563 0.03351617 -0.047733176 0.081052695 -2.7571151 0 1030700 -2.7571152 -2.7571152 -0.00085310714 -0.0020916646 -0.0010315996 0.00056394271 -2.7571152 0 1030800 -2.7571152 -2.7571152 -0.00033339062 6.3899582e-05 -0.00092902961 -0.00013504182 -2.7571152 0 1030900 -2.7571152 -2.7571152 -2.910722e-06 4.5382747e-06 -9.0754732e-06 -4.1949674e-06 -2.7571152 0 1031000 -2.7571152 -2.7571152 -8.4677137e-09 -2.1155141e-08 -1.9287399e-07 1.8862599e-07 -2.7571152 0 1031001 -2.7571152 -2.7571152 -8.4677137e-09 -2.1155141e-08 -1.9287399e-07 1.8862599e-07 -2.7571152 0 Loop time of 2.04206 on 1 procs for 705 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75707380356 -2.75711515492 -2.75711515492 Force two-norm initial, final = 0.0131385 4.1641e-10 Force max component initial, final = 0.0126732 2.68096e-10 Final line search alpha, max atom move = 0.5 1.34048e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9219 | 1.9219 | 1.9219 | 0.0 | 94.12 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.04 Comm | 0.034249 | 0.034249 | 0.034249 | 0.0 | 1.68 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.04 Other | | 0.08411 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1031001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031001 -2.7580279 -2.7580279 -3.2761621 1.4691779 -0.42584179 -10.871823 -2.7580279 0 1031100 -2.7580907 -2.7580907 -0.34822462 -0.41909883 -0.32144868 -0.30412634 -2.7580907 0 1031200 -2.7580907 -2.7580907 -0.0011085868 0.025449818 -0.015776289 -0.012999289 -2.7580907 0 1031300 -2.7580907 -2.7580907 0.000373668 0.00023967049 0.00058849645 0.00029283705 -2.7580907 0 1031400 -2.7580907 -2.7580907 -0.00011513038 -4.7306207e-05 -7.7245389e-05 -0.00022083953 -2.7580907 0 1031500 -2.7580907 -2.7580907 6.0307508e-06 7.6890174e-06 -6.4533077e-06 1.6856543e-05 -2.7580907 0 1031600 -2.7580907 -2.7580907 2.5746588e-07 1.2428901e-06 -1.2925106e-07 -3.4124136e-07 -2.7580907 0 1031700 -2.7580907 -2.7580907 -5.1166666e-07 -3.1311057e-07 -1.1385305e-06 -8.3358858e-08 -2.7580907 0 1031707 -2.7580907 -2.7580907 2.9180365e-10 -1.6283678e-09 1.7649825e-09 7.3879629e-10 -2.7580907 0 Loop time of 1.84553 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 = -2.75802785538 -2.7580907167 -2.7580907167 Force two-norm initial, final = 0.0157677 1.04873e-10 Force max component initial, final = 0.0151115 2.12437e-11 Final line search alpha, max atom move = 0.5 1.06219e-11 Iterations, force evaluations = 706 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7512 | 1.7512 | 1.7512 | 0.0 | 94.89 Neigh | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.05 Comm | 0.021195 | 0.021195 | 0.021195 | 0.0 | 1.15 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.07122 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1031707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031707 -2.7591958 -2.7591958 -4.3405929 1.0952856 -0.59854539 -13.518519 -2.7591958 0 1031800 -2.7592904 -2.7592904 -0.19192742 -0.443797 -0.13446283 0.0024775655 -2.7592904 0 1031900 -2.7592908 -2.7592908 0.070862032 0.024909376 0.10447548 0.083201236 -2.7592908 0 1032000 -2.7592909 -2.7592909 0.0010561215 0.012028466 -0.0050244253 -0.003835676 -2.7592909 0 1032100 -2.7592909 -2.7592909 0.00035812004 0.00064017354 7.1491782e-06 0.0004270374 -2.7592909 0 1032167 -2.7592909 -2.7592909 -0.00021460926 -0.0004467406 -0.00014831673 -4.8770462e-05 -2.7592909 0 Loop time of 1.17996 on 1 procs for 460 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 = -2.7591958205 -2.75929085654 -2.75929085654 Force two-norm initial, final = 0.0194646 7.88307e-07 Force max component initial, final = 0.0187847 6.20501e-07 Final line search alpha, max atom move = 1 6.20501e-07 Iterations, force evaluations = 460 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 94.90 Neigh | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.10 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 1.12 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.04 Other | | 0.04516 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1032167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032167 -2.7605772 -2.7605772 -4.8200742 1.4360438 -0.54875456 -15.347512 -2.7605772 0 1032200 -2.760689 -2.760689 0.65884699 2.1014374 1.272864 -1.3977604 -2.760689 0 1032300 -2.7607016 -2.7607016 -0.36611182 -0.014522332 -0.75942032 -0.32439281 -2.7607016 0 1032400 -2.7607024 -2.7607024 -0.040019797 0.034240832 0.072453613 -0.22675384 -2.7607024 0 1032500 -2.7607026 -2.7607026 -0.016105553 0.0049305633 0.038516965 -0.091764189 -2.7607026 0 1032600 -2.7607026 -2.7607026 -0.0071879851 -0.012705704 -0.0030229729 -0.0058352779 -2.7607026 0 1032700 -2.7607026 -2.7607026 0.0060327336 0.0067884182 0.0087961575 0.0025136251 -2.7607026 0 1032800 -2.7607026 -2.7607026 -0.0012705214 -0.00050382319 -0.0016491402 -0.0016586009 -2.7607026 0 1032853 -2.7607026 -2.7607026 -4.0574649e-05 -8.0631728e-05 3.271855e-06 -4.4364074e-05 -2.7607026 0 Loop time of 1.91887 on 1 procs for 686 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76057723409 -2.76070261511 -2.76070261511 Force two-norm initial, final = 0.0221193 1.64011e-07 Force max component initial, final = 0.0213181 1.11943e-07 Final line search alpha, max atom move = 1 1.11943e-07 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8245 | 1.8245 | 1.8245 | 0.0 | 95.08 Neigh | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.06 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 1.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.04 Other | | 0.06659 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1032853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032853 -2.7621573 -2.7621573 -5.9100511 0.45507364 -0.72685543 -17.458371 -2.7621573 0 1032900 -2.7623125 -2.7623125 -0.18392301 -0.37247718 -0.3324542 0.15316235 -2.7623125 0 1033000 -2.7623191 -2.7623191 -0.043703407 -0.073689744 0.06976262 -0.1271831 -2.7623191 0 1033100 -2.7623192 -2.7623192 0.0082304416 0.011389284 -0.00028886181 0.013590902 -2.7623192 0 1033200 -2.7623192 -2.7623192 -0.0065659197 0.00067202471 -0.0070430027 -0.013326781 -2.7623192 0 1033300 -2.7623192 -2.7623192 -0.00028031703 0.00025026753 -0.0010966412 5.4225278e-06 -2.7623192 0 1033383 -2.7623192 -2.7623192 -4.8512458e-05 -0.00047660664 0.00013047217 0.0002005971 -2.7623192 0 Loop time of 1.42312 on 1 procs for 530 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76215731398 -2.76231920593 -2.76231920593 Force two-norm initial, final = 0.0250442 7.8353e-07 Force max component initial, final = 0.0242398 6.61355e-07 Final line search alpha, max atom move = 1 6.61355e-07 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 95.08 Neigh | 0.002866 | 0.002866 | 0.002866 | 0.0 | 0.20 Comm | 0.01546 | 0.01546 | 0.01546 | 0.0 | 1.09 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.04 Other | | 0.05095 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1033383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033383 -2.7638999 -2.7638999 -5.7562997 0.84646084 -0.69380127 -17.421559 -2.7638999 0 1033400 -2.764054 -2.764054 -0.0015125182 1.1033741 0.50572259 -1.6136342 -2.764054 0 1033500 -2.7640727 -2.7640727 0.1656726 0.43637034 0.6041662 -0.54351875 -2.7640727 0 1033600 -2.7640758 -2.7640758 -0.34347773 -0.39172142 -0.2940506 -0.34466116 -2.7640758 0 1033700 -2.7640767 -2.7640767 -0.048739033 0.0050844345 -0.18617485 0.034873316 -2.7640767 0 1033800 -2.7640771 -2.7640771 0.016178667 0.0065755532 0.02129524 0.020665208 -2.7640771 0 1033900 -2.7640771 -2.7640771 0.0050084151 0.0087083844 0.0097615122 -0.0034446512 -2.7640771 0 1034000 -2.7640771 -2.7640771 -5.6264791e-05 -9.3444946e-05 2.8616674e-05 -0.0001039661 -2.7640771 0 1034087 -2.7640771 -2.7640771 8.2213579e-07 6.3805484e-06 -5.004919e-06 1.090778e-06 -2.7640771 0 Loop time of 1.91701 on 1 procs for 704 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76389994124 -2.7640771412 -2.7640771412 Force two-norm initial, final = 0.0250873 1.38804e-08 Force max component initial, final = 0.0241764 8.8492e-09 Final line search alpha, max atom move = 0.5 4.4246e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8255 | 1.8255 | 1.8255 | 0.0 | 95.22 Neigh | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.06 Comm | 0.020615 | 0.020615 | 0.020615 | 0.0 | 1.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.04 Other | | 0.06887 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1034087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034087 -2.7656881 -2.7656881 -5.9457308 0.44936197 -0.63500394 -17.651551 -2.7656881 0 1034100 -2.7658369 -2.7658369 4.1397955 7.3703929 7.754638 -2.7056443 -2.7658369 0 1034200 -2.7658622 -2.7658622 -0.13225192 -0.22701612 -0.057259177 -0.11248046 -2.7658622 0 1034300 -2.7658625 -2.7658625 0.019549642 0.036827869 0.018842247 0.0029788094 -2.7658625 0 1034400 -2.7658625 -2.7658625 0.015294329 0.0065832199 0.036509793 0.0027899751 -2.7658625 0 1034500 -2.7658625 -2.7658625 0.00082093957 0.0013368241 0.0014196138 -0.00029361919 -2.7658625 0 1034530 -2.7658625 -2.7658625 0.0001413526 6.5728704e-05 0.00052160261 -0.0001632735 -2.7658625 0 Loop time of 1.23478 on 1 procs for 443 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76568805822 -2.76586253989 -2.76586253989 Force two-norm initial, final = 0.0253677 8.23931e-07 Force max component initial, final = 0.0244833 7.23181e-07 Final line search alpha, max atom move = 1 7.23181e-07 Iterations, force evaluations = 443 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 95.09 Neigh | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.16 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 1.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.04 Other | | 0.04463 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034530 -2.7673499 -2.7673499 -5.5769012 -0.56249291 -0.31518503 -15.853026 -2.7673499 0 1034600 -2.7674844 -2.7674844 -0.44000779 0.26642447 -1.3481954 -0.23825242 -2.7674844 0 1034700 -2.7674905 -2.7674905 -0.040621906 -0.10278118 -0.16216494 0.14308039 -2.7674905 0 1034800 -2.7674909 -2.7674909 -0.015132992 -0.073087101 -0.0026473321 0.030335457 -2.7674909 0 1034900 -2.7674909 -2.7674909 0.004606884 0.0038344032 0.0070404536 0.0029457951 -2.7674909 0 1035000 -2.7674909 -2.7674909 0.00035490644 -0.0015479835 -0.00019763503 0.0028103379 -2.7674909 0 1035069 -2.7674909 -2.7674909 0.00010283373 6.1684454e-05 0.0001048693 0.00014194744 -2.7674909 0 Loop time of 1.37864 on 1 procs for 539 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 = -2.76734989483 -2.76749094977 -2.76749094977 Force two-norm initial, final = 0.0227881 2.81169e-07 Force max component initial, final = 0.0219783 1.96806e-07 Final line search alpha, max atom move = 1 1.96806e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3091 | 1.3091 | 1.3091 | 0.0 | 94.96 Neigh | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.09 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 1.13 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.052 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1035069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035069 -2.7686249 -2.7686249 -4.0782779 -0.74551074 0.23582268 -11.725146 -2.7686249 0 1035100 -2.7686945 -2.7686945 0.13593399 0.43361596 -0.11045018 0.084636207 -2.7686945 0 1035200 -2.7687005 -2.7687005 -0.57718194 -0.48203833 -0.92263021 -0.32687729 -2.7687005 0 1035300 -2.7687011 -2.7687011 0.055585507 0.022368532 0.094793885 0.049594104 -2.7687011 0 1035400 -2.7687011 -2.7687011 -0.054423244 -0.023514936 -0.086018673 -0.053736123 -2.7687011 0 1035500 -2.7687012 -2.7687012 -0.0055102165 0.0057719321 -0.0037872306 -0.018515351 -2.7687012 0 1035600 -2.7687012 -2.7687012 -0.001098272 -0.0006460778 0.00022006404 -0.0028688022 -2.7687012 0 1035700 -2.7687012 -2.7687012 -0.00024743953 -0.00030699117 -2.1248059e-05 -0.00041407936 -2.7687012 0 1035775 -2.7687012 -2.7687012 -2.2332565e-08 -1.9517134e-07 4.5509023e-08 8.2664619e-08 -2.7687012 0 Loop time of 1.94059 on 1 procs for 706 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76862486192 -2.76870115623 -2.76870115623 Force two-norm initial, final = 0.0168838 1.05666e-08 Force max component initial, final = 0.0162486 2.17007e-09 Final line search alpha, max atom move = 0.5 1.08504e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8482 | 1.8482 | 1.8482 | 0.0 | 95.24 Neigh | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.06 Comm | 0.020792 | 0.020792 | 0.020792 | 0.0 | 1.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.04 Other | | 0.06956 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035775 -2.7692465 -2.7692465 -1.780471 -0.95070888 0.99955304 -5.3902571 -2.7692465 0 1035800 -2.7692614 -2.7692614 -0.058524229 0.74679634 -0.12378635 -0.79858268 -2.7692614 0 1035900 -2.769262 -2.769262 -0.093661992 -0.14212209 -0.20659956 0.067735674 -2.769262 0 1036000 -2.7692621 -2.7692621 -0.027577679 -0.051393965 0.024019328 -0.055358401 -2.7692621 0 1036100 -2.7692622 -2.7692622 -0.015309333 0.015746299 -0.039237845 -0.022436453 -2.7692622 0 1036200 -2.7692622 -2.7692622 0.00095552755 0.0016996956 0.00076402129 0.00040286573 -2.7692622 0 1036300 -2.7692622 -2.7692622 0.00079582371 0.00045627128 0.0010677583 0.00086344154 -2.7692622 0 1036400 -2.7692622 -2.7692622 7.6206748e-05 -1.4910857e-05 0.00013281171 0.0001107194 -2.7692622 0 1036481 -2.7692622 -2.7692622 4.1461253e-11 4.1465002e-08 -2.0973579e-08 -2.0367039e-08 -2.7692622 0 Loop time of 1.84628 on 1 procs for 706 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76924653039 -2.769262165 -2.769262165 Force two-norm initial, final = 0.00798009 9.95e-10 Force max component initial, final = 0.0074676 2.17691e-10 Final line search alpha, max atom move = 0.5 1.08845e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7318 | 1.7318 | 1.7318 | 0.0 | 93.80 Neigh | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.06 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 1.11 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.04 Other | | 0.09201 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1036481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036481 -2.7690836 -2.7690836 0.61847058 -1.894183 1.7128716 2.0367231 -2.7690836 0 1036500 -2.7690858 -2.7690858 0.070632879 0.13276907 0.16288268 -0.083753103 -2.7690858 0 1036600 -2.769086 -2.769086 -0.027959486 -0.044598052 -0.035136933 -0.0041434734 -2.769086 0 1036700 -2.769086 -2.769086 0.013419767 0.016015906 0.012572485 0.011670909 -2.769086 0 1036800 -2.769086 -2.769086 -0.00025395768 -0.00018624147 -0.0001198563 -0.00045577527 -2.769086 0 Loop time of 0.937105 on 1 procs for 319 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76908360388 -2.7690860113 -2.7690860113 Force two-norm initial, final = 0.00459339 7.68113e-07 Force max component initial, final = 0.00282131 6.31336e-07 Final line search alpha, max atom move = 1 6.31336e-07 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89928 | 0.89928 | 0.89928 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008636 | 0.008636 | 0.008636 | 0.0 | 0.92 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.04 Other | | 0.02881 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1036800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036800 -2.7682342 -2.7682342 2.8301051 -2.2468723 1.8706179 8.8665696 -2.7682342 0 1036900 -2.768273 -2.768273 -0.02553255 -0.066427656 0.057361163 -0.067531157 -2.768273 0 1037000 -2.7682732 -2.7682732 -0.015057246 0.0042430242 -0.028353578 -0.021061184 -2.7682732 0 1037100 -2.7682733 -2.7682733 0.0080806122 0.010574618 0.0010516462 0.012615572 -2.7682733 0 1037200 -2.7682733 -2.7682733 0.0034392048 0.0074321087 0.0030616638 -0.00017615815 -2.7682733 0 1037300 -2.7682733 -2.7682733 0.0014777754 0.0014694152 -0.0038651896 0.0068291005 -2.7682733 0 1037400 -2.7682733 -2.7682733 -0.0014864077 -0.0021005649 -0.00051915372 -0.0018395046 -2.7682733 0 1037500 -2.7682733 -2.7682733 0.0001172625 0.00035350751 3.5573637e-05 -3.7293658e-05 -2.7682733 0 1037600 -2.7682733 -2.7682733 -1.2813578e-06 6.2817184e-05 0.00014329493 -0.00020995619 -2.7682733 0 1037700 -2.7682733 -2.7682733 7.8889993e-06 -9.7727063e-05 2.3264083e-05 9.8129978e-05 -2.7682733 0 1037800 -2.7682733 -2.7682733 -5.523643e-06 1.2213886e-05 -6.6107117e-06 -2.2174103e-05 -2.7682733 0 1037855 -2.7682733 -2.7682733 -5.305891e-07 -4.5131727e-06 4.8788035e-06 -1.9573981e-06 -2.7682733 0 Loop time of 2.8608 on 1 procs for 1055 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76823424305 -2.76827325307 -2.76827325307 Force two-norm initial, final = 0.0133776 1.1342e-08 Force max component initial, final = 0.0122826 6.75913e-09 Final line search alpha, max atom move = 0.5 3.37956e-09 Iterations, force evaluations = 1055 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7243 | 2.7243 | 2.7243 | 0.0 | 95.23 Neigh | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.07 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 1.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.04 Other | | 0.1023 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1037855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037855 -2.7669667 -2.7669667 4.4726099 -2.3992712 2.1856882 13.631413 -2.7669667 0 1037900 -2.767052 -2.767052 -0.23199043 0.2877627 -0.44617666 -0.53755734 -2.767052 0 1038000 -2.7670543 -2.7670543 0.13023197 0.063905504 0.22090406 0.10588635 -2.7670543 0 1038100 -2.7670543 -2.7670543 0.063158434 0.011989691 0.09996193 0.077523682 -2.7670543 0 1038200 -2.7670543 -2.7670543 -0.0010905639 0.0073730407 -0.014718613 0.0040738804 -2.7670543 0 1038300 -2.7670543 -2.7670543 -0.0014927105 -0.00049632998 -0.0016342919 -0.0023475095 -2.7670543 0 1038400 -2.7670543 -2.7670543 -0.00033955991 -0.00039916016 -0.00037150295 -0.00024801663 -2.7670543 0 1038500 -2.7670543 -2.7670543 -1.9037543e-06 -3.0487242e-06 -1.6203155e-06 -1.0422233e-06 -2.7670543 0 1038566 -2.7670543 -2.7670543 1.6081922e-08 1.6760805e-08 2.5419276e-08 6.0656865e-09 -2.7670543 0 Loop time of 1.79469 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 = -2.76696666846 -2.76705431718 -2.76705431718 Force two-norm initial, final = 0.0201046 8.78162e-10 Force max component initial, final = 0.0188869 2.01462e-10 Final line search alpha, max atom move = 0.5 1.00731e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7026 | 1.7026 | 1.7026 | 0.0 | 94.87 Neigh | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.12 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 1.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.04 Other | | 0.06851 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038566 -2.7655557 -2.7655557 5.5720412 -1.9351492 2.6645539 15.986719 -2.7655557 0 1038600 -2.7656655 -2.7656655 -0.17910208 -0.88694135 -0.0082263235 0.35786142 -2.7656655 0 1038700 -2.7656719 -2.7656719 -0.12868002 -0.24122491 -0.19594438 0.051129217 -2.7656719 0 1038800 -2.7656723 -2.7656723 0.00029745631 0.037203565 0.027299294 -0.063610491 -2.7656723 0 1038900 -2.7656723 -2.7656723 0.017706575 0.010043953 0.012996283 0.030079489 -2.7656723 0 1039000 -2.7656724 -2.7656724 0.00074968162 0.0016631206 0.0022087701 -0.0016228458 -2.7656724 0 1039100 -2.7656724 -2.7656724 0.00028177039 0.0031707891 0.0018675062 -0.0041929841 -2.7656724 0 1039200 -2.7656724 -2.7656724 -9.4968504e-06 6.3763072e-05 1.4065715e-05 -0.00010631934 -2.7656724 0 1039300 -2.7656724 -2.7656724 -4.4782092e-06 -5.8366089e-06 -2.7580385e-06 -4.8399802e-06 -2.7656724 0 1039400 -2.7656724 -2.7656724 -3.0620767e-06 6.2050178e-06 -9.1207771e-06 -6.2704707e-06 -2.7656724 0 Loop time of 2.1335 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76555573758 -2.76567235593 -2.76567235593 Force two-norm initial, final = 0.0234209 1.77375e-08 Force max component initial, final = 0.0221567 1.26445e-08 Final line search alpha, max atom move = 1 1.26445e-08 Iterations, force evaluations = 834 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0223 | 2.0223 | 2.0223 | 0.0 | 94.79 Neigh | 0.0025518 | 0.0025518 | 0.0025518 | 0.0 | 0.12 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 1.15 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.05 Other | | 0.08282 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1039400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039400 -2.7641846 -2.7641846 5.4123253 -2.2608261 2.4564053 16.041397 -2.7641846 0 1039500 -2.7642947 -2.7642947 -0.0064682445 -0.66802557 0.95335606 -0.30473522 -2.7642947 0 1039600 -2.7642998 -2.7642998 -0.14753577 -0.064223905 -0.23027446 -0.14810893 -2.7642998 0 1039700 -2.7643 -2.7643 -0.010599556 -0.049070403 0.039285189 -0.022013453 -2.7643 0 1039800 -2.7643 -2.7643 -1.6185909e-05 -0.016269074 -0.0026341322 0.018854649 -2.7643 0 1039900 -2.7643 -2.7643 -0.00083386228 -0.0010924011 -0.0028161545 0.0014069688 -2.7643 0 1040000 -2.7643 -2.7643 -0.0010974101 -0.0019789666 -0.00079319603 -0.00052006768 -2.7643 0 1040100 -2.7643 -2.7643 -5.1129258e-05 -3.9612239e-05 -5.8393389e-05 -5.5382145e-05 -2.7643 0 1040106 -2.7643 -2.7643 1.1284208e-08 1.0364889e-07 3.7087307e-09 -7.3505001e-08 -2.7643 0 Loop time of 1.83674 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 = -2.76418457499 -2.76429999486 -2.76429999486 Force two-norm initial, final = 0.0235016 2.11736e-08 Force max component initial, final = 0.0222406 5.82306e-09 Final line search alpha, max atom move = 0.5 2.91153e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7399 | 1.7399 | 1.7399 | 0.0 | 94.73 Neigh | 0.0034549 | 0.0034549 | 0.0034549 | 0.0 | 0.19 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 1.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.04 Other | | 0.07109 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1040106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040106 -2.7629471 -2.7629471 4.9660235 -2.0148719 2.1356871 14.777255 -2.7629471 0 1040200 -2.7630435 -2.7630435 0.16086345 -0.068763555 0.56169519 -0.010341281 -2.7630435 0 1040300 -2.7630443 -2.7630443 0.017734467 0.0066061589 0.078126375 -0.031529133 -2.7630443 0 1040400 -2.7630443 -2.7630443 0.00019120982 -0.00039803332 0.0021345511 -0.0011628883 -2.7630443 0 1040500 -2.7630443 -2.7630443 0.00022019585 4.33469e-05 0.00091686465 -0.000299624 -2.7630443 0 1040600 -2.7630443 -2.7630443 0.00015613303 0.00015563275 0.00016260843 0.00015015792 -2.7630443 0 1040700 -2.7630443 -2.7630443 1.2648834e-05 9.7701453e-07 2.7301336e-06 3.4239354e-05 -2.7630443 0 1040800 -2.7630443 -2.7630443 -1.0210432e-06 -1.9111671e-05 1.5447697e-05 6.0084436e-07 -2.7630443 0 1040813 -2.7630443 -2.7630443 -5.0303525e-08 -6.1082801e-08 -3.1472479e-08 -5.8355294e-08 -2.7630443 0 Loop time of 1.90987 on 1 procs for 707 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.762947063 -2.76304430207 -2.76304430207 Force two-norm initial, final = 0.0216048 2.4898e-09 Force max component initial, final = 0.0204954 6.08823e-10 Final line search alpha, max atom move = 0.5 3.04411e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8159 | 1.8159 | 1.8159 | 0.0 | 95.08 Neigh | 0.002326 | 0.002326 | 0.002326 | 0.0 | 0.12 Comm | 0.021109 | 0.021109 | 0.021109 | 0.0 | 1.11 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.04 Other | | 0.06966 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1040813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040813 -2.7619009 -2.7619009 4.2444116 -1.82018 1.8551336 12.698281 -2.7619009 0 1040900 -2.7619714 -2.7619714 -0.0063862489 0.20726787 -0.06083877 -0.16558784 -2.7619714 0 1041000 -2.7619725 -2.7619725 0.20544878 0.082761678 0.48599499 0.047589668 -2.7619725 0 1041100 -2.7619727 -2.7619727 -0.024300217 -0.022728488 -0.034686343 -0.01548582 -2.7619727 0 1041200 -2.7619727 -2.7619727 -0.003753097 -0.040897956 0.018190212 0.011448454 -2.7619727 0 1041300 -2.7619727 -2.7619727 -0.00048060577 -0.0010012284 -0.00018179035 -0.00025879858 -2.7619727 0 1041400 -2.7619727 -2.7619727 0.00012870979 0.00018456248 0.00010484005 9.6726827e-05 -2.7619727 0 1041500 -2.7619727 -2.7619727 -3.78305e-05 -6.4300953e-05 -2.79027e-05 -2.1287847e-05 -2.7619727 0 1041516 -2.7619727 -2.7619727 1.5402265e-06 1.340777e-06 1.6624222e-06 1.6174802e-06 -2.7619727 0 Loop time of 1.9155 on 1 procs for 703 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76190086515 -2.76197272823 -2.76197272823 Force two-norm initial, final = 0.0185796 7.92681e-09 Force max component initial, final = 0.017618 2.30711e-09 Final line search alpha, max atom move = 0.5 1.15355e-09 Iterations, force evaluations = 703 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8215 | 1.8215 | 1.8215 | 0.0 | 95.09 Neigh | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 0.11 Comm | 0.021097 | 0.021097 | 0.021097 | 0.0 | 1.10 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.04 Other | | 0.06975 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041516 -2.7610698 -2.7610698 3.5680524 -1.3329413 1.7658278 10.271271 -2.7610698 0 1041600 -2.761117 -2.761117 0.15282611 0.062003485 0.0058846424 0.39059021 -2.761117 0 1041700 -2.7611171 -2.7611171 0.0080839129 0.0081079322 0.040454245 -0.024310439 -2.7611171 0 1041800 -2.7611171 -2.7611171 -0.01018946 -0.010228385 -0.01753815 -0.0028018461 -2.7611171 0 1041900 -2.7611171 -2.7611171 0.00080566078 0.0010678837 0.0018371107 -0.00048801209 -2.7611171 0 1042000 -2.7611171 -2.7611171 2.7107731e-05 0.00017170802 6.3588307e-05 -0.00015397313 -2.7611171 0 1042100 -2.7611171 -2.7611171 -1.3782969e-05 1.3834919e-05 1.7373716e-05 -7.2557544e-05 -2.7611171 0 1042200 -2.7611171 -2.7611171 -1.9376707e-06 -1.2879839e-06 -5.2717292e-07 -3.9978551e-06 -2.7611171 0 1042222 -2.7611171 -2.7611171 -8.6517544e-11 5.7532572e-09 -3.6817338e-08 3.0804528e-08 -2.7611171 0 Loop time of 2.36833 on 1 procs for 706 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76106977354 -2.7611170838 -2.7611170838 Force two-norm initial, final = 0.0150549 3.67538e-10 Force max component initial, final = 0.014255 7.01961e-11 Final line search alpha, max atom move = 0.5 3.50981e-11 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2842 | 2.2842 | 2.2842 | 0.0 | 96.45 Neigh | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.10 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 0.81 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.03 Other | | 0.06183 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042222 -2.760465 -2.760465 2.8360873 -0.70768416 1.2068193 8.0091268 -2.760465 0 1042300 -2.7604924 -2.7604924 -0.039234141 -0.028882123 0.023486312 -0.11230661 -2.7604924 0 1042400 -2.7604924 -2.7604924 0.019188303 0.023484719 0.022627807 0.011452382 -2.7604924 0 1042500 -2.7604924 -2.7604924 -0.0026331257 -0.007298389 -0.0012447599 0.00064377191 -2.7604924 0 1042600 -2.7604924 -2.7604924 0.00038477387 0.00061205522 0.00062650089 -8.4234497e-05 -2.7604924 0 1042678 -2.7604924 -2.7604924 -4.0444864e-06 1.9081566e-06 2.7820032e-06 -1.6823619e-05 -2.7604924 0 Loop time of 1.26022 on 1 procs for 456 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7604650043 -2.76049244853 -2.76049244853 Force two-norm initial, final = 0.0116211 2.60141e-08 Force max component initial, final = 0.0111184 2.33549e-08 Final line search alpha, max atom move = 1 2.33549e-08 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 94.32 Neigh | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.13 Comm | 0.012423 | 0.012423 | 0.012423 | 0.0 | 0.99 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.04 Other | | 0.05698 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042678 -2.7600812 -2.7600812 1.2180011 -0.89355647 0.30460763 4.2429522 -2.7600812 0 1042700 -2.7600896 -2.7600896 0.31188877 0.3870836 0.23209527 0.31648743 -2.7600896 0 1042800 -2.7600904 -2.7600904 -0.0068047229 -0.016039404 -0.0040255086 -0.00034925598 -2.7600904 0 1042900 -2.7600904 -2.7600904 -0.0063329541 -0.0092468759 0.001433845 -0.011185831 -2.7600904 0 1043000 -2.7600904 -2.7600904 0.00076402026 0.00084761656 0.00055785421 0.00088659 -2.7600904 0 1043100 -2.7600904 -2.7600904 -3.6229889e-05 -2.4364483e-06 -4.0604796e-06 -0.00010219274 -2.7600904 0 1043200 -2.7600904 -2.7600904 -1.1514869e-05 -8.9203952e-06 -8.1080775e-06 -1.7516133e-05 -2.7600904 0 1043300 -2.7600904 -2.7600904 -1.2120363e-06 -1.4133514e-06 -1.3283704e-06 -8.9438715e-07 -2.7600904 0 1043382 -2.7600904 -2.7600904 1.438368e-09 8.9388816e-09 8.1676419e-09 -1.279142e-08 -2.7600904 0 Loop time of 1.57267 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 = -2.76008115631 -2.76009043945 -2.76009043945 Force two-norm initial, final = 0.00626168 5.319e-11 Force max component initial, final = 0.00589138 1.77607e-11 Final line search alpha, max atom move = 0.5 8.88037e-12 Iterations, force evaluations = 704 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4916 | 1.4916 | 1.4916 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018829 | 0.018829 | 0.018829 | 0.0 | 1.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.06136 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043382 -2.7599167 -2.7599167 1.030033 -0.21594442 0.74370172 2.5623416 -2.7599167 0 1043400 -2.7599188 -2.7599188 0.13647999 0.34871536 -0.018767899 0.079492515 -2.7599188 0 1043500 -2.7599192 -2.7599192 -0.014677927 -0.16807785 0.044265214 0.079778858 -2.7599192 0 1043600 -2.7599192 -2.7599192 8.2988996e-05 0.0036766579 -0.0046744151 0.0012467242 -2.7599192 0 1043700 -2.7599192 -2.7599192 0.00034363256 0.00086565247 0.00035470376 -0.00018945854 -2.7599192 0 1043735 -2.7599192 -2.7599192 5.1789626e-06 1.7650081e-05 -7.1470419e-06 5.0338489e-06 -2.7599192 0 Loop time of 0.869289 on 1 procs for 353 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7599166634 -2.75991921981 -2.75991921981 Force two-norm initial, final = 0.00380012 5.55947e-08 Force max component initial, final = 0.00355819 2.45118e-08 Final line search alpha, max atom move = 0.5 1.22559e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82941 | 0.82941 | 0.82941 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092382 | 0.0092382 | 0.0092382 | 0.0 | 1.06 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.04 Other | | 0.03023 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043735 -2.759969 -2.759969 -0.19492619 0.096601186 -0.080384197 -0.60099556 -2.759969 0 1043800 -2.7599692 -2.7599692 0.020025856 0.0016125923 0.044866972 0.013598004 -2.7599692 0 1043900 -2.7599692 -2.7599692 -0.0025187449 -0.003141428 0.00018545563 -0.0046002623 -2.7599692 0 1044000 -2.7599692 -2.7599692 0.00048049021 0.0007773709 0.00061411346 4.9986249e-05 -2.7599692 0 1044019 -2.7599692 -2.7599692 3.2498102e-05 6.1626355e-06 2.3316277e-05 6.8015395e-05 -2.7599692 0 Loop time of 0.943141 on 1 procs for 284 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75996900575 -2.75996917706 -2.75996917706 Force two-norm initial, final = 0.00087936 1.21082e-07 Force max component initial, final = 0.000834634 9.44566e-08 Final line search alpha, max atom move = 1 9.44566e-08 Iterations, force evaluations = 284 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89397 | 0.89397 | 0.89397 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077162 | 0.0077162 | 0.0077162 | 0.0 | 0.82 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.04 Other | | 0.04107 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1044019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044019 -2.7602342 -2.7602342 -0.86060395 0.44530417 0.066001498 -3.0931175 -2.7602342 0 1044100 -2.7602389 -2.7602389 -0.072706478 -0.093108626 -0.088127431 -0.036883378 -2.7602389 0 1044200 -2.760239 -2.760239 -0.0072565786 -0.0098936464 -0.011223315 -0.00065277419 -2.760239 0 1044300 -2.760239 -2.760239 -0.00062222006 -0.0071724026 -0.0066582094 0.011963952 -2.760239 0 1044400 -2.760239 -2.760239 0.00015324863 0.001306278 -0.00059847615 -0.00024805595 -2.760239 0 1044500 -2.760239 -2.760239 6.2149153e-05 0.00080165124 -0.00042130061 -0.00019390317 -2.760239 0 1044516 -2.760239 -2.760239 0.00025779553 0.00025417103 0.00013793172 0.00038128383 -2.760239 0 Loop time of 1.72217 on 1 procs for 497 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76023419148 -2.76023898353 -2.76023898353 Force two-norm initial, final = 0.00448142 6.94929e-07 Force max component initial, final = 0.00429551 5.29502e-07 Final line search alpha, max atom move = 1 5.29502e-07 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6671 | 1.6671 | 1.6671 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01289 | 0.01289 | 0.01289 | 0.0 | 0.75 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.03 Other | | 0.04157 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1044516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044516 -2.7607132 -2.7607132 -1.6753702 0.77804241 -0.24238791 -5.5617651 -2.7607132 0 1044600 -2.7607283 -2.7607283 0.16842227 -0.093577513 0.36178566 0.23705867 -2.7607283 0 1044700 -2.7607288 -2.7607288 -0.021244819 -0.011154268 -0.026800819 -0.02577937 -2.7607288 0 1044800 -2.7607288 -2.7607288 -0.0009382592 -0.0069433915 -0.0033368927 0.0074655066 -2.7607288 0 1044900 -2.7607288 -2.7607288 0.00013776812 -0.00053750479 -1.2055383e-05 0.00096286451 -2.7607288 0 1045000 -2.7607288 -2.7607288 -0.00086377799 -0.00075940019 -0.0011116997 -0.00072023408 -2.7607288 0 1045100 -2.7607288 -2.7607288 3.3136658e-05 3.0249829e-05 4.1640263e-05 2.7519881e-05 -2.7607288 0 1045106 -2.7607288 -2.7607288 -2.3425116e-06 -1.9353407e-05 -1.6402422e-05 2.8728294e-05 -2.7607288 0 Loop time of 1.70459 on 1 procs for 590 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76071319386 -2.76072876685 -2.76072876685 Force two-norm initial, final = 0.00805999 8.05209e-08 Force max component initial, final = 0.00772315 3.98928e-08 Final line search alpha, max atom move = 1 3.98928e-08 Iterations, force evaluations = 590 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5938 | 1.5938 | 1.5938 | 0.0 | 93.50 Neigh | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.07 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 0.90 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.04 Other | | 0.09373 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1045106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045106 -2.7614051 -2.7614051 -2.4530936 1.0903321 -0.54773116 -7.9018817 -2.7614051 0 1045200 -2.7614364 -2.7614364 0.39299533 0.66334252 0.42686064 0.088782842 -2.7614364 0 1045300 -2.761437 -2.761437 0.086755637 0.13923209 0.13156613 -0.010531305 -2.761437 0 1045400 -2.761437 -2.761437 0.019722009 0.024745646 0.044093728 -0.009673347 -2.761437 0 1045500 -2.761437 -2.761437 -0.0064491749 -0.0051161143 0.013398677 -0.027630087 -2.761437 0 1045600 -2.761437 -2.761437 -0.00021372967 0.00062176115 0.0002823259 -0.0015452761 -2.761437 0 1045688 -2.761437 -2.761437 -0.00037642134 -0.00055059396 -0.00032660475 -0.00025206531 -2.761437 0 Loop time of 1.54286 on 1 procs for 582 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76140507047 -2.76143704133 -2.76143704133 Force two-norm initial, final = 0.0114651 1.01769e-06 Force max component initial, final = 0.010971 7.64259e-07 Final line search alpha, max atom move = 1 7.64259e-07 Iterations, force evaluations = 582 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 95.44 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.05 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 1.04 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.04 Other | | 0.05278 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045688 -2.762313 -2.762313 -3.1861344 1.556573 -1.4195234 -9.6954528 -2.762313 0 1045700 -2.7623553 -2.7623553 -0.28868398 1.0107348 -0.90654242 -0.9702443 -2.7623553 0 1045800 -2.7623637 -2.7623637 -0.14461222 -0.090256625 -0.35645581 0.012875765 -2.7623637 0 1045900 -2.7623645 -2.7623645 0.097841788 0.17191943 0.049409687 0.072196243 -2.7623645 0 1046000 -2.7623645 -2.7623645 -0.026398082 -0.053652017 0.0035816255 -0.029123855 -2.7623645 0 1046100 -2.7623645 -2.7623645 0.023022384 0.029034146 0.032345746 0.0076872617 -2.7623645 0 1046200 -2.7623645 -2.7623645 0.0039289775 0.0018943882 0.0034360337 0.0064565105 -2.7623645 0 1046300 -2.7623645 -2.7623645 0.00026499071 9.2373429e-05 -0.0001747642 0.00087736288 -2.7623645 0 1046400 -2.7623645 -2.7623645 7.2011898e-05 0.00041164318 -0.00038575228 0.00019014479 -2.7623645 0 1046500 -2.7623645 -2.7623645 1.1776963e-05 2.7108315e-05 7.8711027e-05 -7.0488452e-05 -2.7623645 0 1046539 -2.7623645 -2.7623645 9.359111e-08 4.9714361e-07 5.8441779e-08 -2.7481206e-07 -2.7623645 0 Loop time of 2.79522 on 1 procs for 851 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76231298237 -2.76236453958 -2.76236453958 Force two-norm initial, final = 0.0142533 1.08466e-09 Force max component initial, final = 0.0134583 6.89859e-10 Final line search alpha, max atom move = 0.5 3.4493e-10 Iterations, force evaluations = 851 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6794 | 2.6794 | 2.6794 | 0.0 | 95.86 Neigh | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.03 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 0.83 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.03 Other | | 0.09078 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046539 -2.7634297 -2.7634297 -3.6576326 1.9235027 -1.0413956 -11.855005 -2.7634297 0 1046600 -2.7635018 -2.7635018 0.22564108 0.022976836 0.7985509 -0.14460449 -2.7635018 0 1046700 -2.7635045 -2.7635045 -0.023416211 -0.058748997 -0.0038979378 -0.0076016991 -2.7635045 0 1046800 -2.7635046 -2.7635046 0.0048263865 -0.00079613657 0.019422417 -0.0041471204 -2.7635046 0 1046900 -2.7635046 -2.7635046 -0.0010762556 -0.0013400257 -0.0012535118 -0.00063522926 -2.7635046 0 1047000 -2.7635046 -2.7635046 -0.0010401664 -0.0014411129 -0.00079888161 -0.00088050465 -2.7635046 0 1047061 -2.7635046 -2.7635046 0.00043490807 0.00063917292 0.00016766302 0.00049788828 -2.7635046 0 Loop time of 1.46597 on 1 procs for 522 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76342970675 -2.7635045668 -2.7635045668 Force two-norm initial, final = 0.0172849 1.15074e-06 Force max component initial, final = 0.0164515 8.86652e-07 Final line search alpha, max atom move = 1 8.86652e-07 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 94.83 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.05 Comm | 0.029655 | 0.029655 | 0.029655 | 0.0 | 2.02 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.04 Other | | 0.04475 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047061 -2.7647075 -2.7647075 -4.6596564 1.2596474 -1.4687968 -13.76982 -2.7647075 0 1047100 -2.7647973 -2.7647973 -0.002567469 -0.49571801 -1.3354196 1.8234352 -2.7647973 0 1047200 -2.7648081 -2.7648081 -0.1326025 0.060001132 -0.34887204 -0.1089366 -2.7648081 0 1047300 -2.764809 -2.764809 0.010637129 0.030472226 -0.037087549 0.038526711 -2.764809 0 1047400 -2.7648091 -2.7648091 0.020124545 0.044134553 -0.0052511955 0.021490276 -2.7648091 0 1047500 -2.7648091 -2.7648091 -0.0009072204 -0.0012249569 -0.0012428654 -0.0002538389 -2.7648091 0 1047600 -2.7648091 -2.7648091 -2.3891457e-07 0.00013694361 -0.00062296329 0.00048530293 -2.7648091 0 1047700 -2.7648091 -2.7648091 -4.6051009e-05 -2.443776e-05 -0.00010956993 -4.1453434e-06 -2.7648091 0 1047767 -2.7648091 -2.7648091 1.9541453e-09 -2.1059591e-07 1.3400356e-07 8.2454786e-08 -2.7648091 0 Loop time of 1.57502 on 1 procs for 706 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 = -2.76470750321 -2.76480907868 -2.76480907868 Force two-norm initial, final = 0.0199171 2.35015e-09 Force max component initial, final = 0.0191028 5.43075e-10 Final line search alpha, max atom move = 0.5 2.71538e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4908 | 1.4908 | 1.4908 | 0.0 | 94.65 Neigh | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.15 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 1.23 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.05 Other | | 0.06165 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047767 -2.7660935 -2.7660935 -4.5373437 1.9814461 -1.6964717 -13.897006 -2.7660935 0 1047800 -2.7661937 -2.7661937 0.35216702 0.18886991 0.89798105 -0.030349895 -2.7661937 0 1047900 -2.7661996 -2.7661996 0.00022043154 0.0089499534 -0.013424589 0.0051359298 -2.7661996 0 1048000 -2.7661997 -2.7661997 -0.00049587736 0.00026665488 -0.0019410129 0.00018672588 -2.7661997 0 1048100 -2.7661997 -2.7661997 -1.9180606e-05 1.0183378e-05 -9.3959628e-05 2.6234433e-05 -2.7661997 0 1048120 -2.7661997 -2.7661997 -7.5234386e-06 1.002202e-05 5.8768522e-06 -3.8469188e-05 -2.7661997 0 Loop time of 0.856383 on 1 procs for 353 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76609349778 -2.7661996611 -2.7661996611 Force two-norm initial, final = 0.0202828 8.93979e-08 Force max component initial, final = 0.0192715 5.33497e-08 Final line search alpha, max atom move = 0.5 2.66749e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81277 | 0.81277 | 0.81277 | 0.0 | 94.91 Neigh | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.25 Comm | 0.0096879 | 0.0096879 | 0.0096879 | 0.0 | 1.13 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.05 Other | | 0.03135 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048120 -2.7674355 -2.7674355 -4.4767272 1.5968355 -1.821049 -13.205968 -2.7674355 0 1048200 -2.7675285 -2.7675285 0.12807343 0.0055337354 0.08669837 0.29198818 -2.7675285 0 1048300 -2.7675297 -2.7675297 0.075064689 0.058795024 0.0079909082 0.15840813 -2.7675297 0 1048400 -2.7675306 -2.7675306 0.084514525 0.09964337 -0.016838581 0.17073879 -2.7675306 0 1048500 -2.7675318 -2.7675318 -0.2418177 -0.72017627 -0.19866676 0.19338993 -2.7675318 0 1048600 -2.7675323 -2.7675323 0.010081928 0.011368982 0.0010749836 0.017801819 -2.7675323 0 1048700 -2.7675323 -2.7675323 0.0042519028 0.022509038 0.0064599779 -0.016213307 -2.7675323 0 1048800 -2.7675323 -2.7675323 -0.0041587471 -0.00490242 -0.0020691193 -0.0055047019 -2.7675323 0 1048900 -2.7675323 -2.7675323 0.00095666459 0.00092557028 0.00074243929 0.0012019842 -2.7675323 0 1048972 -2.7675323 -2.7675323 0.00054127962 0.00032588822 0.00026589484 0.0010320558 -2.7675323 0 Loop time of 2.41143 on 1 procs for 852 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76743550891 -2.76753232968 -2.76753232968 Force two-norm initial, final = 0.0192678 1.62127e-06 Force max component initial, final = 0.0183066 1.43075e-06 Final line search alpha, max atom move = 1 1.43075e-06 Iterations, force evaluations = 852 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2643 | 2.2643 | 2.2643 | 0.0 | 93.90 Neigh | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.09 Comm | 0.023257 | 0.023257 | 0.023257 | 0.0 | 0.96 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.04 Other | | 0.1207 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048972 -2.768533 -2.768533 -3.4039873 2.0696894 -1.7684644 -10.513187 -2.768533 0 1049000 -2.7685859 -2.7685859 0.7859831 0.49595377 0.95039014 0.9116054 -2.7685859 0 1049100 -2.7685927 -2.7685927 0.091262703 0.092901486 0.59805859 -0.41717197 -2.7685927 0 1049200 -2.7685942 -2.7685942 0.05806011 0.1709029 0.065970826 -0.062693397 -2.7685942 0 1049300 -2.7685944 -2.7685944 0.049726329 0.049771391 0.078013374 0.021394221 -2.7685944 0 1049400 -2.7685944 -2.7685944 -0.0064041915 -0.013499648 -0.0074895003 0.0017765736 -2.7685944 0 1049500 -2.7685944 -2.7685944 -0.0056944242 -0.0023572777 0.00050295267 -0.015228948 -2.7685944 0 1049600 -2.7685944 -2.7685944 -0.00018147843 -0.00038277677 -0.00016295171 1.293185e-06 -2.7685944 0 1049679 -2.7685944 -2.7685944 1.1898202e-07 -7.32462e-08 8.4780358e-07 -4.1761131e-07 -2.7685944 0 Loop time of 1.84166 on 1 procs for 707 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7685329606 -2.76859443692 -2.76859443692 Force two-norm initial, final = 0.0155749 2.42093e-08 Force max component initial, final = 0.0145687 5.84008e-09 Final line search alpha, max atom move = 0.5 2.92004e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7526 | 1.7526 | 1.7526 | 0.0 | 95.16 Neigh | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.11 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 1.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.04 Other | | 0.06612 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049679 -2.7691233 -2.7691233 -2.223257 1.4744133 -2.0437565 -6.1004277 -2.7691233 0 1049700 -2.7691405 -2.7691405 -0.051074922 0.020983592 -0.50538838 0.33118002 -2.7691405 0 1049800 -2.7691423 -2.7691423 -0.013377633 -0.033061893 -0.045734537 0.038663531 -2.7691423 0 1049900 -2.7691424 -2.7691424 0.0020499066 -0.0081423401 0.010976623 0.0033154365 -2.7691424 0 1050000 -2.7691424 -2.7691424 0.00053798464 0.00069779466 0.00052107201 0.00039508725 -2.7691424 0 1050032 -2.7691424 -2.7691424 3.2462251e-06 1.8441443e-05 -1.0891999e-05 2.1892315e-06 -2.7691424 0 Loop time of 0.986033 on 1 procs for 353 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76912334609 -2.76914236091 -2.76914236091 Force two-norm initial, final = 0.00940817 7.61947e-08 Force max component initial, final = 0.00845162 2.5542e-08 Final line search alpha, max atom move = 0.5 1.2771e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93036 | 0.93036 | 0.93036 | 0.0 | 94.35 Neigh | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.12 Comm | 0.022142 | 0.022142 | 0.022142 | 0.0 | 2.25 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.04 Other | | 0.03192 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1050032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050032 -2.7690057 -2.7690057 0.72791045 1.7984808 -1.4261803 1.8114308 -2.7690057 0 1050100 -2.7690072 -2.7690072 -0.0096854463 -0.042055808 -0.099025111 0.11202458 -2.7690072 0 1050200 -2.7690072 -2.7690072 -0.00059399117 0.00077303917 0.0069650878 -0.0095201004 -2.7690072 0 1050300 -2.7690072 -2.7690072 0.00041367256 -0.00045157528 -0.0010092757 0.0027018686 -2.7690072 0 1050400 -2.7690072 -2.7690072 1.7793605e-06 6.167644e-06 -4.4138176e-06 3.584255e-06 -2.7690072 0 1050410 -2.7690072 -2.7690072 -9.5881641e-07 -4.4019842e-06 2.1055968e-06 -5.8006183e-07 -2.7690072 0 Loop time of 1.21263 on 1 procs for 378 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76900571788 -2.76900718403 -2.76900718403 Force two-norm initial, final = 0.00409052 1.09984e-08 Force max component initial, final = 0.0025092 6.09754e-09 Final line search alpha, max atom move = 0.5 3.04877e-09 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1534 | 1.1534 | 1.1534 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 2.19 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.03 Other | | 0.03216 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1050410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050410 -2.7681169 -2.7681169 2.8833262 1.0334041 -1.1518057 8.7683801 -2.7681169 0 1050500 -2.7681565 -2.7681565 0.0060656304 -0.13449206 0.14909665 0.003592297 -2.7681565 0 1050600 -2.7681571 -2.7681571 0.073158523 0.061371832 0.025563816 0.13253992 -2.7681571 0 1050700 -2.7681573 -2.7681573 0.0013861296 0.053645706 -0.015006126 -0.034481191 -2.7681573 0 1050800 -2.7681573 -2.7681573 -0.0028184355 -0.01230355 0.023756916 -0.019908673 -2.7681573 0 1050900 -2.7681573 -2.7681573 0.00096376346 0.0027743075 -0.00032522792 0.00044221078 -2.7681573 0 1051000 -2.7681573 -2.7681573 0.00105613 7.8138684e-05 0.0020010526 0.0010891987 -2.7681573 0 1051069 -2.7681573 -2.7681573 9.9558601e-06 2.0393162e-05 -3.0635413e-05 4.0109831e-05 -2.7681573 0 Loop time of 1.45519 on 1 procs for 659 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76811685257 -2.76815734697 -2.76815734697 Force two-norm initial, final = 0.0128288 8.49865e-08 Force max component initial, final = 0.0121466 5.55602e-08 Final line search alpha, max atom move = 1 5.55602e-08 Iterations, force evaluations = 659 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 94.81 Neigh | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.11 Comm | 0.017186 | 0.017186 | 0.017186 | 0.0 | 1.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.05597 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051069 -2.7666358 -2.7666358 5.1381722 0.40880404 -0.46698496 15.472697 -2.7666358 0 1051100 -2.766745 -2.766745 0.1537108 0.2301705 1.5079454 -1.2769835 -2.766745 0 1051200 -2.7667507 -2.7667507 -0.0091225251 0.088853535 -0.16641229 0.050191181 -2.7667507 0 1051300 -2.7667507 -2.7667507 -0.0072463638 -0.10860656 0.041451641 0.045415828 -2.7667507 0 1051400 -2.7667507 -2.7667507 0.0082514124 0.011992583 0.012794156 -3.2501435e-05 -2.7667507 0 1051500 -2.7667507 -2.7667507 -0.000922986 -0.0020514859 0.00040024492 -0.001117717 -2.7667507 0 1051600 -2.7667507 -2.7667507 0.0002477515 0.00035653352 0.00014899332 0.00023772766 -2.7667507 0 1051700 -2.7667507 -2.7667507 -0.00010620369 -0.00016086567 -9.7623827e-05 -6.0121586e-05 -2.7667507 0 1051773 -2.7667507 -2.7667507 3.8274734e-06 -1.5578433e-05 -7.5174071e-06 3.4578261e-05 -2.7667507 0 Loop time of 1.56878 on 1 procs for 704 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 = -2.76663577401 -2.76675071462 -2.76675071462 Force two-norm initial, final = 0.0222986 6.16467e-08 Force max component initial, final = 0.0214383 4.7906e-08 Final line search alpha, max atom move = 0.5 2.3953e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 94.65 Neigh | 0.0030403 | 0.0030403 | 0.0030403 | 0.0 | 0.19 Comm | 0.019236 | 0.019236 | 0.019236 | 0.0 | 1.23 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.05 Other | | 0.06072 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1051773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051773 -2.764863 -2.764863 7.0322154 0.2398757 0.57176132 20.285009 -2.764863 0 1051800 -2.7650341 -2.7650341 -0.089475263 0.039471525 0.16963306 -0.47753037 -2.7650341 0 1051900 -2.7650447 -2.7650447 -0.036083142 -0.54960477 -0.55406001 0.99541536 -2.7650447 0 1052000 -2.7650474 -2.7650474 0.30069445 0.26492345 0.50561582 0.13154408 -2.7650474 0 1052100 -2.7650484 -2.7650484 -0.067347211 0.08457996 -0.076243554 -0.21037804 -2.7650484 0 1052200 -2.7650489 -2.7650489 0.068004787 0.12975435 0.059215696 0.015044318 -2.7650489 0 1052300 -2.7650489 -2.7650489 0.0031937916 0.0044247105 -0.0030151393 0.0081718035 -2.7650489 0 1052400 -2.7650489 -2.7650489 -0.0010126643 -0.00053575614 -0.0028558888 0.00035365194 -2.7650489 0 1052450 -2.7650489 -2.7650489 0.00017590756 0.00013688529 0.00034249714 4.8340241e-05 -2.7650489 0 Loop time of 1.5198 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 = -2.76486295787 -2.76504886587 -2.76504886587 Force two-norm initial, final = 0.0291621 5.2232e-07 Force max component initial, final = 0.0281153 4.749e-07 Final line search alpha, max atom move = 1 4.749e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4366 | 1.4366 | 1.4366 | 0.0 | 94.53 Neigh | 0.0045698 | 0.0045698 | 0.0045698 | 0.0 | 0.30 Comm | 0.018386 | 0.018386 | 0.018386 | 0.0 | 1.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.05942 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 9 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052450 -2.7630631 -2.7630631 7.2723936 -0.7247619 0.79858037 21.743362 -2.7630631 0 1052500 -2.7632596 -2.7632596 -0.12424412 -1.4406683 -0.94576602 2.013702 -2.7632596 0 1052600 -2.7632677 -2.7632677 0.062698451 0.11529892 0.074320072 -0.0015236384 -2.7632677 0 1052700 -2.7632678 -2.7632678 -0.00059614668 -0.0012169198 -0.00084212015 0.00027059989 -2.7632678 0 1052800 -2.7632678 -2.7632678 4.7298876e-05 0.00028163823 0.00039873862 -0.00053848022 -2.7632678 0 1052805 -2.7632678 -2.7632678 5.6768583e-08 -1.2718023e-06 1.2060648e-06 2.3604331e-07 -2.7632678 0 Loop time of 0.776051 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 = -2.76306308961 -2.76326775783 -2.76326775783 Force two-norm initial, final = 0.0312662 7.63278e-08 Force max component initial, final = 0.0301509 1.6153e-08 Final line search alpha, max atom move = 0.5 8.07649e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73258 | 0.73258 | 0.73258 | 0.0 | 94.40 Neigh | 0.0037031 | 0.0037031 | 0.0037031 | 0.0 | 0.48 Comm | 0.0095322 | 0.0095322 | 0.0095322 | 0.0 | 1.23 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.04 Other | | 0.02982 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1052805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052805 -2.7613725 -2.7613725 7.3862203 -0.47383044 1.1798659 21.452626 -2.7613725 0 1052900 -2.7615667 -2.7615667 -0.87633613 -0.91422394 -1.0760025 -0.63878195 -2.7615667 0 1053000 -2.7615685 -2.7615685 -0.090424836 -0.079581273 -0.16647807 -0.025215162 -2.7615685 0 1053100 -2.7615686 -2.7615686 -0.090289273 -0.20701936 -0.02896209 -0.034886374 -2.7615686 0 1053200 -2.7615686 -2.7615686 0.00020766035 -0.0003867706 0.0010029291 6.8225544e-06 -2.7615686 0 1053300 -2.7615686 -2.7615686 -0.00018474495 -0.00090605059 0.00026264054 8.9175198e-05 -2.7615686 0 1053400 -2.7615686 -2.7615686 -0.00010703874 9.3449984e-05 -0.00021672912 -0.00019783707 -2.7615686 0 1053500 -2.7615686 -2.7615686 0.00019082574 0.00024452002 0.00013678989 0.00019116731 -2.7615686 0 1053511 -2.7615686 -2.7615686 -7.5487109e-07 -1.9677257e-06 -8.9080044e-08 -2.0780756e-07 -2.7615686 0 Loop time of 1.62627 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 = -2.76137254669 -2.76156856849 -2.76156856849 Force two-norm initial, final = 0.0308488 9.3504e-08 Force max component initial, final = 0.0297622 2.62196e-08 Final line search alpha, max atom move = 0.5 1.31098e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 94.68 Neigh | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.24 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 1.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.0626 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1053511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053511 -2.7622564 -2.7622564 -2.4174866 -0.70844394 0.84496956 -7.3889854 -2.7622564 0 1053600 -2.7622858 -2.7622858 -0.41691346 -0.64350497 -0.62094051 0.013705111 -2.7622858 0 1053700 -2.7622859 -2.7622859 -0.011296832 -0.0051277157 0.010256546 -0.039019326 -2.7622859 0 1053800 -2.7622859 -2.7622859 0.0035595668 0.0048905087 0.003599972 0.0021882197 -2.7622859 0 1053900 -2.7622859 -2.7622859 -0.00024895897 -0.0010187301 1.0317451e-05 0.00026153569 -2.7622859 0 1054000 -2.7622859 -2.7622859 -6.6599172e-06 -4.1119262e-05 -1.0461101e-06 2.218562e-05 -2.7622859 0 1054100 -2.7622859 -2.7622859 -3.436133e-06 -2.9027663e-05 -1.1067696e-05 2.9786959e-05 -2.7622859 0 1054200 -2.7622859 -2.7622859 -1.5593647e-06 -1.4895353e-05 -5.0277465e-06 1.5245005e-05 -2.7622859 0 1054217 -2.7622859 -2.7622859 -1.6543418e-09 -2.3401401e-08 2.6235054e-08 -7.7966783e-09 -2.7622859 0 Loop time of 2.54995 on 1 procs for 706 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76225637727 -2.76228592875 -2.76228592875 Force two-norm initial, final = 0.0107482 2.86211e-09 Force max component initial, final = 0.0102563 4.98839e-10 Final line search alpha, max atom move = 0.5 2.49419e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3997 | 2.3997 | 2.3997 | 0.0 | 94.11 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.04 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 0.75 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.03 Other | | 0.1292 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054217 -2.7606012 -2.7606012 6.1103691 -1.2823604 0.86206602 18.751402 -2.7606012 0 1054300 -2.7607587 -2.7607587 0.27681074 0.27223139 0.43598913 0.12221171 -2.7607587 0 1054400 -2.7607596 -2.7607596 -0.13214958 -0.10134301 -0.18160772 -0.113498 -2.7607596 0 1054500 -2.7607596 -2.7607596 0.023000889 0.013267907 0.015122156 0.040612605 -2.7607596 0 1054600 -2.7607596 -2.7607596 0.0011277571 -0.005921896 0.0115179 -0.0022127323 -2.7607596 0 1054700 -2.7607596 -2.7607596 -0.0057941406 -0.0068086238 -0.0079721981 -0.0026016 -2.7607596 0 1054800 -2.7607596 -2.7607596 -7.8736335e-05 -0.00085260798 0.00054199948 7.4399489e-05 -2.7607596 0 1054900 -2.7607596 -2.7607596 0.00099718094 0.0013073477 0.00072828111 0.00095591397 -2.7607596 0 1055000 -2.7607596 -2.7607596 -0.0027290752 -0.0004442999 -0.0037374293 -0.0040054964 -2.7607596 0 1055100 -2.7607596 -2.7607596 0.00052576525 0.00098394214 0.00023745717 0.00035589643 -2.7607596 0 1055200 -2.7607596 -2.7607596 -1.376004e-05 -1.0556479e-06 -2.3866515e-05 -1.6357955e-05 -2.7607596 0 1055274 -2.7607596 -2.7607596 1.9970248e-10 2.8106667e-08 -3.7118108e-09 -2.3795749e-08 -2.7607596 0 Loop time of 3.07422 on 1 procs for 1057 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76060120489 -2.76075962273 -2.76075962273 Force two-norm initial, final = 0.0270339 1.47278e-09 Force max component initial, final = 0.0260228 3.58463e-10 Final line search alpha, max atom move = 0.5 1.79232e-10 Iterations, force evaluations = 1057 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8859 | 2.8859 | 2.8859 | 0.0 | 93.87 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 0.10 Comm | 0.031019 | 0.031019 | 0.031019 | 0.0 | 1.01 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.04 Other | | 0.1528 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1055274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055274 -2.7593049 -2.7593049 5.3320517 -1.54224 0.61286532 16.92553 -2.7593049 0 1055300 -2.7594229 -2.7594229 -0.095935921 0.036187127 1.4375789 -1.7615738 -2.7594229 0 1055400 -2.7594308 -2.7594308 0.28640319 0.2209097 0.20079836 0.43750152 -2.7594308 0 1055500 -2.7594313 -2.7594313 0.018188239 -0.064212542 0.0666226 0.05215466 -2.7594313 0 1055600 -2.7594315 -2.7594315 -0.011638659 -0.050980842 5.8153788e-05 0.016006712 -2.7594315 0 1055700 -2.7594316 -2.7594316 0.016063702 0.013254203 0.037577702 -0.0026407979 -2.7594316 0 1055800 -2.7594316 -2.7594316 0.00024374793 0.00025063037 0.00073686481 -0.0002562514 -2.7594316 0 1055900 -2.7594316 -2.7594316 2.1076229e-05 5.020709e-05 1.0967152e-05 2.0544453e-06 -2.7594316 0 1055959 -2.7594316 -2.7594316 -2.6958598e-06 -5.1402758e-06 1.4275467e-06 -4.3748502e-06 -2.7594316 0 Loop time of 2.60902 on 1 procs for 685 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75930494498 -2.75943164382 -2.75943164382 Force two-norm initial, final = 0.0243934 1.01443e-08 Force max component initial, final = 0.0234997 7.14033e-09 Final line search alpha, max atom move = 1 7.14033e-09 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.495 | 2.495 | 2.495 | 0.0 | 95.63 Neigh | 0.0019457 | 0.0019457 | 0.0019457 | 0.0 | 0.07 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 0.74 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.03 Other | | 0.09177 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055959 -2.7582346 -2.7582346 4.6077596 -1.3181699 0.79771574 14.343733 -2.7582346 0 1056000 -2.7583165 -2.7583165 1.3503285 2.3115228 0.0086270134 1.7308358 -2.7583165 0 1056100 -2.7583226 -2.7583226 0.0067316903 -0.29939191 0.29083593 0.028751054 -2.7583226 0 1056200 -2.7583234 -2.7583234 0.098646307 0.12485213 0.10090523 0.070181556 -2.7583234 0 1056300 -2.7583235 -2.7583235 0.045024069 0.089702006 0.031477942 0.01389226 -2.7583235 0 1056400 -2.7583235 -2.7583235 0.030505059 0.045564176 0.015998191 0.029952809 -2.7583235 0 1056480 -2.7583235 -2.7583235 9.2714371e-05 8.2902774e-05 0.00010239978 9.2840563e-05 -2.7583235 0 Loop time of 2.22732 on 1 procs for 521 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75823463092 -2.75832353696 -2.75832353696 Force two-norm initial, final = 0.0206867 2.64002e-07 Force max component initial, final = 0.0199234 1.42278e-07 Final line search alpha, max atom move = 1 1.42278e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1122 | 2.1122 | 2.1122 | 0.0 | 94.83 Neigh | 0.002558 | 0.002558 | 0.002558 | 0.0 | 0.11 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 1.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.02 Other | | 0.07843 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1056480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056480 -2.7573718 -2.7573718 3.3444628 -1.1601813 0.13258172 11.060988 -2.7573718 0 1056500 -2.7574247 -2.7574247 -0.14746839 -0.10360707 -0.1624953 -0.17630281 -2.7574247 0 1056600 -2.7574301 -2.7574301 -0.092789864 -0.17509025 -0.041492446 -0.061786891 -2.7574301 0 1056700 -2.7574302 -2.7574302 -0.015770718 0.030337291 -0.030330979 -0.047318467 -2.7574302 0 1056800 -2.7574302 -2.7574302 0.0043123729 -0.0046806891 0.001353222 0.016264586 -2.7574302 0 1056900 -2.7574302 -2.7574302 0.0040383144 0.0038952717 0.0049002156 0.003319456 -2.7574302 0 1057000 -2.7574302 -2.7574302 -1.4614726e-06 5.4167366e-05 3.7530525e-05 -9.6082309e-05 -2.7574302 0 1057060 -2.7574302 -2.7574302 4.3116625e-06 2.6017413e-05 3.3518232e-05 -4.6600657e-05 -2.7574302 0 Loop time of 1.91222 on 1 procs for 580 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75737175227 -2.75743024048 -2.75743024048 Force two-norm initial, final = 0.01598 1.09469e-07 Force max component initial, final = 0.0153691 6.47506e-08 Final line search alpha, max atom move = 1 6.47506e-08 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7717 | 1.7717 | 1.7717 | 0.0 | 92.65 Neigh | 0.026337 | 0.026337 | 0.026337 | 0.0 | 1.38 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.78 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.03 Other | | 0.0986 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057060 -2.7567227 -2.7567227 2.0766998 -1.1976675 -0.28912443 7.7168914 -2.7567227 0 1057100 -2.756753 -2.756753 0.030052021 0.063001805 0.063088108 -0.035933849 -2.756753 0 1057200 -2.756754 -2.756754 0.0021722531 0.012538679 0.0095223073 -0.015544228 -2.756754 0 1057300 -2.756754 -2.756754 0.00024191331 0.0016431866 0.0019726226 -0.0028900693 -2.756754 0 1057400 -2.756754 -2.756754 0.00010428702 0.00070026055 0.00063598076 -0.0010233802 -2.756754 0 1057500 -2.756754 -2.756754 0.00072458712 0.0017473493 -0.00080365151 0.0012300636 -2.756754 0 1057600 -2.756754 -2.756754 -0.00038105101 -0.0001539124 -0.0007047442 -0.00028449645 -2.756754 0 1057700 -2.756754 -2.756754 0.00022066641 0.00031626312 9.8304257e-05 0.00024743185 -2.756754 0 1057764 -2.756754 -2.756754 4.7952717e-05 8.6441155e-05 1.2691339e-05 4.4725658e-05 -2.756754 0 Loop time of 2.01409 on 1 procs for 704 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75672267919 -2.75675398961 -2.75675398961 Force two-norm initial, final = 0.0112678 1.88872e-07 Force max component initial, final = 0.0107256 1.20171e-07 Final line search alpha, max atom move = 0.5 6.00857e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8982 | 1.8982 | 1.8982 | 0.0 | 94.24 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 0.91 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.09591 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1057764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057764 -2.7562771 -2.7562771 1.5474619 -0.64888198 -0.19466214 5.4859297 -2.7562771 0 1057800 -2.7562912 -2.7562912 0.015175258 0.043281052 0.12051914 -0.11827442 -2.7562912 0 1057900 -2.7562918 -2.7562918 -0.04987266 -0.097739599 -0.036154371 -0.01572401 -2.7562918 0 1058000 -2.7562918 -2.7562918 -0.020422589 -0.033856714 -0.034072229 0.0066611753 -2.7562918 0 1058100 -2.7562918 -2.7562918 -1.9967385e-05 -3.8815546e-05 -9.3189221e-06 -1.1767687e-05 -2.7562918 0 1058102 -2.7562918 -2.7562918 -0.00019187263 0.00010308725 -0.00031868254 -0.00036002261 -2.7562918 0 Loop time of 0.816066 on 1 procs for 338 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75627708547 -2.75629181418 -2.75629181418 Force two-norm initial, final = 0.00795725 6.88818e-07 Force max component initial, final = 0.00762638 5.00487e-07 Final line search alpha, max atom move = 1 5.00487e-07 Iterations, force evaluations = 338 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77644 | 0.77644 | 0.77644 | 0.0 | 95.14 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Comm | 0.0090096 | 0.0090096 | 0.0090096 | 0.0 | 1.10 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.04 Other | | 0.02942 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1058102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058102 -2.7560315 -2.7560315 1.0471525 -0.34310597 0.16312528 3.3214381 -2.7560315 0 1058200 -2.7560365 -2.7560365 0.073006253 0.065904495 0.10433459 0.048779679 -2.7560365 0 1058300 -2.7560365 -2.7560365 0.0067406886 0.018767443 -0.0086846052 0.010139227 -2.7560365 0 1058400 -2.7560365 -2.7560365 -9.3351423e-05 1.3067138e-05 -0.00023216798 -6.095343e-05 -2.7560365 0 1058455 -2.7560365 -2.7560365 1.6596819e-06 8.0011203e-06 -9.0440919e-06 6.0220172e-06 -2.7560365 0 Loop time of 0.91152 on 1 procs for 353 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75603149349 -2.75603651363 -2.75603651363 Force two-norm initial, final = 0.00479184 2.74397e-08 Force max component initial, final = 0.00461798 1.25755e-08 Final line search alpha, max atom move = 0.5 6.28777e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87467 | 0.87467 | 0.87467 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008719 | 0.008719 | 0.008719 | 0.0 | 0.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.04 Other | | 0.02772 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058455 -2.7559835 -2.7559835 0.21636309 -0.058594215 0.022266889 0.68541658 -2.7559835 0 1058500 -2.7559836 -2.7559836 -0.046851253 -0.12139196 -0.023442524 0.0042807252 -2.7559836 0 1058600 -2.7559837 -2.7559837 0.0082069008 0.0034785608 -0.0089895794 0.030131721 -2.7559837 0 1058700 -2.7559837 -2.7559837 0.0070537148 0.01073235 0.0083606456 0.0020681491 -2.7559837 0 1058800 -2.7559837 -2.7559837 -0.00050133599 -0.0018084181 0.002481709 -0.0021772989 -2.7559837 0 1058900 -2.7559837 -2.7559837 -0.0008550304 -0.00076805421 -0.00091444747 -0.00088258952 -2.7559837 0 1058972 -2.7559837 -2.7559837 -6.5194321e-06 0.00028689085 -0.00028567135 -2.0777793e-05 -2.7559837 0 Loop time of 1.23696 on 1 procs for 517 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75598345294 -2.75598367167 -2.75598367167 Force two-norm initial, final = 0.00098692 6.29871e-07 Force max component initial, final = 0.000953057 3.98923e-07 Final line search alpha, max atom move = 1 3.98923e-07 Iterations, force evaluations = 517 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 1.06 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.04 Other | | 0.04244 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058972 -2.756131 -2.756131 -0.59179656 0.21890437 -0.11456869 -1.8797254 -2.756131 0 1059000 -2.7561325 -2.7561325 -0.04570384 -0.025641382 -0.097820787 -0.013649352 -2.7561325 0 1059100 -2.7561326 -2.7561326 0.0020628692 -0.0015103075 0.0029988153 0.0047000997 -2.7561326 0 1059200 -2.7561326 -2.7561326 0.00013817853 0.00032974058 0.000726883 -0.00064208798 -2.7561326 0 1059300 -2.7561326 -2.7561326 -1.5795295e-05 -1.989691e-05 -2.4293807e-05 -3.1951681e-06 -2.7561326 0 1059328 -2.7561326 -2.7561326 3.975813e-08 8.7179822e-08 -6.3430143e-08 9.552471e-08 -2.7561326 0 Loop time of 1.05198 on 1 procs for 356 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75613095774 -2.75613261583 -2.75613261583 Force two-norm initial, final = 0.00271646 7.79541e-09 Force max component initial, final = 0.00261377 1.75759e-09 Final line search alpha, max atom move = 0.5 8.78796e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96019 | 0.96019 | 0.96019 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090661 | 0.0090661 | 0.0090661 | 0.0 | 0.86 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.03 Other | | 0.08232 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059328 -2.7564759 -2.7564759 -1.3814678 0.4801564 -0.24740571 -4.3771541 -2.7564759 0 1059400 -2.756485 -2.756485 -0.024985159 0.020558652 0.02044916 -0.11596329 -2.756485 0 1059500 -2.756485 -2.756485 0.0024220463 0.0010384758 -0.00026494746 0.0064926106 -2.756485 0 1059600 -2.756485 -2.756485 -0.00037075009 0.00018518541 -0.00024589142 -0.0010515443 -2.756485 0 1059683 -2.756485 -2.756485 3.0926281e-09 3.076963e-07 -2.5769514e-07 -4.0723269e-08 -2.756485 0 Loop time of 0.945694 on 1 procs for 355 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75647585018 -2.75648503147 -2.75648503147 Force two-norm initial, final = 0.00632028 6.71797e-09 Force max component initial, final = 0.00608614 1.90184e-09 Final line search alpha, max atom move = 0.5 9.50918e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90359 | 0.90359 | 0.90359 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009788 | 0.009788 | 0.009788 | 0.0 | 1.04 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.04 Other | | 0.03189 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059683 -2.7570219 -2.7570219 -2.1556475 0.71790025 -0.37788827 -6.8069544 -2.7570219 0 1059700 -2.7570415 -2.7570415 0.12582506 -0.45230862 0.38132334 0.44846045 -2.7570415 0 1059800 -2.7570445 -2.7570445 0.18689592 0.18441818 0.15195532 0.22431425 -2.7570445 0 1059900 -2.7570446 -2.7570446 0.0013157311 -0.0068681515 0.0099466732 0.00086867173 -2.7570446 0 1060000 -2.7570446 -2.7570446 -0.0045591943 0.012376734 -0.015867534 -0.010186783 -2.7570446 0 1060100 -2.7570446 -2.7570446 -0.00011655673 0.0010955917 -0.00057586963 -0.00086939226 -2.7570446 0 1060200 -2.7570446 -2.7570446 -0.00019829178 -0.00025930377 -0.000158014 -0.00017755756 -2.7570446 0 1060282 -2.7570446 -2.7570446 -5.1171144e-08 -4.0050243e-08 -6.4734675e-08 -4.8728513e-08 -2.7570446 0 Loop time of 1.93552 on 1 procs for 599 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7570219228 -2.75704458413 -2.75704458413 Force two-norm initial, final = 0.00982487 1.328e-10 Force max component initial, final = 0.00946348 8.9983e-11 Final line search alpha, max atom move = 1 8.9983e-11 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8232 | 1.8232 | 1.8232 | 0.0 | 94.20 Neigh | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Comm | 0.016539 | 0.016539 | 0.016539 | 0.0 | 0.85 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.03 Other | | 0.0941 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1060282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060282 -2.757774 -2.757774 -2.9138619 0.92298405 -0.50558185 -9.158988 -2.757774 0 1060300 -2.7578112 -2.7578112 0.45909953 1.1933536 1.1553185 -0.9713735 -2.7578112 0 1060400 -2.7578158 -2.7578158 -0.043170291 -0.10922374 -0.19612431 0.17583718 -2.7578158 0 1060500 -2.7578159 -2.7578159 0.005377467 -0.019992743 -0.018141143 0.054266286 -2.7578159 0 1060600 -2.7578159 -2.7578159 0.0052702948 -0.0039950444 0.0013725484 0.018433381 -2.7578159 0 1060700 -2.7578159 -2.7578159 -0.0028375786 -0.0046570174 -0.0012876164 -0.0025681022 -2.7578159 0 1060800 -2.7578159 -2.7578159 -5.2839124e-05 -3.565768e-05 0.00044736329 -0.00057022298 -2.7578159 0 1060882 -2.7578159 -2.7578159 -3.6409453e-06 -2.7169241e-06 1.5408671e-06 -9.7467787e-06 -2.7578159 0 Loop time of 2.87483 on 1 procs for 600 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7577739848 -2.75781588328 -2.75781588328 Force two-norm initial, final = 0.013215 1.42545e-08 Force max component initial, final = 0.012731 1.35481e-08 Final line search alpha, max atom move = 1 1.35481e-08 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7313 | 2.7313 | 2.7313 | 0.0 | 95.01 Neigh | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.03 Comm | 0.044916 | 0.044916 | 0.044916 | 0.0 | 1.56 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.02 Other | | 0.09679 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1060882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060882 -2.7587425 -2.7587425 -3.3042212 1.5272051 -0.54338814 -10.89648 -2.7587425 0 1060900 -2.7587976 -2.7587976 0.24295807 -2.1313357 0.74191712 2.1182927 -2.7587976 0 1061000 -2.7588059 -2.7588059 -0.067556305 -0.050744673 -0.034764219 -0.11716002 -2.7588059 0 1061100 -2.7588059 -2.7588059 0.047528618 0.062898075 0.066238779 0.013449001 -2.7588059 0 1061200 -2.7588059 -2.7588059 0.00018364784 -9.4453992e-05 -4.3587461e-05 0.00068898497 -2.7588059 0 1061300 -2.7588059 -2.7588059 -5.6388745e-05 -0.00041277009 -0.0001025572 0.00034616105 -2.7588059 0 1061400 -2.7588059 -2.7588059 -1.5081917e-05 -2.3789189e-05 1.9516105e-05 -4.0972667e-05 -2.7588059 0 1061500 -2.7588059 -2.7588059 1.1128628e-05 1.5439245e-05 -2.5353576e-06 2.0481998e-05 -2.7588059 0 1061588 -2.7588059 -2.7588059 -4.1066402e-10 1.3081139e-07 -1.1105612e-08 -1.2093777e-07 -2.7588059 0 Loop time of 2.56959 on 1 procs for 706 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75874254035 -2.75880588414 -2.75880588414 Force two-norm initial, final = 0.0158222 7.02835e-09 Force max component initial, final = 0.0151423 1.47032e-09 Final line search alpha, max atom move = 0.5 7.3516e-10 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4576 | 2.4576 | 2.4576 | 0.0 | 95.64 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.05 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 1.35 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.03 Other | | 0.07544 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061588 -2.7599209 -2.7599209 -4.351037 1.1724582 -0.74570689 -13.479862 -2.7599209 0 1061600 -2.7599978 -2.7599978 -0.051455052 0.14768513 0.067880741 -0.36993102 -2.7599978 0 1061700 -2.7600152 -2.7600152 0.051182348 -0.089356752 -0.26619236 0.50909616 -2.7600152 0 1061800 -2.7600156 -2.7600156 0.015203089 -0.00068681879 -0.026853013 0.073149098 -2.7600156 0 1061900 -2.7600157 -2.7600157 0.00084557365 -0.0065123848 -0.049548655 0.058597761 -2.7600157 0 1062000 -2.7600158 -2.7600158 0.037077566 0.031278831 0.0048905069 0.075063361 -2.7600158 0 1062100 -2.7600158 -2.7600158 0.00081832352 -0.0002993247 0.0023269744 0.00042732087 -2.7600158 0 1062200 -2.7600158 -2.7600158 -0.0011014471 -0.0034404946 0.0022099341 -0.0020737809 -2.7600158 0 1062292 -2.7600158 -2.7600158 -2.5391076e-06 -1.1376147e-05 1.1578327e-05 -7.8195035e-06 -2.7600158 0 Loop time of 2.14927 on 1 procs for 704 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7599209176 -2.76001575425 -2.76001575425 Force two-norm initial, final = 0.0194305 6.64941e-08 Force max component initial, final = 0.0187267 1.60796e-08 Final line search alpha, max atom move = 0.5 8.0398e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0599 | 2.0599 | 2.0599 | 0.0 | 95.84 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.04 Comm | 0.020297 | 0.020297 | 0.020297 | 0.0 | 0.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.04 Other | | 0.06738 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1062292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062292 -2.7613066 -2.7613066 -4.7988974 1.5249788 -0.7192585 -15.202412 -2.7613066 0 1062300 -2.761392 -2.761392 -1.6919369 0.51526141 1.1393066 -6.7303787 -2.761392 0 1062400 -2.7614295 -2.7614295 0.17990685 0.65026518 -0.081829257 -0.028715367 -2.7614295 0 1062500 -2.7614304 -2.7614304 0.05782907 0.019132371 0.055288663 0.099066177 -2.7614304 0 1062600 -2.7614304 -2.7614304 -0.026395779 -0.023345375 -0.017279514 -0.038562448 -2.7614304 0 1062700 -2.7614304 -2.7614304 0.011278358 -0.016016774 0.002846006 0.047005841 -2.7614304 0 1062800 -2.7614304 -2.7614304 0.00077990434 -0.0065448112 0.00098043096 0.0079040933 -2.7614304 0 1062900 -2.7614304 -2.7614304 0.00016774853 -0.00029603847 0.00021251893 0.00058676513 -2.7614304 0 1062996 -2.7614304 -2.7614304 -3.9542616e-06 -2.5189618e-06 -8.0959807e-07 -8.5342251e-06 -2.7614304 0 Loop time of 2.07321 on 1 procs for 704 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76130657634 -2.76143044368 -2.76143044368 Force two-norm initial, final = 0.0219365 1.66884e-08 Force max component initial, final = 0.0211117 1.18519e-08 Final line search alpha, max atom move = 0.5 5.92594e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9599 | 1.9599 | 1.9599 | 0.0 | 94.53 Neigh | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.06 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 0.97 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.09109 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1062996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062996 -2.7628837 -2.7628837 -5.6703276 0.91990215 -1.1969586 -16.733926 -2.7628837 0 1063000 -2.762977 -2.762977 -9.5375214 -14.525543 -1.1884139 -12.898608 -2.762977 0 1063100 -2.7630342 -2.7630342 -0.11786446 0.062485082 0.48350863 -0.89958708 -2.7630342 0 1063200 -2.7630357 -2.7630357 -0.068357685 -0.15451828 -0.094175905 0.043621128 -2.7630357 0 1063300 -2.7630358 -2.7630358 0.075765598 0.066677239 0.069000974 0.091618579 -2.7630358 0 1063400 -2.7630358 -2.7630358 0.0020486715 0.048035109 -0.043845399 0.0019563047 -2.7630358 0 1063500 -2.7630358 -2.7630358 -0.0082802128 0.0075895037 -0.02252643 -0.0099037117 -2.7630358 0 1063600 -2.7630358 -2.7630358 0.00063357137 0.00092793893 -0.00013821289 0.0011109881 -2.7630358 0 1063700 -2.7630358 -2.7630358 0.00030957293 -0.0011188227 0.0029053307 -0.00085778919 -2.7630358 0 1063800 -2.7630358 -2.7630358 -7.0250987e-05 -0.0001369941 -3.2721916e-05 -4.1036943e-05 -2.7630358 0 1063900 -2.7630358 -2.7630358 -2.6932005e-05 -0.0001105734 8.437371e-06 2.134001e-05 -2.7630358 0 1063998 -2.7630358 -2.7630358 5.4251239e-06 1.2455924e-05 2.9310606e-06 8.8838698e-07 -2.7630358 0 Loop time of 3.13381 on 1 procs for 1002 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76288368741 -2.76303582659 -2.76303582659 Force two-norm initial, final = 0.0241048 1.78677e-08 Force max component initial, final = 0.0232284 1.72803e-08 Final line search alpha, max atom move = 1 1.72803e-08 Iterations, force evaluations = 1002 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9944 | 2.9944 | 2.9944 | 0.0 | 95.55 Neigh | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Comm | 0.025999 | 0.025999 | 0.025999 | 0.0 | 0.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.03 Other | | 0.1114 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063998 -2.7645739 -2.7645739 -5.9117668 0.45030072 -0.91915988 -17.266441 -2.7645739 0 1064000 -2.7645823 -2.7645823 -2.24462 -3.4250705 -3.3090236 0.0002341744 -2.7645823 0 1064100 -2.7647359 -2.7647359 0.8279932 0.95803749 0.67228619 0.85365591 -2.7647359 0 1064200 -2.7647384 -2.7647384 0.077736674 0.052234798 -0.0033421374 0.18431736 -2.7647384 0 1064300 -2.7647387 -2.7647387 0.0040501275 -0.050292535 -0.010802829 0.073245745 -2.7647387 0 1064400 -2.7647388 -2.7647388 -0.0013142446 0.0047476963 0.0028928841 -0.011583314 -2.7647388 0 1064500 -2.7647388 -2.7647388 -0.0048024793 -0.0071427792 -0.0076562275 0.00039156868 -2.7647388 0 1064600 -2.7647388 -2.7647388 0.00086453187 -0.00011548881 0.0004443564 0.002264728 -2.7647388 0 1064638 -2.7647388 -2.7647388 -7.9221132e-05 -0.00014008389 -0.00031680748 0.00021922797 -2.7647388 0 Loop time of 1.41989 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 = -2.76457394239 -2.76473884044 -2.76473884044 Force two-norm initial, final = 0.024828 5.75666e-07 Force max component initial, final = 0.0239563 4.39369e-07 Final line search alpha, max atom move = 1 4.39369e-07 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 94.59 Neigh | 0.0029418 | 0.0029418 | 0.0029418 | 0.0 | 0.21 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 1.22 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.05587 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064638 -2.7662517 -2.7662517 -5.5589586 0.65425991 -0.8563371 -16.474799 -2.7662517 0 1064700 -2.7664016 -2.7664016 0.28168956 0.23542003 0.24203328 0.36761536 -2.7664016 0 1064800 -2.7664035 -2.7664035 0.0060019046 0.0088116065 -0.0057903116 0.014984419 -2.7664035 0 1064900 -2.7664036 -2.7664036 -8.554789e-05 -0.00016661314 -0.00017850267 8.8472138e-05 -2.7664036 0 1065000 -2.7664036 -2.7664036 3.0946556e-06 1.0580003e-05 -4.0077721e-06 2.7117357e-06 -2.7664036 0 Loop time of 0.831643 on 1 procs for 362 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 = -2.76625168896 -2.76640355649 -2.76640355649 Force two-norm initial, final = 0.0237071 2.36296e-08 Force max component initial, final = 0.022847 1.46639e-08 Final line search alpha, max atom move = 0.5 7.33194e-09 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78863 | 0.78863 | 0.78863 | 0.0 | 94.83 Neigh | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.12 Comm | 0.0098147 | 0.0098147 | 0.0098147 | 0.0 | 1.18 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.05 Other | | 0.03176 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1065000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065000 -2.7677229 -2.7677229 -4.9397672 -0.31179677 -0.52423639 -13.983269 -2.7677229 0 1065100 -2.7678318 -2.7678318 0.084879572 0.14406602 0.059536433 0.051036265 -2.7678318 0 1065200 -2.7678319 -2.7678319 -0.00439502 -0.010091654 -0.00096102618 -0.0021323797 -2.7678319 0 1065300 -2.7678319 -2.7678319 0.0016697531 0.0028956971 -0.001993494 0.0041070563 -2.7678319 0 1065400 -2.7678319 -2.7678319 -0.00010935243 -0.00031809862 0.00018128205 -0.0001912407 -2.7678319 0 1065426 -2.7678319 -2.7678319 7.6334915e-05 0.00011079703 4.4487712e-05 7.3719997e-05 -2.7678319 0 Loop time of 0.957191 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7677229463 -2.76783192995 -2.76783192995 Force two-norm initial, final = 0.0201055 1.97096e-07 Force max component initial, final = 0.0193834 1.53514e-07 Final line search alpha, max atom move = 1 1.53514e-07 Iterations, force evaluations = 426 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90708 | 0.90708 | 0.90708 | 0.0 | 94.77 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.08 Comm | 0.011495 | 0.011495 | 0.011495 | 0.0 | 1.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Other | | 0.03728 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1065426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065426 -2.7687129 -2.7687129 -3.325084 -0.45112447 -0.41228216 -9.1118453 -2.7687129 0 1065500 -2.7687582 -2.7687582 -0.073708024 -0.037531204 -0.049045254 -0.13454761 -2.7687582 0 1065600 -2.7687583 -2.7687583 0.011141871 0.0096122295 0.023494333 0.00031905037 -2.7687583 0 1065700 -2.7687583 -2.7687583 0.0068193302 0.0057343815 -0.014586098 0.029309707 -2.7687583 0 1065800 -2.7687583 -2.7687583 -0.0013764374 -0.0019551545 -0.0012317502 -0.00094240741 -2.7687583 0 1065900 -2.7687583 -2.7687583 5.6060935e-05 0.0001212509 4.207744e-05 4.8544692e-06 -2.7687583 0 1065909 -2.7687583 -2.7687583 -9.0866239e-05 1.5443775e-05 -0.00019822613 -8.9816357e-05 -2.7687583 0 Loop time of 1.10038 on 1 procs for 483 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 = -2.76871290034 -2.7687582999 -2.7687582999 Force two-norm initial, final = 0.0131219 3.05161e-07 Force max component initial, final = 0.0126261 2.7462e-07 Final line search alpha, max atom move = 1 2.7462e-07 Iterations, force evaluations = 483 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 94.95 Neigh | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.08 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 1.16 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.04 Other | | 0.04144 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065909 -2.7689825 -2.7689825 -0.62177858 -0.5664619 0.79463047 -2.0935043 -2.7689825 0 1066000 -2.7689848 -2.7689848 -0.010165465 0.040322988 0.030742714 -0.1015621 -2.7689848 0 1066100 -2.7689848 -2.7689848 -0.014546732 -0.014578388 -0.012930295 -0.016131512 -2.7689848 0 1066200 -2.7689848 -2.7689848 -0.002194934 -0.010521395 -0.0048708365 0.0088074297 -2.7689848 0 1066300 -2.7689848 -2.7689848 0.00016731735 0.00024154694 0.00011682835 0.00014357675 -2.7689848 0 1066400 -2.7689848 -2.7689848 3.5664268e-05 2.0465496e-05 5.3674497e-05 3.285281e-05 -2.7689848 0 1066500 -2.7689848 -2.7689848 2.568518e-06 -1.0532043e-06 3.360649e-06 5.3981094e-06 -2.7689848 0 1066513 -2.7689848 -2.7689848 -1.3692217e-08 -7.297639e-07 -2.4080051e-07 9.2948776e-07 -2.7689848 0 Loop time of 1.38931 on 1 procs for 604 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 = -2.76898250359 -2.76898481017 -2.76898481017 Force two-norm initial, final = 0.00329794 2.03519e-09 Force max component initial, final = 0.00290024 1.2877e-09 Final line search alpha, max atom move = 1 1.2877e-09 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3191 | 1.3191 | 1.3191 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 1.16 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Other | | 0.05328 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1066513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066513 -2.7684794 -2.7684794 1.7975138 -1.4840245 1.4676249 5.4089412 -2.7684794 0 1066600 -2.7684943 -2.7684943 0.21459612 0.24255811 0.072752059 0.32847818 -2.7684943 0 1066700 -2.7684944 -2.7684944 0.0086129373 0.038693103 0.024026523 -0.036880814 -2.7684944 0 1066800 -2.7684944 -2.7684944 -0.0025826444 -0.0022310378 -0.0022033751 -0.0033135202 -2.7684944 0 1066869 -2.7684944 -2.7684944 6.5203054e-08 7.6094386e-07 -3.1346445e-07 -2.5187024e-07 -2.7684944 0 Loop time of 0.803044 on 1 procs for 356 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 = -2.76847940424 -2.7684943771 -2.7684943771 Force two-norm initial, final = 0.00829847 2.52575e-08 Force max component initial, final = 0.00749298 5.56118e-09 Final line search alpha, max atom move = 0.5 2.78059e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76097 | 0.76097 | 0.76097 | 0.0 | 94.76 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Comm | 0.0095789 | 0.0095789 | 0.0095789 | 0.0 | 1.19 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.05 Other | | 0.03126 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066869 -2.7673751 -2.7673751 3.9828201 -1.8361065 2.0165463 11.768021 -2.7673751 0 1066900 -2.767437 -2.767437 0.32151212 -1.1094864 1.5814706 0.49255213 -2.767437 0 1067000 -2.7674414 -2.7674414 0.011433156 -0.23154828 0.19447615 0.071371599 -2.7674414 0 1067100 -2.7674417 -2.7674417 -0.0029558128 -0.024198844 0.015605976 -0.00027457019 -2.7674417 0 1067200 -2.7674417 -2.7674417 0.017181701 -0.021577907 0.047653754 0.025469257 -2.7674417 0 1067300 -2.7674417 -2.7674417 0.0011528582 0.0006539398 0.0014675029 0.0013371319 -2.7674417 0 1067354 -2.7674417 -2.7674417 5.3748934e-05 0.00012092206 -4.3902195e-05 8.4226937e-05 -2.7674417 0 Loop time of 1.12616 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76737507555 -2.76744167148 -2.76744167148 Force two-norm initial, final = 0.0173353 2.3824e-07 Force max component initial, final = 0.0163041 1.67601e-07 Final line search alpha, max atom move = 0.5 8.38003e-08 Iterations, force evaluations = 485 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 94.78 Neigh | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.17 Comm | 0.013291 | 0.013291 | 0.013291 | 0.0 | 1.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.04294 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067354 -2.7659574 -2.7659574 5.3149774 -2.0349066 2.2736658 15.706173 -2.7659574 0 1067400 -2.7660627 -2.7660627 -0.48660709 0.015778127 -1.1718744 -0.303725 -2.7660627 0 1067500 -2.7660703 -2.7660703 -0.29600673 -0.60993067 0.046304585 -0.32439412 -2.7660703 0 1067600 -2.7660709 -2.7660709 -0.11426914 -0.23890502 -0.041117157 -0.062785255 -2.7660709 0 1067700 -2.766071 -2.766071 -0.02906957 -0.049771151 0.0084415184 -0.045879076 -2.766071 0 1067800 -2.766071 -2.766071 -0.0084749311 -0.0024991063 0.011203427 -0.034129114 -2.766071 0 1067900 -2.766071 -2.766071 0.013133922 0.01211307 0.025664851 0.0016238446 -2.766071 0 1068000 -2.766071 -2.766071 0.0019217388 0.002125263 -0.00020705974 0.0038470132 -2.766071 0 1068100 -2.766071 -2.766071 0.00057010982 0.00074255898 0.00040670447 0.00056106601 -2.766071 0 1068200 -2.766071 -2.766071 -1.0761199e-05 -9.8202453e-06 -1.2358946e-05 -1.0104407e-05 -2.766071 0 1068300 -2.766071 -2.766071 3.0824638e-06 3.5698324e-06 4.6659215e-06 1.0116375e-06 -2.766071 0 1068400 -2.766071 -2.766071 -4.0846805e-07 -2.5865998e-07 -6.7465687e-07 -2.9208731e-07 -2.766071 0 1068500 -2.766071 -2.766071 2.6840143e-08 3.2536595e-09 6.3091903e-08 1.4174867e-08 -2.766071 0 1068600 -2.766071 -2.766071 -1.2496105e-08 6.0312962e-09 -2.8814344e-08 -1.4705266e-08 -2.766071 0 1068700 -2.766071 -2.766071 1.2955146e-08 2.4145067e-08 8.2180089e-09 6.502361e-09 -2.766071 0 1068800 -2.766071 -2.766071 -5.9990787e-10 1.0540432e-08 -6.8528249e-09 -5.4873303e-09 -2.766071 0 1068823 -2.766071 -2.766071 -3.1285427e-09 4.4075624e-09 -1.078925e-08 -3.0039405e-09 -2.766071 0 Loop time of 3.47359 on 1 procs for 1469 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76595741789 -2.76607102908 -2.76607102908 Force two-norm initial, final = 0.0229648 1.69436e-11 Force max component initial, final = 0.0217658 1.49558e-11 Final line search alpha, max atom move = 1 1.49558e-11 Iterations, force evaluations = 1469 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2713 | 3.2713 | 3.2713 | 0.0 | 94.18 Neigh | 0.0032408 | 0.0032408 | 0.0032408 | 0.0 | 0.09 Comm | 0.037927 | 0.037927 | 0.037927 | 0.0 | 1.09 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.04 Other | | 0.1594 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 1068823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068823 -2.7644781 -2.7644781 5.9485299 -1.6435852 2.2687817 17.220393 -2.7644781 0 1068900 -2.7646094 -2.7646094 -0.60851167 -0.33864132 0.014280612 -1.5011743 -2.7646094 0 1069000 -2.7646109 -2.7646109 -0.042475868 -0.040689756 -0.066477223 -0.020260625 -2.7646109 0 1069100 -2.7646109 -2.7646109 -0.0065137736 -0.014190059 -0.037061758 0.031710496 -2.7646109 0 1069200 -2.764611 -2.764611 0.0018906126 0.0083507181 -0.02237456 0.019695679 -2.764611 0 1069300 -2.764611 -2.764611 0.00054821566 0.0030642409 0.0043581305 -0.0057777244 -2.764611 0 1069400 -2.764611 -2.764611 -0.00015916405 -0.0013515233 0.00016148928 0.00071254189 -2.764611 0 1069500 -2.764611 -2.764611 0.00014698375 0.00022699675 0.00055307354 -0.00033911904 -2.764611 0 1069529 -2.764611 -2.764611 1.1102449e-08 1.1656466e-06 -7.4524725e-07 -3.8709198e-07 -2.764611 0 Loop time of 1.57315 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 = -2.76447814607 -2.76461095954 -2.76461095954 Force two-norm initial, final = 0.025041 6.26262e-08 Force max component initial, final = 0.0238725 1.14099e-08 Final line search alpha, max atom move = 0.5 5.70493e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4891 | 1.4891 | 1.4891 | 0.0 | 94.66 Neigh | 0.002579 | 0.002579 | 0.002579 | 0.0 | 0.16 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 1.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.04 Other | | 0.06155 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1069529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069529 -2.7630832 -2.7630832 5.5917494 -2.0217396 2.0783958 16.718592 -2.7630832 0 1069600 -2.7632042 -2.7632042 -0.25608812 0.38980691 -0.68564721 -0.47242405 -2.7632042 0 1069700 -2.7632067 -2.7632067 0.032848908 -0.10107241 0.20206058 -0.0024414429 -2.7632067 0 1069800 -2.7632067 -2.7632067 0.020261989 0.010831404 0.05017089 -0.00021632681 -2.7632067 0 1069900 -2.7632067 -2.7632067 -0.0075210856 -0.010355413 0.0067712195 -0.018979063 -2.7632067 0 1070000 -2.7632068 -2.7632068 0.0010553036 -0.002385096 0.0074601549 -0.0019091482 -2.7632068 0 1070100 -2.7632068 -2.7632068 0.004592223 0.0028503554 0.0058425286 0.0050837851 -2.7632068 0 1070200 -2.7632068 -2.7632068 0.0011706204 0.0018685816 -0.00029231539 0.0019355951 -2.7632068 0 1070235 -2.7632068 -2.7632068 -2.3103155e-06 -3.451335e-05 -1.5863831e-05 4.3446235e-05 -2.7632068 0 Loop time of 1.47783 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 = -2.76308322002 -2.76320675193 -2.76320675193 Force two-norm initial, final = 0.024342 3.36518e-07 Force max component initial, final = 0.023186 6.13383e-08 Final line search alpha, max atom move = 0.5 3.06691e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 94.57 Neigh | 0.0033109 | 0.0033109 | 0.0033109 | 0.0 | 0.22 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 1.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.05801 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1070235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070235 -2.761848 -2.761848 5.023323 -2.1135143 2.0792393 15.104244 -2.761848 0 1070300 -2.7619404 -2.7619404 0.51038957 0.21514495 0.93183274 0.38419102 -2.7619404 0 1070400 -2.7619466 -2.7619466 0.14355095 0.17615269 0.14208363 0.11241654 -2.7619466 0 1070500 -2.7619478 -2.7619478 0.25105087 0.18184706 0.42374807 0.14755748 -2.7619478 0 1070600 -2.7619484 -2.7619484 0.018235316 -0.017685024 0.009795267 0.062595705 -2.7619484 0 1070700 -2.7619484 -2.7619484 0.0010262014 0.0026163051 -0.00073447083 0.0011967699 -2.7619484 0 1070800 -2.7619484 -2.7619484 4.9024941e-05 9.5876798e-05 2.2610929e-06 4.8936933e-05 -2.7619484 0 1070809 -2.7619484 -2.7619484 -2.1951663e-06 -7.7430141e-05 4.2299155e-05 2.8545486e-05 -2.7619484 0 Loop time of 1.16888 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 = -2.7618479795 -2.76194840386 -2.76194840386 Force two-norm initial, final = 0.0220681 2.27487e-07 Force max component initial, final = 0.0209552 1.07472e-07 Final line search alpha, max atom move = 1 1.07472e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 94.72 Neigh | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.15 Comm | 0.014194 | 0.014194 | 0.014194 | 0.0 | 1.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.05 Other | | 0.04504 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070809 -2.7608219 -2.7608219 4.4065351 -1.3734102 1.7023163 12.890699 -2.7608219 0 1070900 -2.7608932 -2.7608932 -0.080667818 -0.17440843 0.21707836 -0.28467339 -2.7608932 0 1071000 -2.7608951 -2.7608951 -0.08644631 -0.068444275 -0.026303604 -0.16459105 -2.7608951 0 1071100 -2.7608952 -2.7608952 -0.033801675 -0.037284091 -0.0093490131 -0.05477192 -2.7608952 0 1071200 -2.7608952 -2.7608952 0.0064923335 0.0036495109 -0.0080165941 0.023844084 -2.7608952 0 1071300 -2.7608952 -2.7608952 0.0015676245 0.00040711756 0.0019150531 0.0023807028 -2.7608952 0 1071400 -2.7608952 -2.7608952 0.0005227929 0.00099888562 0.00048646316 8.3029919e-05 -2.7608952 0 1071500 -2.7608952 -2.7608952 8.2573833e-05 5.4230481e-05 0.00035466789 -0.00016117688 -2.7608952 0 1071515 -2.7608952 -2.7608952 -3.2736933e-09 2.1897327e-06 3.043023e-06 -5.2425767e-06 -2.7608952 0 Loop time of 1.69006 on 1 procs for 706 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76082190131 -2.76089522732 -2.76089522732 Force two-norm initial, final = 0.0187454 4.18525e-08 Force max component initial, final = 0.0178906 7.27594e-09 Final line search alpha, max atom move = 0.5 3.63797e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.608 | 1.608 | 1.608 | 0.0 | 95.14 Neigh | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.10 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 1.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.04 Other | | 0.06081 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071515 -2.7600131 -2.7600131 3.7044887 -0.97723346 1.3731035 10.717596 -2.7600131 0 1071600 -2.7600601 -2.7600601 -0.45427627 -0.38991336 -0.35300705 -0.6199084 -2.7600601 0 1071700 -2.7600619 -2.7600619 0.11966665 0.06320881 0.27958051 0.016210645 -2.7600619 0 1071800 -2.760062 -2.760062 -0.0046043051 -0.039951873 0.0059151964 0.020223761 -2.760062 0 1071900 -2.7600621 -2.7600621 -0.017966454 -0.013105641 -0.024607972 -0.01618575 -2.7600621 0 1072000 -2.7600621 -2.7600621 -0.011328109 -0.014762683 -0.0073566647 -0.01186498 -2.7600621 0 1072100 -2.7600621 -2.7600621 -0.00028766488 -0.00019898053 -0.000370164 -0.00029385012 -2.7600621 0 1072200 -2.7600621 -2.7600621 -4.0381547e-05 -6.5918668e-05 -4.0053682e-05 -1.517229e-05 -2.7600621 0 1072222 -2.7600621 -2.7600621 9.250142e-08 -2.0402435e-07 3.4578506e-07 1.3574355e-07 -2.7600621 0 Loop time of 1.46275 on 1 procs for 707 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 = -2.76001313468 -2.7600620688 -2.7600620688 Force two-norm initial, final = 0.0155201 1.614e-08 Force max component initial, final = 0.0148793 3.75738e-09 Final line search alpha, max atom move = 0.5 1.87869e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3845 | 1.3845 | 1.3845 | 0.0 | 94.65 Neigh | 0.0022411 | 0.0022411 | 0.0022411 | 0.0 | 0.15 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 1.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.05735 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072222 -2.7594275 -2.7594275 2.7913865 -0.89523161 1.3018962 7.9674949 -2.7594275 0 1072300 -2.759454 -2.759454 -0.25564187 -0.44915257 -0.27620454 -0.041568502 -2.759454 0 1072400 -2.7594545 -2.7594545 -0.077151011 -0.16865737 -0.061124419 -0.0016712424 -2.7594545 0 1072500 -2.7594545 -2.7594545 -0.015677374 -0.016397138 -0.0075135808 -0.023121402 -2.7594545 0 1072600 -2.7594545 -2.7594545 0.0029752382 0.0019476315 0.0042391695 0.0027389134 -2.7594545 0 1072700 -2.7594545 -2.7594545 -0.00086107146 -0.00047319363 0.0018079354 -0.0039179561 -2.7594545 0 1072742 -2.7594545 -2.7594545 0.00026314932 0.00011932057 -0.00016588062 0.000836008 -2.7594545 0 Loop time of 1.03915 on 1 procs for 520 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 = -2.75942748779 -2.75945452765 -2.75945452765 Force two-norm initial, final = 0.0116056 1.35029e-06 Force max component initial, final = 0.0110644 1.16096e-06 Final line search alpha, max atom move = 1 1.16096e-06 Iterations, force evaluations = 520 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98306 | 0.98306 | 0.98306 | 0.0 | 94.60 Neigh | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.18 Comm | 0.012868 | 0.012868 | 0.012868 | 0.0 | 1.24 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.05 Other | | 0.04073 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072742 -2.7590615 -2.7590615 1.1749991 -0.84504729 0.1971487 4.1728958 -2.7590615 0 1072800 -2.7590703 -2.7590703 0.3014235 0.43725745 0.085717082 0.38129598 -2.7590703 0 1072900 -2.7590705 -2.7590705 0.0050113998 -0.0032849758 -0.0033583401 0.021677515 -2.7590705 0 1073000 -2.7590705 -2.7590705 -7.184392e-05 -0.00038473846 6.1541558e-05 0.00010766515 -2.7590705 0 1073057 -2.7590705 -2.7590705 7.2696218e-06 2.5653876e-05 -4.282849e-06 4.3783825e-07 -2.7590705 0 Loop time of 0.667187 on 1 procs for 315 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75906148042 -2.75907046789 -2.75907046789 Force two-norm initial, final = 0.00614168 5.12401e-08 Force max component initial, final = 0.00579609 3.5637e-08 Final line search alpha, max atom move = 1 3.5637e-08 Iterations, force evaluations = 315 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62488 | 0.62488 | 0.62488 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007688 | 0.007688 | 0.007688 | 0.0 | 1.15 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.05 Other | | 0.03425 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073057 -2.7589041 -2.7589041 0.65345493 -0.24367017 0.19873315 2.0053018 -2.7589041 0 1073100 -2.7589058 -2.7589058 -0.1546675 -0.20520133 -0.03252643 -0.22627474 -2.7589058 0 1073200 -2.7589059 -2.7589059 0.054328781 0.087614976 -0.025587191 0.10095856 -2.7589059 0 1073300 -2.7589059 -2.7589059 -0.0039308879 -0.0040319433 0.0054792399 -0.01323996 -2.7589059 0 1073400 -2.7589059 -2.7589059 -0.00018138315 -0.0031606931 -0.0012830315 0.0038995751 -2.7589059 0 1073500 -2.7589059 -2.7589059 -0.0018506258 -0.0031023986 -0.00071713512 -0.0017323437 -2.7589059 0 1073600 -2.7589059 -2.7589059 -9.9639379e-05 -0.0011104155 0.00080952217 1.97522e-06 -2.7589059 0 1073700 -2.7589059 -2.7589059 5.5729778e-05 2.6699661e-05 6.2534215e-05 7.7955458e-05 -2.7589059 0 1073764 -2.7589059 -2.7589059 5.4388664e-08 4.8667388e-08 -3.3332177e-08 1.4783078e-07 -2.7589059 0 Loop time of 1.59972 on 1 procs for 707 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 = -2.75890405913 -2.75890594219 -2.75890594219 Force two-norm initial, final = 0.00290991 2.13018e-09 Force max component initial, final = 0.00278561 4.85332e-10 Final line search alpha, max atom move = 0.5 2.42666e-10 Iterations, force evaluations = 707 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5189 | 1.5189 | 1.5189 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 1.13 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.05 Other | | 0.06192 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1073764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073764 -2.7589567 -2.7589567 -0.20086212 0.094505042 -0.071487679 -0.62560371 -2.7589567 0 1073800 -2.7589568 -2.7589568 0.017099024 -0.048152511 0.043232987 0.056216597 -2.7589568 0 1073900 -2.7589569 -2.7589569 0.0067765631 0.018236496 0.0025370546 -0.00044386111 -2.7589569 0 1074000 -2.7589569 -2.7589569 0.00093682752 0.00069727614 0.00073057349 0.0013826329 -2.7589569 0 1074100 -2.7589569 -2.7589569 0.0004736867 0.00016943354 0.0010104067 0.00024121988 -2.7589569 0 1074122 -2.7589569 -2.7589569 2.1725782e-07 -2.8884702e-06 1.2886678e-06 2.2515759e-06 -2.7589569 0 Loop time of 0.773194 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 = -2.75895666787 -2.75895685281 -2.75895685281 Force two-norm initial, final = 0.000912106 1.72327e-07 Force max component initial, final = 0.000869085 3.38451e-08 Final line search alpha, max atom move = 0.5 1.69226e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73369 | 0.73369 | 0.73369 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091572 | 0.0091572 | 0.0091572 | 0.0 | 1.18 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.05 Other | | 0.0299 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1074122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074122 -2.7592185 -2.7592185 -1.0324919 0.42030362 -0.33409109 -3.1836882 -2.7592185 0 1074200 -2.7592234 -2.7592234 0.039734382 0.049060317 0.0377625 0.03238033 -2.7592234 0 1074300 -2.7592234 -2.7592234 0.00064297895 -0.0068104312 0.00094880909 0.0077905589 -2.7592234 0 1074400 -2.7592234 -2.7592234 -0.00018145903 -0.00017606151 -0.00018705549 -0.00018126008 -2.7592234 0 1074482 -2.7592234 -2.7592234 1.5649293e-08 9.6670591e-09 -4.6012074e-09 4.1882026e-08 -2.7592234 0 Loop time of 0.77957 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.75921850403 -2.75922340995 -2.75922340995 Force two-norm initial, final = 0.00462724 2.16505e-09 Force max component initial, final = 0.00442269 5.07282e-10 Final line search alpha, max atom move = 0.5 2.53641e-10 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73932 | 0.73932 | 0.73932 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093398 | 0.0093398 | 0.0093398 | 0.0 | 1.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.05 Other | | 0.03048 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1074482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074482 -2.7596908 -2.7596908 -1.8393706 0.72857992 -0.59199629 -5.6546954 -2.7596908 0 1074500 -2.759705 -2.759705 0.034356359 0.05731738 0.058303914 -0.012552216 -2.759705 0 1074600 -2.7597065 -2.7597065 -0.0026576764 0.0010935811 -0.0125837 0.0035170901 -2.7597065 0 1074700 -2.7597066 -2.7597066 -0.019140703 -0.052276637 -0.024676612 0.01953114 -2.7597066 0 1074800 -2.7597066 -2.7597066 -0.0009617106 -0.0016434233 -0.00086312659 -0.00037858191 -2.7597066 0 1074867 -2.7597066 -2.7597066 5.9600479e-07 2.4134142e-05 -7.7074956e-05 5.4728828e-05 -2.7597066 0 Loop time of 0.834175 on 1 procs for 385 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 = -2.75969077377 -2.7597065602 -2.7597065602 Force two-norm initial, final = 0.00821603 1.61914e-07 Force max component initial, final = 0.00785467 1.07046e-07 Final line search alpha, max atom move = 0.5 5.35231e-08 Iterations, force evaluations = 385 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7902 | 0.7902 | 0.7902 | 0.0 | 94.73 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Comm | 0.0099993 | 0.0099993 | 0.0099993 | 0.0 | 1.20 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.03274 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074867 -2.7603742 -2.7603742 -2.6153181 1.0141275 -0.84713726 -8.0129444 -2.7603742 0 1074900 -2.7604033 -2.7604033 -0.40713563 -0.60977939 -0.36055077 -0.25107674 -2.7604033 0 1075000 -2.7604065 -2.7604065 -0.075355494 -0.030731333 -0.11444255 -0.080892599 -2.7604065 0 1075100 -2.7604066 -2.7604066 -0.0083368487 -0.013220002 -0.0029369287 -0.0088536151 -2.7604066 0 1075200 -2.7604066 -2.7604066 -0.0056451853 -0.00085480057 -0.0099498327 -0.0061309226 -2.7604066 0 1075300 -2.7604066 -2.7604066 -0.00019660288 -0.00020021751 -0.00082205789 0.00043246675 -2.7604066 0 1075400 -2.7604066 -2.7604066 -0.00061439907 -0.00077015799 -0.00064155982 -0.00043147939 -2.7604066 0 1075500 -2.7604066 -2.7604066 -9.2579264e-05 1.3553185e-05 5.7905136e-05 -0.00034919611 -2.7604066 0 1075573 -2.7604066 -2.7604066 -3.0594483e-08 -4.8902299e-07 9.7357901e-07 -5.7633947e-07 -2.7604066 0 Loop time of 1.465 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76037423132 -2.76040659604 -2.76040659604 Force two-norm initial, final = 0.0116418 4.44497e-08 Force max component initial, final = 0.0111287 7.77313e-09 Final line search alpha, max atom move = 0.5 3.88657e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 94.67 Neigh | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.08 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 1.23 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.05803 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075573 -2.7612709 -2.7612709 -2.997052 1.7091408 -0.99466505 -9.7056319 -2.7612709 0 1075600 -2.7613164 -2.7613164 -0.58798369 -0.64597049 -0.54848114 -0.56949944 -2.7613164 0 1075700 -2.7613218 -2.7613218 -0.049570143 -0.21964158 0.0091675612 0.061763588 -2.7613218 0 1075800 -2.7613218 -2.7613218 -0.0059928185 -0.00062644282 -0.016246892 -0.0011051211 -2.7613218 0 1075900 -2.7613218 -2.7613218 -0.0023763176 -0.010086207 0.00035546554 0.0026017886 -2.7613218 0 1076000 -2.7613218 -2.7613218 5.2091728e-05 7.8719411e-05 8.7214543e-05 -9.6587696e-06 -2.7613218 0 1076100 -2.7613218 -2.7613218 -4.9610662e-05 -5.6621926e-05 -6.5652077e-05 -2.6557982e-05 -2.7613218 0 1076168 -2.7613218 -2.7613218 -3.2258039e-07 -1.1256479e-06 -1.0344084e-06 1.1923151e-06 -2.7613218 0 Loop time of 1.26614 on 1 procs for 595 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 = -2.76127086153 -2.76132184537 -2.76132184537 Force two-norm initial, final = 0.014229 3.15583e-09 Force max component initial, final = 0.0134766 1.65562e-09 Final line search alpha, max atom move = 1 1.65562e-09 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 94.68 Neigh | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.09 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 1.23 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.05 Other | | 0.04993 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076168 -2.762376 -2.762376 -4.3729988 1.5737135 -2.0257504 -12.66696 -2.762376 0 1076200 -2.7624511 -2.7624511 0.34218308 0.55496137 0.13368437 0.3379035 -2.7624511 0 1076300 -2.7624578 -2.7624578 -0.019950431 -0.017764595 -0.1205002 0.078413503 -2.7624578 0 1076400 -2.7624579 -2.7624579 -0.0093584173 -0.0026532108 -0.015070413 -0.010351628 -2.7624579 0 1076500 -2.7624579 -2.7624579 -0.00039100861 0.0075391877 -0.0039741308 -0.0047380827 -2.7624579 0 1076600 -2.7624579 -2.7624579 0.00057603978 0.0025184087 -0.00011169258 -0.00067859682 -2.7624579 0 1076700 -2.7624579 -2.7624579 -1.4340791e-05 -4.365222e-05 0.00010373577 -0.00010310593 -2.7624579 0 1076702 -2.7624579 -2.7624579 0.00020067404 4.8901686e-05 -0.00027076166 0.00082388208 -2.7624579 0 Loop time of 1.12528 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 = -2.76237595705 -2.76245786802 -2.76245786802 Force two-norm initial, final = 0.0184897 1.20993e-06 Force max component initial, final = 0.0175841 1.1437e-06 Final line search alpha, max atom move = 1 1.1437e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 94.59 Neigh | 0.0022671 | 0.0022671 | 0.0022671 | 0.0 | 0.20 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 1.24 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.05 Other | | 0.0441 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076702 -2.7636744 -2.7636744 -4.9266136 1.0847941 -1.6316999 -14.232935 -2.7636744 0 1076800 -2.7637773 -2.7637773 -0.56941123 -0.035069553 -0.98104368 -0.69212046 -2.7637773 0 1076900 -2.7637789 -2.7637789 0.046601174 0.24822789 0.03982883 -0.1482532 -2.7637789 0 1077000 -2.7637792 -2.7637792 0.073873439 0.14554212 0.1174241 -0.041345898 -2.7637792 0 1077100 -2.7637792 -2.7637792 -0.0098835903 0.0096636749 -0.060841433 0.021526987 -2.7637792 0 1077200 -2.7637793 -2.7637793 -0.0070724362 -0.0087597068 0.0038856914 -0.016343293 -2.7637793 0 1077300 -2.7637793 -2.7637793 -0.0033525206 -0.0024321418 -0.0055970378 -0.0020283822 -2.7637793 0 1077400 -2.7637793 -2.7637793 -0.00072130648 -0.0013082742 0.00027779327 -0.0011334385 -2.7637793 0 1077500 -2.7637793 -2.7637793 0.00018986209 6.9180422e-05 0.00024656428 0.00025384157 -2.7637793 0 1077600 -2.7637793 -2.7637793 -6.2169724e-05 -0.00015006482 -4.7760513e-05 1.1316157e-05 -2.7637793 0 1077700 -2.7637793 -2.7637793 -1.3205637e-08 -3.4779496e-08 9.1924725e-08 -9.676214e-08 -2.7637793 0 1077763 -2.7637793 -2.7637793 6.050477e-10 -6.1477777e-10 6.7563069e-10 1.7542902e-09 -2.7637793 0 Loop time of 2.41734 on 1 procs for 1061 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 = -2.763674358 -2.7637792566 -2.7637792566 Force two-norm initial, final = 0.0205764 1.85862e-11 Force max component initial, final = 0.0197507 4.31675e-12 Final line search alpha, max atom move = 0.5 2.15838e-12 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2911 | 2.2911 | 2.2911 | 0.0 | 94.78 Neigh | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.08 Comm | 0.028837 | 0.028837 | 0.028837 | 0.0 | 1.19 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.05 Other | | 0.09406 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077763 -2.7651053 -2.7651053 -4.9037044 1.7329603 -1.8125146 -14.631559 -2.7651053 0 1077800 -2.7652122 -2.7652122 0.046147084 1.4266243 -1.0571104 -0.23107268 -2.7652122 0 1077900 -2.7652208 -2.7652208 -0.55465837 -1.0394911 -0.56413623 -0.060347831 -2.7652208 0 1078000 -2.7652217 -2.7652217 -0.0047721685 0.034661581 -0.024344885 -0.024633201 -2.7652217 0 1078100 -2.7652218 -2.7652218 -0.0037238133 -0.021068191 0.0052543885 0.0046423631 -2.7652218 0 1078200 -2.7652218 -2.7652218 0.011590341 0.013988809 0.016596705 0.0041855098 -2.7652218 0 1078300 -2.7652218 -2.7652218 -0.0022794837 0.00073618055 -0.00034351897 -0.0072311127 -2.7652218 0 1078400 -2.7652218 -2.7652218 -0.00054455481 -0.00071800225 -0.00072748775 -0.00018817442 -2.7652218 0 1078473 -2.7652218 -2.7652218 8.7150772e-05 0.00012741627 0.00014944728 -1.5411233e-05 -2.7652218 0 Loop time of 2.20376 on 1 procs for 710 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76510525957 -2.76522180284 -2.76522180284 Force two-norm initial, final = 0.0212932 3.38326e-07 Force max component initial, final = 0.0202959 2.07236e-07 Final line search alpha, max atom move = 0.5 1.03618e-07 Iterations, force evaluations = 710 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0819 | 2.0819 | 2.0819 | 0.0 | 94.47 Neigh | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.07 Comm | 0.048477 | 0.048477 | 0.048477 | 0.0 | 2.20 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.03 Other | | 0.07096 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078473 -2.7665461 -2.7665461 -5.0145376 1.2880995 -1.9165263 -14.415186 -2.7665461 0 1078500 -2.766651 -2.766651 -0.36089385 -0.08735796 -0.26124589 -0.7340777 -2.766651 0 1078600 -2.7666606 -2.7666606 0.019460551 0.31230902 0.10907073 -0.3629981 -2.7666606 0 1078700 -2.7666608 -2.7666608 -0.013241884 -0.033802257 0.016595418 -0.022518812 -2.7666608 0 1078800 -2.7666608 -2.7666608 -0.030899142 -0.025605573 -0.050977723 -0.01611413 -2.7666608 0 1078900 -2.7666608 -2.7666608 -0.00049526296 0.0027174408 0.0022193747 -0.0064226044 -2.7666608 0 1079000 -2.7666608 -2.7666608 -0.0029902163 -0.005143854 -9.848296e-05 -0.0037283119 -2.7666608 0 1079100 -2.7666608 -2.7666608 -1.6390829e-05 -1.6100345e-05 -3.4934929e-05 1.862788e-06 -2.7666608 0 1079180 -2.7666608 -2.7666608 8.7768877e-08 1.9365903e-07 5.9345901e-08 1.0301704e-08 -2.7666608 0 Loop time of 1.94778 on 1 procs for 707 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76654607211 -2.76666084789 -2.76666084789 Force two-norm initial, final = 0.0209511 6.18464e-09 Force max component initial, final = 0.019988 1.44576e-09 Final line search alpha, max atom move = 0.5 7.22878e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8469 | 1.8469 | 1.8469 | 0.0 | 94.82 Neigh | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.06 Comm | 0.028247 | 0.028247 | 0.028247 | 0.0 | 1.45 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.03 Other | | 0.07068 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1079180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079180 -2.7678219 -2.7678219 -4.1932214 1.6835498 -1.8673731 -12.395841 -2.7678219 0 1079200 -2.7678966 -2.7678966 -0.90950206 0.059522267 0.41732245 -3.2053509 -2.7678966 0 1079300 -2.7679074 -2.7679074 -0.0035605533 -0.0117254 -0.0018891188 0.0029328588 -2.7679074 0 1079400 -2.7679074 -2.7679074 -0.0095284541 -0.0056235582 -0.02475948 0.0017976755 -2.7679074 0 1079500 -2.7679074 -2.7679074 0.00014617501 0.0015252509 -0.00013000344 -0.00095672243 -2.7679074 0 1079600 -2.7679074 -2.7679074 0.00011841788 0.00076066422 -0.00060538536 0.00019997478 -2.7679074 0 1079700 -2.7679074 -2.7679074 9.6225947e-06 3.1576861e-06 1.7640482e-05 8.0696155e-06 -2.7679074 0 1079762 -2.7679074 -2.7679074 1.1554031e-07 2.7887054e-06 1.512314e-06 -3.9543985e-06 -2.7679074 0 Loop time of 2.3304 on 1 procs for 582 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76782194126 -2.76790739708 -2.76790739708 Force two-norm initial, final = 0.0181501 1.00087e-08 Force max component initial, final = 0.0171814 5.48143e-09 Final line search alpha, max atom move = 1 5.48143e-09 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2105 | 2.2105 | 2.2105 | 0.0 | 94.85 Neigh | 0.0028586 | 0.0028586 | 0.0028586 | 0.0 | 0.12 Comm | 0.030347 | 0.030347 | 0.030347 | 0.0 | 1.30 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.03 Other | | 0.08601 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079762 -2.7686868 -2.7686868 -2.77943 1.6043043 -1.7039191 -8.2386753 -2.7686868 0 1079800 -2.7687207 -2.7687207 -0.60889918 -0.55672645 -0.81896257 -0.45100853 -2.7687207 0 1079900 -2.7687238 -2.7687238 -0.0138993 0.2379288 0.033496979 -0.31312368 -2.7687238 0 1080000 -2.7687242 -2.7687242 0.056231997 0.046906992 0.049203086 0.072585913 -2.7687242 0 1080100 -2.7687242 -2.7687242 -0.042801652 -0.0018393521 -0.10345447 -0.023111137 -2.7687242 0 1080200 -2.7687242 -2.7687242 -0.0078011601 -0.0083686698 -0.0058971875 -0.0091376229 -2.7687242 0 1080300 -2.7687242 -2.7687242 -0.0017956425 -0.0015866078 -0.0018487537 -0.0019515658 -2.7687242 0 1080400 -2.7687242 -2.7687242 -0.00031349759 -0.0011026655 0.00024669141 -8.4518701e-05 -2.7687242 0 1080480 -2.7687242 -2.7687242 -6.3451365e-06 1.191509e-05 -4.8582016e-06 -2.6092298e-05 -2.7687242 0 Loop time of 2.97604 on 1 procs for 718 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76868679159 -2.76872424535 -2.76872424535 Force two-norm initial, final = 0.0122789 6.21523e-08 Force max component initial, final = 0.0114158 3.61564e-08 Final line search alpha, max atom move = 0.5 1.80782e-08 Iterations, force evaluations = 718 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7696 | 2.7696 | 2.7696 | 0.0 | 93.06 Neigh | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.04 Comm | 0.064777 | 0.064777 | 0.064777 | 0.0 | 2.18 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.03 Other | | 0.1396 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1080480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080480 -2.7689067 -2.7689067 -0.77235886 0.7450566 -1.148041 -1.9140922 -2.7689067 0 1080500 -2.7689086 -2.7689086 -0.045522669 -0.015555954 -0.07967542 -0.041336633 -2.7689086 0 1080600 -2.7689087 -2.7689087 0.0037041136 -0.00037453199 0.0081078118 0.0033790608 -2.7689087 0 1080700 -2.7689087 -2.7689087 0.00042938966 -0.0011724496 0.0012824612 0.0011781573 -2.7689087 0 1080800 -2.7689087 -2.7689087 -1.2577928e-05 -4.3505584e-06 -2.7851266e-05 -5.5319596e-06 -2.7689087 0 1080849 -2.7689087 -2.7689087 3.9818357e-07 -5.6417206e-07 -1.1706562e-06 2.929379e-06 -2.7689087 0 Loop time of 1.18937 on 1 procs for 369 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76890673733 -2.76890871662 -2.76890871662 Force two-norm initial, final = 0.00333955 6.0235e-09 Force max component initial, final = 0.00265171 4.05827e-09 Final line search alpha, max atom move = 1 4.05827e-09 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 0.88 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.03 Other | | 0.03279 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1080849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080849 -2.7683428 -2.7683428 2.0662454 0.69401274 -0.40132869 5.906052 -2.7683428 0 1080900 -2.7683598 -2.7683598 0.036544273 -0.028146083 -0.046169875 0.18394878 -2.7683598 0 1081000 -2.7683603 -2.7683603 -0.011285422 -0.010190115 -0.010508603 -0.013157549 -2.7683603 0 1081100 -2.7683603 -2.7683603 0.031176938 0.0090942104 0.014282728 0.070153877 -2.7683603 0 1081200 -2.7683603 -2.7683603 -2.9897288e-05 -1.9708954e-05 -2.9516647e-05 -4.0466263e-05 -2.7683603 0 1081201 -2.7683603 -2.7683603 -2.9897288e-05 -1.9708954e-05 -2.9516647e-05 -4.0466263e-05 -2.7683603 0 Loop time of 1.07069 on 1 procs for 352 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76834275448 -2.76836032556 -2.76836032556 Force two-norm initial, final = 0.00856645 1.89442e-07 Force max component initial, final = 0.00818161 5.60558e-08 Final line search alpha, max atom move = 0.5 2.80279e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 94.60 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.07 Comm | 0.025649 | 0.025649 | 0.025649 | 0.0 | 2.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.04 Other | | 0.03088 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1081201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081201 -2.767106 -2.767106 4.8673975 0.57861448 0.78252217 13.241056 -2.767106 0 1081300 -2.7671887 -2.7671887 0.27536094 0.31006866 -0.046729305 0.56274348 -2.7671887 0 1081400 -2.7671893 -2.7671893 0.085503062 0.082964206 0.18655042 -0.013005435 -2.7671893 0 1081500 -2.7671894 -2.7671894 -0.016703019 -0.010090689 0.0066199134 -0.046638281 -2.7671894 0 1081600 -2.7671894 -2.7671894 -0.0017927489 -0.002373904 0.00039722452 -0.0034015673 -2.7671894 0 1081700 -2.7671894 -2.7671894 -0.0012736985 -0.0010873017 -0.0015914507 -0.0011423432 -2.7671894 0 1081771 -2.7671894 -2.7671894 3.1735413e-07 2.4003582e-05 -1.6123494e-06 -2.1439171e-05 -2.7671894 0 Loop time of 2.05418 on 1 procs for 570 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76710599901 -2.76718940061 -2.76718940061 Force two-norm initial, final = 0.0190844 4.76342e-08 Force max component initial, final = 0.0183452 3.32695e-08 Final line search alpha, max atom move = 1 3.32695e-08 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9521 | 1.9521 | 1.9521 | 0.0 | 95.03 Neigh | 0.002337 | 0.002337 | 0.002337 | 0.0 | 0.11 Comm | 0.035725 | 0.035725 | 0.035725 | 0.0 | 1.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.03 Other | | 0.06328 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1081771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081771 -2.7654881 -2.7654881 6.1475234 -0.46645012 0.79885061 18.11017 -2.7654881 0 1081800 -2.7656277 -2.7656277 -1.4875946 -2.0731054 -1.1075991 -1.2820792 -2.7656277 0 1081900 -2.7656366 -2.7656366 0.17652829 0.16730301 0.10205702 0.26022483 -2.7656366 0 1082000 -2.7656369 -2.7656369 -0.06482766 -0.090730625 -0.0031070885 -0.10064527 -2.7656369 0 1082100 -2.7656369 -2.7656369 0.0035640528 0.026857115 -0.037030061 0.020865105 -2.7656369 0 1082200 -2.7656369 -2.7656369 0.016361377 0.001915103 0.034430055 0.012738974 -2.7656369 0 1082300 -2.7656369 -2.7656369 9.7152617e-05 6.4705983e-05 9.1106085e-05 0.00013564578 -2.7656369 0 Loop time of 1.56071 on 1 procs for 529 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76548805893 -2.76563693153 -2.76563693153 Force two-norm initial, final = 0.0260585 5.96546e-07 Force max component initial, final = 0.025099 1.87978e-07 Final line search alpha, max atom move = 1 1.87978e-07 Iterations, force evaluations = 529 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 95.98 Neigh | 0.0032136 | 0.0032136 | 0.0032136 | 0.0 | 0.21 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 0.90 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.03 Other | | 0.04492 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1082300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082300 -2.7637501 -2.7637501 6.5093924 -1.0045801 0.5696383 19.963119 -2.7637501 0 1082400 -2.7639325 -2.7639325 -0.049058838 0.097910099 -0.27655876 0.031472149 -2.7639325 0 1082500 -2.7639329 -2.7639329 -0.027280538 -0.094214574 -0.014138224 0.026511184 -2.7639329 0 1082600 -2.763933 -2.763933 -0.01508537 0.01268029 -0.033980394 -0.023956006 -2.763933 0 1082700 -2.763933 -2.763933 -0.00062305348 -0.0020502799 0.00034031013 -0.00015919069 -2.763933 0 1082800 -2.763933 -2.763933 -9.9701984e-06 -2.3923706e-05 -0.00010621574 0.00010022885 -2.763933 0 1082900 -2.763933 -2.763933 -5.9795311e-07 -4.4450013e-07 -1.5568047e-07 -1.1936787e-06 -2.763933 0 1082971 -2.763933 -2.763933 4.3341363e-08 -7.174922e-09 8.5515375e-08 5.1683635e-08 -2.763933 0 Loop time of 2.12076 on 1 procs for 671 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76375008452 -2.76393304716 -2.76393304716 Force two-norm initial, final = 0.0287576 1.50322e-10 Force max component initial, final = 0.0276781 1.1861e-10 Final line search alpha, max atom move = 1 1.1861e-10 Iterations, force evaluations = 671 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0007 | 2.0007 | 2.0007 | 0.0 | 94.34 Neigh | 0.0043368 | 0.0043368 | 0.0043368 | 0.0 | 0.20 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 0.83 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Other | | 0.09741 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1082971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082971 -2.7620814 -2.7620814 6.9976145 -0.85944157 1.2055158 20.646769 -2.7620814 0 1083000 -2.7622544 -2.7622544 -2.3133362 -5.5544113 -0.36098536 -1.0246119 -2.7622544 0 1083100 -2.7622677 -2.7622677 0.67888394 0.51230308 0.40711695 1.1172318 -2.7622677 0 1083200 -2.7622689 -2.7622689 -0.062274696 -0.035887184 -0.10743009 -0.043506809 -2.7622689 0 1083300 -2.7622689 -2.7622689 0.016664353 0.038046251 0.0060775657 0.005869242 -2.7622689 0 1083400 -2.762269 -2.762269 0.0079298081 0.0058250803 0.012619427 0.0053449173 -2.762269 0 1083500 -2.762269 -2.762269 -0.00078283782 -0.00046866115 -0.00039860279 -0.0014812495 -2.762269 0 1083600 -2.762269 -2.762269 -6.6715266e-05 -0.00017591976 -7.2653646e-06 -1.6960671e-05 -2.762269 0 1083675 -2.762269 -2.762269 4.8003465e-07 7.9954132e-06 -3.6420296e-06 -2.9132796e-06 -2.762269 0 Loop time of 2.27363 on 1 procs for 704 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76208138528 -2.76226895323 -2.76226895323 Force two-norm initial, final = 0.0297164 1.41758e-08 Force max component initial, final = 0.0286389 1.1097e-08 Final line search alpha, max atom move = 1 1.1097e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1971 | 2.1971 | 2.1971 | 0.0 | 96.63 Neigh | 0.003212 | 0.003212 | 0.003212 | 0.0 | 0.14 Comm | 0.017522 | 0.017522 | 0.017522 | 0.0 | 0.77 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.03 Other | | 0.05498 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1083675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083675 -2.7630249 -2.7630249 -3.1878929 -0.64044382 0.05698023 -8.980215 -2.7630249 0 1083700 -2.7630585 -2.7630585 -1.7824037 -0.25142747 -2.364601 -2.7311825 -2.7630585 0 1083800 -2.763064 -2.763064 -0.044735251 -0.015149844 -0.065585953 -0.053469958 -2.763064 0 1083900 -2.763064 -2.763064 -0.013597202 -0.014802724 -0.020900416 -0.0050884649 -2.763064 0 1084000 -2.763064 -2.763064 -0.0055449851 -0.010399983 0.00054708198 -0.0067820547 -2.763064 0 1084100 -2.763064 -2.763064 -0.00049407859 -0.00038016399 -0.0001414133 -0.00096065846 -2.763064 0 1084200 -2.763064 -2.763064 -1.9753019e-05 -1.4768027e-05 1.7299168e-06 -4.6220948e-05 -2.763064 0 1084300 -2.763064 -2.763064 -1.7299361e-07 -1.1335321e-07 1.0796395e-08 -4.1642401e-07 -2.763064 0 1084381 -2.763064 -2.763064 -6.760494e-11 -2.5381262e-10 1.2990462e-10 -7.8906815e-11 -2.763064 0 Loop time of 2.16463 on 1 procs for 706 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76302486396 -2.76306403565 -2.76306403565 Force two-norm initial, final = 0.0128848 2.65917e-12 Force max component initial, final = 0.0124626 6.62218e-13 Final line search alpha, max atom move = 0.5 3.31109e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9985 | 1.9985 | 1.9985 | 0.0 | 92.33 Neigh | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Comm | 0.033612 | 0.033612 | 0.033612 | 0.0 | 1.55 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.03 Other | | 0.1309 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084381 -2.7613921 -2.7613921 6.1881523 -1.5769828 1.3755138 18.765926 -2.7613921 0 1084400 -2.7615235 -2.7615235 -2.1146557 -4.4139283 -1.6635035 -0.26653523 -2.7615235 0 1084500 -2.7615436 -2.7615436 -0.4595185 0.12382771 -0.63568313 -0.86670009 -2.7615436 0 1084600 -2.7615469 -2.7615469 -0.075192073 0.10932743 -0.026522244 -0.30838141 -2.7615469 0 1084700 -2.7615471 -2.7615471 -0.051925645 -0.059869699 -0.065474032 -0.030433203 -2.7615471 0 1084800 -2.7615472 -2.7615472 0.021877868 -0.020708782 0.05321619 0.033126197 -2.7615472 0 1084900 -2.7615472 -2.7615472 0.0066995194 0.0024985942 0.0010359696 0.016563994 -2.7615472 0 1085000 -2.7615472 -2.7615472 0.00016179301 0.00052420462 -0.00030076342 0.00026193783 -2.7615472 0 1085100 -2.7615472 -2.7615472 1.461748e-05 0.00011695584 -3.7911007e-05 -3.5192393e-05 -2.7615472 0 1085200 -2.7615472 -2.7615472 -2.398333e-06 -5.6195722e-06 8.7376936e-06 -1.031312e-05 -2.7615472 0 1085300 -2.7615472 -2.7615472 -5.3197921e-06 -2.8412654e-06 -5.770237e-07 -1.2541087e-05 -2.7615472 0 1085350 -2.7615472 -2.7615472 3.9377592e-06 6.0924779e-06 -4.0463963e-07 6.1254393e-06 -2.7615472 0 Loop time of 3.03094 on 1 procs for 969 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76139210705 -2.7615471778 -2.7615471778 Force two-norm initial, final = 0.0270942 1.21932e-08 Force max component initial, final = 0.0260366 8.49856e-09 Final line search alpha, max atom move = 1 8.49856e-09 Iterations, force evaluations = 969 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8894 | 2.8894 | 2.8894 | 0.0 | 95.33 Neigh | 0.0029821 | 0.0029821 | 0.0029821 | 0.0 | 0.10 Comm | 0.03714 | 0.03714 | 0.03714 | 0.0 | 1.23 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.1002 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1085350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085350 -2.7600932 -2.7600932 5.2907252 -1.8723757 1.0562484 16.688303 -2.7600932 0 1085400 -2.7602019 -2.7602019 -0.50803242 -0.35298708 -0.57154245 -0.59956773 -2.7602019 0 1085500 -2.7602128 -2.7602128 -0.074983933 -0.1321523 0.071898027 -0.16469753 -2.7602128 0 1085600 -2.7602133 -2.7602133 -0.081587672 -0.14554447 -0.048219742 -0.050998806 -2.7602133 0 1085700 -2.7602134 -2.7602134 -0.02651677 -0.054483217 -0.016222486 -0.0088446072 -2.7602134 0 1085800 -2.7602134 -2.7602134 0.0070243399 -0.0081052761 0.00070234297 0.028475953 -2.7602134 0 1085900 -2.7602134 -2.7602134 -0.0002974113 0.0010214074 0.00026207617 -0.0021757174 -2.7602134 0 1085940 -2.7602134 -2.7602134 0.00060608529 0.00020757968 0.00030531804 0.0013053581 -2.7602134 0 Loop time of 1.78592 on 1 procs for 590 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76009323231 -2.76021341014 -2.76021341014 Force two-norm initial, final = 0.0241331 1.88718e-06 Force max component initial, final = 0.0231649 1.81189e-06 Final line search alpha, max atom move = 1 1.81189e-06 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7172 | 1.7172 | 1.7172 | 0.0 | 96.15 Neigh | 0.0024068 | 0.0024068 | 0.0024068 | 0.0 | 0.13 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 0.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.03 Other | | 0.04967 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1085940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085940 -2.7590035 -2.7590035 4.9757664 -1.1391299 1.2649096 14.80152 -2.7590035 0 1086000 -2.7590936 -2.7590936 0.71624964 -0.24061507 0.58822505 1.8011389 -2.7590936 0 1086100 -2.7590954 -2.7590954 0.1046067 0.15791783 -0.049362013 0.20526427 -2.7590954 0 1086200 -2.7590955 -2.7590955 0.041106492 0.085258787 -0.0013315202 0.039392209 -2.7590955 0 1086300 -2.7590955 -2.7590955 -0.003659376 0.01533714 -0.015649819 -0.010665449 -2.7590955 0 1086400 -2.7590955 -2.7590955 0.0003056979 0.002612965 0.0052213972 -0.0069172685 -2.7590955 0 1086500 -2.7590955 -2.7590955 0.00061191542 -0.0010500815 0.0028678535 1.797426e-05 -2.7590955 0 1086600 -2.7590955 -2.7590955 -0.00046309831 -0.00072291807 -0.00023156035 -0.00043481652 -2.7590955 0 1086650 -2.7590955 -2.7590955 -4.9569019e-07 -8.6115214e-06 -5.369444e-07 7.6613952e-06 -2.7590955 0 Loop time of 3.11728 on 1 procs for 710 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75900353635 -2.75909550741 -2.75909550741 Force two-norm initial, final = 0.0213322 1.2093e-07 Force max component initial, final = 0.0205538 2.58877e-08 Final line search alpha, max atom move = 0.5 1.29439e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9774 | 2.9774 | 2.9774 | 0.0 | 95.51 Neigh | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.05 Comm | 0.035538 | 0.035538 | 0.035538 | 0.0 | 1.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.03 Other | | 0.1018 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086650 -2.7581354 -2.7581354 3.7102267 -1.1943925 0.78359556 11.541477 -2.7581354 0 1086700 -2.7581908 -2.7581908 0.59126886 -0.20451352 0.64952291 1.3287972 -2.7581908 0 1086800 -2.7581936 -2.7581936 -0.027617739 -0.19681009 -0.051158774 0.16511564 -2.7581936 0 1086900 -2.7581938 -2.7581938 -0.022331853 -0.017931931 -0.01325032 -0.035813309 -2.7581938 0 1087000 -2.7581938 -2.7581938 0.005579431 0.01890942 0.0071973877 -0.0093685145 -2.7581938 0 1087100 -2.7581938 -2.7581938 0.0012647869 0.00099440828 0.00043276717 0.0023671851 -2.7581938 0 1087200 -2.7581938 -2.7581938 7.349442e-05 -2.2753368e-05 2.8477546e-05 0.00021475908 -2.7581938 0 1087300 -2.7581938 -2.7581938 2.7711013e-06 -2.5945469e-06 -2.2431939e-06 1.3151045e-05 -2.7581938 0 1087356 -2.7581938 -2.7581938 -7.5669625e-09 1.109038e-07 -2.028986e-07 6.9293912e-08 -2.7581938 0 Loop time of 2.89126 on 1 procs for 706 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75813535777 -2.75819378796 -2.75819378796 Force two-norm initial, final = 0.0166731 1.00073e-08 Force max component initial, final = 0.0160328 2.18651e-09 Final line search alpha, max atom move = 0.5 1.09326e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7945 | 2.7945 | 2.7945 | 0.0 | 96.65 Neigh | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.06 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 0.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.03 Other | | 0.07508 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087356 -2.7574744 -2.7574744 2.451545 -1.2120383 0.322276 8.2443972 -2.7574744 0 1087400 -2.757505 -2.757505 0.5672631 -0.18617024 0.85946317 1.0284964 -2.757505 0 1087500 -2.7575063 -2.7575063 -0.17789691 -0.085102739 -0.30422485 -0.14436313 -2.7575063 0 1087600 -2.7575064 -2.7575064 0.011153853 0.0012430749 0.028392923 0.003825562 -2.7575064 0 1087700 -2.7575064 -2.7575064 -0.0032655729 -0.0051093207 -0.015868349 0.011180951 -2.7575064 0 1087800 -2.7575064 -2.7575064 0.00097224746 -0.006688427 -0.00766767 0.017272839 -2.7575064 0 1087900 -2.7575064 -2.7575064 6.9192793e-05 0.00071106754 0.00033619503 -0.00083968418 -2.7575064 0 1088000 -2.7575064 -2.7575064 -1.6509887e-05 -7.0148317e-05 -2.7698261e-05 4.8316917e-05 -2.7575064 0 1088060 -2.7575064 -2.7575064 -1.5330783e-07 5.4521865e-07 2.7345063e-07 -1.2785928e-06 -2.7575064 0 Loop time of 2.77504 on 1 procs for 704 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75747440542 -2.75750638321 -2.75750638321 Force two-norm initial, final = 0.0119855 2.767e-09 Force max component initial, final = 0.0114559 1.77663e-09 Final line search alpha, max atom move = 0.5 8.88317e-10 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5374 | 2.5374 | 2.5374 | 0.0 | 91.44 Neigh | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.06 Comm | 0.049811 | 0.049811 | 0.049811 | 0.0 | 1.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.03 Other | | 0.1851 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088060 -2.7570224 -2.7570224 1.9147852 -0.65607718 0.38858543 6.0118473 -2.7570224 0 1088100 -2.7570379 -2.7570379 -0.626546 -0.65674716 -0.47023886 -0.75265199 -2.7570379 0 1088200 -2.7570387 -2.7570387 -0.040489686 -0.055458026 -0.051113083 -0.014897949 -2.7570387 0 1088300 -2.7570387 -2.7570387 -0.0014127235 -5.736256e-06 -0.0024202842 -0.00181215 -2.7570387 0 1088400 -2.7570387 -2.7570387 0.00019502697 0.00076081972 0.00042562139 -0.00060136021 -2.7570387 0 1088415 -2.7570387 -2.7570387 -3.804299e-08 -2.4574938e-06 1.5547961e-06 7.885687e-07 -2.7570387 0 Loop time of 1.59549 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75702241357 -2.75703868422 -2.75703868422 Force two-norm initial, final = 0.00868641 7.7767e-08 Force max component initial, final = 0.0083554 1.58937e-08 Final line search alpha, max atom move = 0.5 7.94683e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 96.56 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.05 Comm | 0.0096524 | 0.0096524 | 0.0096524 | 0.0 | 0.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.03 Other | | 0.0439 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1088415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088415 -2.7567742 -2.7567742 1.0512608 -0.35930879 0.20845166 3.3046395 -2.7567742 0 1088500 -2.7567792 -2.7567792 0.0023840123 -0.033719514 0.023049227 0.017822324 -2.7567792 0 1088600 -2.7567792 -2.7567792 -0.00048533218 0.00086060879 -0.0028082194 0.00049161402 -2.7567792 0 1088662 -2.7567792 -2.7567792 0.00044675049 0.0003164717 0.00070392865 0.00031985113 -2.7567792 0 Loop time of 1.09105 on 1 procs for 247 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75677421354 -2.75677920784 -2.75677920784 Force two-norm initial, final = 0.00477382 1.54777e-06 Force max component initial, final = 0.00459358 9.78567e-07 Final line search alpha, max atom move = 1 9.78567e-07 Iterations, force evaluations = 247 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006525 | 0.006525 | 0.006525 | 0.0 | 0.60 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Other | | 0.02107 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088662 -2.7567253 -2.7567253 0.21325713 -0.061423891 0.036258034 0.66493725 -2.7567253 0 1088700 -2.7567254 -2.7567254 -0.034966715 0.008844322 -0.062321199 -0.051423268 -2.7567254 0 1088800 -2.7567255 -2.7567255 -0.021214189 -0.010713131 -0.045136115 -0.0077933216 -2.7567255 0 1088900 -2.7567255 -2.7567255 -0.0011790586 0.003376702 -0.0084303005 0.0015164229 -2.7567255 0 1089000 -2.7567255 -2.7567255 0.00061928016 0.0015362647 -0.00092512843 0.0012467042 -2.7567255 0 1089100 -2.7567255 -2.7567255 -0.0015054297 -0.0016647235 -0.0014274136 -0.001424152 -2.7567255 0 1089200 -2.7567255 -2.7567255 -0.00033589094 -0.00074779146 -0.00055891734 0.00029903598 -2.7567255 0 1089300 -2.7567255 -2.7567255 0.00012516008 -0.00049650283 -0.00027716567 0.0011491488 -2.7567255 0 1089400 -2.7567255 -2.7567255 0.00043948675 0.00015706652 0.00092143279 0.00023996094 -2.7567255 0 1089499 -2.7567255 -2.7567255 -3.534121e-05 -2.6281839e-05 -5.3554479e-05 -2.6187314e-05 -2.7567255 0 Loop time of 3.12155 on 1 procs for 837 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75672525172 -2.7567254563 -2.7567254563 Force two-norm initial, final = 0.000958608 1.07797e-07 Force max component initial, final = 0.00092437 7.44506e-08 Final line search alpha, max atom move = 1 7.44506e-08 Iterations, force evaluations = 837 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9032 | 2.9032 | 2.9032 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 1.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.03 Other | | 0.179 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089499 -2.7568757 -2.7568757 -0.95811565 0.21744096 -0.65367856 -2.4381094 -2.7568757 0 1089500 -2.7568758 -2.7568758 0.36938488 0.72239392 0.37233963 0.013421088 -2.7568758 0 1089600 -2.756878 -2.756878 0.030992319 0.026355879 0.045089529 0.02153155 -2.756878 0 1089700 -2.756878 -2.756878 -0.0071334787 -0.0054051402 -0.0070262521 -0.0089690439 -2.756878 0 1089800 -2.756878 -2.756878 3.1208875e-05 3.3913787e-05 -2.2211922e-06 6.193403e-05 -2.756878 0 1089855 -2.756878 -2.756878 4.1232628e-09 -1.7964156e-08 5.2375943e-08 -2.2041998e-08 -2.756878 0 Loop time of 0.913971 on 1 procs for 356 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75687569675 -2.75687799824 -2.75687799824 Force two-norm initial, final = 0.00359516 2.40285e-09 Force max component initial, final = 0.00338942 7.06128e-10 Final line search alpha, max atom move = 0.5 3.53064e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86207 | 0.86207 | 0.86207 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092409 | 0.0092409 | 0.0092409 | 0.0 | 1.01 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.04 Other | | 0.04224 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089855 -2.7572298 -2.7572298 -1.4061129 0.50639327 -0.30126786 -4.4234641 -2.7572298 0 1089900 -2.7572389 -2.7572389 0.46347816 0.76162954 0.3096741 0.31913085 -2.7572389 0 1090000 -2.7572392 -2.7572392 -0.017043204 -0.033201294 -0.01044962 -0.0074786982 -2.7572392 0 1090100 -2.7572392 -2.7572392 0.00091925781 0.0014078455 0.0013353782 1.4549743e-05 -2.7572392 0 1090200 -2.7572392 -2.7572392 3.9213638e-06 -3.4823313e-06 -8.3858776e-11 1.5246507e-05 -2.7572392 0 1090211 -2.7572392 -2.7572392 -2.8172352e-08 2.4942955e-07 -1.5173868e-07 -1.8220793e-07 -2.7572392 0 Loop time of 1.05186 on 1 procs for 356 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.757229768 -2.75723918154 -2.75723918154 Force two-norm initial, final = 0.00639529 1.23632e-08 Force max component initial, final = 0.00614897 2.19094e-09 Final line search alpha, max atom move = 0.5 1.09547e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095248 | 0.0095248 | 0.0095248 | 0.0 | 0.91 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.04 Other | | 0.03142 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090211 -2.7577874 -2.7577874 -2.1861756 0.7579146 -0.46139979 -6.8550415 -2.7577874 0 1090300 -2.7578105 -2.7578105 -0.053981091 0.024740595 -0.15811615 -0.028567714 -2.7578105 0 1090400 -2.7578105 -2.7578105 0.002583102 0.0005228901 0.00040261145 0.0068238045 -2.7578105 0 1090500 -2.7578105 -2.7578105 2.8417348e-06 -1.8781173e-05 4.6043578e-06 2.270202e-05 -2.7578105 0 1090567 -2.7578105 -2.7578105 1.9074862e-09 6.3574059e-09 -7.093722e-08 7.0302273e-08 -2.7578105 0 Loop time of 1.60512 on 1 procs for 356 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75778742682 -2.75781050314 -2.75781050314 Force two-norm initial, final = 0.00990714 2.89147e-09 Force max component initial, final = 0.00952791 5.95763e-10 Final line search alpha, max atom move = 0.5 2.97882e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5379 | 1.5379 | 1.5379 | 0.0 | 95.81 Neigh | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.07 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 1.37 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Other | | 0.04367 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1090567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090567 -2.7585529 -2.7585529 -2.9455087 0.9780982 -0.61884653 -9.1957778 -2.7585529 0 1090600 -2.7585917 -2.7585917 -0.68935389 -0.16129858 -1.1805907 -0.72617244 -2.7585917 0 1090700 -2.7585947 -2.7585947 0.016499989 0.30634755 -0.25265339 -0.0041941926 -2.7585947 0 1090800 -2.7585953 -2.7585953 0.066491001 0.10238568 0.030301381 0.066785938 -2.7585953 0 1090900 -2.7585953 -2.7585953 0.016343518 0.00070387067 0.031798865 0.01652782 -2.7585953 0 1091000 -2.7585953 -2.7585953 0.0010435153 -0.0086328439 0.041873588 -0.030110198 -2.7585953 0 1091100 -2.7585953 -2.7585953 -0.0018204988 -0.0011272268 -0.0027307225 -0.0016035471 -2.7585953 0 1091200 -2.7585953 -2.7585953 -0.00015568712 0.00020376929 -0.0004490087 -0.00022182196 -2.7585953 0 1091300 -2.7585953 -2.7585953 1.3593166e-05 -2.2651654e-06 1.9986191e-05 2.3058473e-05 -2.7585953 0 1091400 -2.7585953 -2.7585953 1.1949866e-05 -3.1208489e-05 3.202729e-05 3.5030796e-05 -2.7585953 0 1091405 -2.7585953 -2.7585953 -5.8662184e-06 -1.2379354e-05 2.7380684e-05 -3.2599985e-05 -2.7585953 0 Loop time of 3.34785 on 1 procs for 838 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75855293663 -2.75859534877 -2.75859534877 Force two-norm initial, final = 0.013286 6.2662e-08 Force max component initial, final = 0.0127789 4.53028e-08 Final line search alpha, max atom move = 1 4.53028e-08 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1979 | 3.1979 | 3.1979 | 0.0 | 95.52 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.02 Comm | 0.038388 | 0.038388 | 0.038388 | 0.0 | 1.15 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.03 Other | | 0.1096 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091405 -2.7595358 -2.7595358 -3.3303258 1.5970675 -0.68211578 -10.905929 -2.7595358 0 1091500 -2.7595978 -2.7595978 0.28648569 0.17157874 0.45870249 0.22917584 -2.7595978 0 1091600 -2.7595994 -2.7595994 -0.14335375 0.002989476 -0.21032713 -0.2227236 -2.7595994 0 1091700 -2.7595995 -2.7595995 0.018239803 0.0051867409 0.020949428 0.028583239 -2.7595995 0 1091800 -2.7595995 -2.7595995 0.0024911675 -0.00086117521 0.0031766526 0.0051580251 -2.7595995 0 1091900 -2.7595995 -2.7595995 0.0033348307 0.0098521978 -0.00032757315 0.0004798675 -2.7595995 0 1092000 -2.7595995 -2.7595995 0.0012057089 -0.00087466689 0.0036349181 0.00085687548 -2.7595995 0 1092100 -2.7595995 -2.7595995 0.00093741251 0.0015395565 -0.00091049865 0.0021831797 -2.7595995 0 1092174 -2.7595995 -2.7595995 0.00024671306 0.00020647839 0.00029345102 0.00024020977 -2.7595995 0 Loop time of 3.3597 on 1 procs for 769 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75953578389 -2.75959947899 -2.75959947899 Force two-norm initial, final = 0.0158614 6.09376e-07 Force max component initial, final = 0.0151516 4.07585e-07 Final line search alpha, max atom move = 1 4.07585e-07 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1404 | 3.1404 | 3.1404 | 0.0 | 93.47 Neigh | 0.01343 | 0.01343 | 0.01343 | 0.0 | 0.40 Comm | 0.061543 | 0.061543 | 0.061543 | 0.0 | 1.83 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.02 Other | | 0.1434 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092174 -2.7607244 -2.7607244 -4.1791985 1.5905528 -0.7878192 -13.340329 -2.7607244 0 1092200 -2.7608055 -2.7608055 0.66878467 -1.3136033 1.9684695 1.3514878 -2.7608055 0 1092300 -2.760816 -2.760816 -0.30731901 0.035031416 -0.44295761 -0.51403083 -2.760816 0 1092400 -2.7608176 -2.7608176 0.025566857 0.02818137 -0.091456821 0.13997602 -2.7608176 0 1092500 -2.7608177 -2.7608177 0.016858901 0.047378784 0.027481587 -0.024283667 -2.7608177 0 1092600 -2.7608177 -2.7608177 -0.05254582 -0.088863275 -0.034981613 -0.033792571 -2.7608177 0 1092700 -2.7608177 -2.7608177 -0.0017564863 0.0002553385 -0.0037244065 -0.001800391 -2.7608177 0 1092800 -2.7608177 -2.7608177 -0.0016565289 0.0045954479 -0.001480513 -0.0080845216 -2.7608177 0 1092900 -2.7608177 -2.7608177 0.0012249968 0.0013142405 0.0012800673 0.0010806827 -2.7608177 0 1093000 -2.7608177 -2.7608177 5.4054969e-05 8.1780147e-05 9.7994043e-05 -1.7609282e-05 -2.7608177 0 1093100 -2.7608177 -2.7608177 6.9585239e-06 1.3586166e-05 1.2074635e-05 -4.7852301e-06 -2.7608177 0 1093200 -2.7608177 -2.7608177 8.1249826e-08 1.2499693e-07 1.0735232e-07 1.1400226e-08 -2.7608177 0 1093245 -2.7608177 -2.7608177 1.4259045e-09 5.8328024e-11 -3.8822161e-09 8.1016014e-09 -2.7608177 0 Loop time of 3.04209 on 1 procs for 1071 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76072441881 -2.76081774371 -2.76081774371 Force two-norm initial, final = 0.0192954 6.76149e-11 Force max component initial, final = 0.0185282 1.21782e-11 Final line search alpha, max atom move = 0.5 6.08908e-12 Iterations, force evaluations = 1071 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8727 | 2.8727 | 2.8727 | 0.0 | 94.43 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.03 Comm | 0.039907 | 0.039907 | 0.039907 | 0.0 | 1.31 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.04 Other | | 0.1274 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1093245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093245 -2.7621106 -2.7621106 -5.471917 0.57117366 -1.3384545 -15.64847 -2.7621106 0 1093300 -2.7622338 -2.7622338 0.15696004 0.28881043 0.16453117 0.017538531 -2.7622338 0 1093400 -2.7622376 -2.7622376 0.14102578 0.19732631 0.063582013 0.16216902 -2.7622376 0 1093500 -2.7622377 -2.7622377 -0.022711555 -0.043539487 -0.0084741235 -0.016121054 -2.7622377 0 1093600 -2.7622377 -2.7622377 0.0089671062 0.050495051 0.0027384047 -0.026332137 -2.7622377 0 1093700 -2.7622377 -2.7622377 0.0094948269 0.024785479 0.020387569 -0.016688567 -2.7622377 0 1093800 -2.7622377 -2.7622377 -0.00018946858 -0.00011380895 -0.00043975783 -1.4838948e-05 -2.7622377 0 1093861 -2.7622377 -2.7622377 0.00018285858 0.00081097052 0.00025208718 -0.00051448195 -2.7622377 0 Loop time of 1.48785 on 1 procs for 616 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76211055379 -2.7622377289 -2.7622377289 Force two-norm initial, final = 0.0225117 1.38551e-06 Force max component initial, final = 0.0217261 1.12536e-06 Final line search alpha, max atom move = 1 1.12536e-06 Iterations, force evaluations = 616 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 94.85 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.05 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 1.05 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.05942 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1093861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093861 -2.7636722 -2.7636722 -5.3803332 1.2542476 -1.1519672 -16.24328 -2.7636722 0 1093900 -2.7638085 -2.7638085 -0.23674623 -0.58079261 -0.46208748 0.33264141 -2.7638085 0 1094000 -2.7638147 -2.7638147 -0.20931165 -0.32850136 -0.11404637 -0.18538723 -2.7638147 0 1094100 -2.7638155 -2.7638155 0.20811662 0.34037887 0.33332248 -0.049351491 -2.7638155 0 1094200 -2.7638158 -2.7638158 -0.0091844936 0.023021212 -0.083116122 0.03254143 -2.7638158 0 1094300 -2.7638159 -2.7638159 -0.0051232361 0.014839567 -0.011803671 -0.018405605 -2.7638159 0 1094400 -2.7638159 -2.7638159 -0.0032780816 -0.0029441806 -0.0049159789 -0.0019740852 -2.7638159 0 1094500 -2.7638159 -2.7638159 3.9355264e-05 -0.00016522631 0.00052766561 -0.00024437351 -2.7638159 0 1094572 -2.7638159 -2.7638159 5.6538827e-09 9.6389309e-06 -3.1803572e-06 -6.4416121e-06 -2.7638159 0 Loop time of 1.81127 on 1 procs for 711 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7636721511 -2.76381586818 -2.76381586818 Force two-norm initial, final = 0.0234329 1.71303e-08 Force max component initial, final = 0.0225417 1.33692e-08 Final line search alpha, max atom move = 0.5 6.68459e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7337 | 1.7337 | 1.7337 | 0.0 | 95.72 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.04 Comm | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.99 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.04 Other | | 0.05801 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094572 -2.7652975 -2.7652975 -5.6606643 0.62795515 -1.1596976 -16.45025 -2.7652975 0 1094600 -2.7654349 -2.7654349 -0.64436842 -0.70109802 0.2020645 -1.4340718 -2.7654349 0 1094700 -2.7654459 -2.7654459 -0.094817215 0.048341426 0.23690053 -0.5696936 -2.7654459 0 1094800 -2.7654473 -2.7654473 0.02110183 0.073108395 0.032519179 -0.042322084 -2.7654473 0 1094900 -2.7654473 -2.7654473 0.052385336 0.060967646 0.081587906 0.014600457 -2.7654473 0 1095000 -2.7654474 -2.7654474 -0.0077962688 -0.0048599682 -0.0025987971 -0.015930041 -2.7654474 0 1095100 -2.7654474 -2.7654474 -0.0080615424 -0.0061865646 -0.008021291 -0.0099767716 -2.7654474 0 1095200 -2.7654474 -2.7654474 -0.0021273921 -0.0033803289 -0.0030560188 5.4171285e-05 -2.7654474 0 1095300 -2.7654474 -2.7654474 -0.00014276956 -0.0003927956 3.6454526e-05 -7.1967602e-05 -2.7654474 0 1095400 -2.7654474 -2.7654474 -1.9546698e-05 -6.9644376e-06 -3.3632662e-05 -1.8042995e-05 -2.7654474 0 1095401 -2.7654474 -2.7654474 6.8535808e-06 2.4152566e-05 -6.5769096e-06 2.9850854e-06 -2.7654474 0 Loop time of 2.08397 on 1 procs for 829 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76529750631 -2.76544736921 -2.76544736921 Force two-norm initial, final = 0.0236909 3.50618e-08 Force max component initial, final = 0.0228189 3.34844e-08 Final line search alpha, max atom move = 1 3.34844e-08 Iterations, force evaluations = 829 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9927 | 1.9927 | 1.9927 | 0.0 | 95.62 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.04 Comm | 0.020397 | 0.020397 | 0.020397 | 0.0 | 0.98 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.0691 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1095401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095401 -2.7668398 -2.7668398 -5.2690694 0.87780821 -1.5522971 -15.132719 -2.7668398 0 1095500 -2.7669676 -2.7669676 -0.23254046 -0.22968499 -0.4086485 -0.059287903 -2.7669676 0 1095600 -2.7669678 -2.7669678 -0.015081017 -0.012289782 -0.0017011057 -0.031252164 -2.7669678 0 1095700 -2.7669678 -2.7669678 0.0046058375 0.00033887178 0.011832332 0.0016463087 -2.7669678 0 1095800 -2.7669678 -2.7669678 0.00039265177 0.0013470136 -0.00020321828 3.416001e-05 -2.7669678 0 1095900 -2.7669678 -2.7669678 2.9761311e-06 -2.2370801e-05 1.7130245e-05 1.416895e-05 -2.7669678 0 1096000 -2.7669678 -2.7669678 -9.7648523e-07 -9.7236302e-07 -1.1657449e-06 -7.9134783e-07 -2.7669678 0 1096100 -2.7669678 -2.7669678 -4.8029764e-11 2.7476964e-08 -1.0891496e-08 -1.6729558e-08 -2.7669678 0 1096107 -2.7669678 -2.7669678 3.4470049e-10 2.4519656e-10 7.170448e-10 7.1860116e-11 -2.7669678 0 Loop time of 1.91643 on 1 procs for 706 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76683980778 -2.76696782466 -2.76696782466 Force two-norm initial, final = 0.0218776 7.94946e-12 Force max component initial, final = 0.0209819 1.68914e-12 Final line search alpha, max atom move = 0.5 8.44571e-13 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7751 | 1.7751 | 1.7751 | 0.0 | 92.63 Neigh | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.09 Comm | 0.034461 | 0.034461 | 0.034461 | 0.0 | 1.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.04 Other | | 0.1042 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096107 -2.7680944 -2.7680944 -3.8558191 0.55334599 -0.7555396 -11.365264 -2.7680944 0 1096200 -2.7681685 -2.7681685 0.15926807 0.1783557 0.20466951 0.09477898 -2.7681685 0 1096300 -2.7681686 -2.7681686 0.00095819977 -0.024766611 -0.0023978915 0.030039102 -2.7681686 0 1096400 -2.7681686 -2.7681686 -0.011969627 -0.016883016 -0.0029858021 -0.016040063 -2.7681686 0 1096500 -2.7681686 -2.7681686 -0.0056274739 -0.0062073884 -0.0071170608 -0.0035579726 -2.7681686 0 1096600 -2.7681686 -2.7681686 -0.0014260853 -0.0018043208 -0.0015588086 -0.00091512653 -2.7681686 0 1096700 -2.7681686 -2.7681686 -2.693339e-06 -3.1465357e-06 -2.9193203e-06 -2.0141611e-06 -2.7681686 0 1096715 -2.7681686 -2.7681686 -6.5931698e-07 -1.2506823e-06 -1.3364647e-06 6.0919606e-07 -2.7681686 0 Loop time of 1.87246 on 1 procs for 608 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76809436257 -2.76816864389 -2.76816864389 Force two-norm initial, final = 0.0164169 3.27417e-09 Force max component initial, final = 0.0157515 1.85183e-09 Final line search alpha, max atom move = 1 1.85183e-09 Iterations, force evaluations = 608 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7525 | 1.7525 | 1.7525 | 0.0 | 93.59 Neigh | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.05 Comm | 0.031858 | 0.031858 | 0.031858 | 0.0 | 1.70 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.03 Other | | 0.08645 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1096715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096715 -2.7687673 -2.7687673 -2.11385 -0.081886007 -0.17517102 -6.0844931 -2.7687673 0 1096800 -2.7687867 -2.7687867 0.17937216 0.21321105 0.19612218 0.12878324 -2.7687867 0 1096900 -2.7687871 -2.7687871 0.036516484 0.11094213 0.052704677 -0.054097349 -2.7687871 0 1097000 -2.7687872 -2.7687872 -7.8788951e-05 0.0018861233 0.0061938204 -0.0083163105 -2.7687872 0 1097100 -2.7687872 -2.7687872 -0.0022368084 -0.0035700604 -0.0077841197 0.004643755 -2.7687872 0 1097200 -2.7687872 -2.7687872 -0.00042014585 -0.0010044684 0.0006389219 -0.00089489101 -2.7687872 0 1097300 -2.7687872 -2.7687872 0.00030128648 0.00041030203 0.00037357784 0.00011997957 -2.7687872 0 1097308 -2.7687872 -2.7687872 2.5365755e-05 0.000114187 -3.5972933e-06 -3.4492445e-05 -2.7687872 0 Loop time of 1.7765 on 1 procs for 593 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76876727904 -2.76878716559 -2.76878716559 Force two-norm initial, final = 0.00874809 2.11623e-07 Force max component initial, final = 0.00843034 1.5818e-07 Final line search alpha, max atom move = 1 1.5818e-07 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 94.25 Neigh | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.07 Comm | 0.03187 | 0.03187 | 0.03187 | 0.0 | 1.79 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.03 Other | | 0.06851 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097308 -2.768673 -2.768673 0.59343251 -0.16380219 0.58364388 1.3604558 -2.768673 0 1097400 -2.768674 -2.768674 0.011179275 0.022443445 0.01426914 -0.0031747608 -2.768674 0 1097500 -2.768674 -2.768674 -0.0034016393 -0.0058471204 -0.0070341947 0.0026763971 -2.768674 0 1097600 -2.768674 -2.768674 0.00037942008 0.00040992878 0.00073284491 -4.5134346e-06 -2.768674 0 1097663 -2.768674 -2.768674 1.4711511e-07 1.7564754e-06 -9.3464327e-07 -3.8048681e-07 -2.768674 0 Loop time of 1.13926 on 1 procs for 355 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76867302836 -2.76867401523 -2.76867401523 Force two-norm initial, final = 0.00213036 8.77558e-08 Force max component initial, final = 0.0018847 2.42148e-08 Final line search alpha, max atom move = 0.5 1.21074e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089228 | 0.0089228 | 0.0089228 | 0.0 | 0.78 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.03 Other | | 0.05849 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097663 -2.7678497 -2.7678497 2.9485231 -1.0852665 1.2182007 8.712635 -2.7678497 0 1097700 -2.7678848 -2.7678848 0.054021537 0.1307695 0.11100919 -0.079714082 -2.7678848 0 1097800 -2.7678869 -2.7678869 0.015128913 0.040105769 0.055600646 -0.050319676 -2.7678869 0 1097900 -2.7678872 -2.7678872 0.039380269 0.12139308 0.021799669 -0.025051939 -2.7678872 0 1098000 -2.7678872 -2.7678872 0.031086074 0.040251223 0.016404296 0.036602702 -2.7678872 0 1098100 -2.7678872 -2.7678872 -0.00023571377 -0.0011332665 0.0013420424 -0.00091591724 -2.7678872 0 1098200 -2.7678872 -2.7678872 0.00023998652 0.0007028021 0.00061589906 -0.00059874162 -2.7678872 0 1098300 -2.7678872 -2.7678872 6.7345276e-05 0.0001207786 2.9372455e-05 5.1884777e-05 -2.7678872 0 1098369 -2.7678872 -2.7678872 2.3239673e-09 -2.8552322e-08 4.4599575e-09 3.1064267e-08 -2.7678872 0 Loop time of 2.16211 on 1 procs for 706 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76784974008 -2.76788719349 -2.76788719349 Force two-norm initial, final = 0.0127298 5.24107e-09 Force max component initial, final = 0.0120705 1.15044e-09 Final line search alpha, max atom move = 0.5 5.75221e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0471 | 2.0471 | 2.0471 | 0.0 | 94.68 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.07 Comm | 0.018635 | 0.018635 | 0.018635 | 0.0 | 0.86 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.03 Other | | 0.09397 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098369 -2.7665259 -2.7665259 4.8712258 -1.4706628 1.7056729 14.378667 -2.7665259 0 1098400 -2.76661 -2.76661 0.25627951 0.18243182 0.52678249 0.059624217 -2.76661 0 1098500 -2.7666213 -2.7666213 0.26820511 0.02846994 0.14708466 0.62906074 -2.7666213 0 1098600 -2.7666226 -2.7666226 -0.031557325 0.090405544 -0.012338973 -0.17273855 -2.7666226 0 1098700 -2.7666227 -2.7666227 0.028616931 -0.012517066 0.032361905 0.066005954 -2.7666227 0 1098800 -2.7666228 -2.7666228 -0.0015641325 -0.0031973164 -0.0017503286 0.00025524738 -2.7666228 0 1098900 -2.7666228 -2.7666228 7.215626e-05 0.00010642637 6.8731561e-05 4.1310851e-05 -2.7666228 0 1098912 -2.7666228 -2.7666228 -1.9022528e-05 -2.072319e-05 -4.8247453e-05 1.1903059e-05 -2.7666228 0 Loop time of 2.00529 on 1 procs for 543 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76652593897 -2.76662277656 -2.76662277656 Force two-norm initial, final = 0.0209022 7.5138e-08 Force max component initial, final = 0.019924 6.68707e-08 Final line search alpha, max atom move = 1 6.68707e-08 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9081 | 1.9081 | 1.9081 | 0.0 | 95.15 Neigh | 0.0025299 | 0.0025299 | 0.0025299 | 0.0 | 0.13 Comm | 0.020569 | 0.020569 | 0.020569 | 0.0 | 1.03 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.03 Other | | 0.07344 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1098912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098912 -2.7649889 -2.7649889 5.8853548 -1.7235662 1.9189778 17.460653 -2.7649889 0 1099000 -2.7651256 -2.7651256 -0.22694283 0.22039315 -0.4247031 -0.47651856 -2.7651256 0 1099100 -2.7651264 -2.7651264 0.025189619 0.07990129 -0.066130209 0.061797776 -2.7651264 0 1099200 -2.7651264 -2.7651264 -0.003878413 0.015085414 -0.013276249 -0.013444404 -2.7651264 0 1099300 -2.7651264 -2.7651264 0.0018190267 0.0038595231 0.001466749 0.00013080805 -2.7651264 0 1099400 -2.7651264 -2.7651264 0.0008943429 -0.0003011615 0.002384836 0.00059935417 -2.7651264 0 1099500 -2.7651264 -2.7651264 0.0012710001 0.00082971493 0.0017212607 0.0012620245 -2.7651264 0 1099515 -2.7651264 -2.7651264 0.00056940701 0.0010591412 0.00073377484 -8.4694986e-05 -2.7651264 0 Loop time of 1.97206 on 1 procs for 603 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76498890692 -2.76512642399 -2.76512642399 Force two-norm initial, final = 0.0253413 1.82211e-06 Force max component initial, final = 0.0242022 1.46885e-06 Final line search alpha, max atom move = 1 1.46885e-06 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8251 | 1.8251 | 1.8251 | 0.0 | 92.55 Neigh | 0.0024111 | 0.0024111 | 0.0024111 | 0.0 | 0.12 Comm | 0.069633 | 0.069633 | 0.069633 | 0.0 | 3.53 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.03 Other | | 0.07416 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1099515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099515 -2.7634594 -2.7634594 6.2571501 -1.3940125 1.9083718 18.257091 -2.7634594 0 1099600 -2.7636012 -2.7636012 0.35330374 0.11353255 0.00080552991 0.94557313 -2.7636012 0 1099700 -2.7636058 -2.7636058 -0.078750071 0.13372446 0.21840725 -0.58838192 -2.7636058 0 1099800 -2.7636062 -2.7636062 -0.0077985152 -0.0036415728 0.039735141 -0.059489114 -2.7636062 0 1099900 -2.7636063 -2.7636063 0.0089967316 -0.036064864 0.024751274 0.038303784 -2.7636063 0 1100000 -2.7636063 -2.7636063 0.00037205051 -0.00045197655 0.0010059808 0.0005621473 -2.7636063 0 1100100 -2.7636063 -2.7636063 9.0018369e-05 -0.00015535607 9.0404351e-05 0.00033500683 -2.7636063 0 1100159 -2.7636063 -2.7636063 4.252253e-05 3.0253729e-05 4.4203641e-05 5.3110219e-05 -2.7636063 0 Loop time of 2.48613 on 1 procs for 644 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76345939527 -2.76360628761 -2.76360628761 Force two-norm initial, final = 0.0264249 1.37325e-07 Force max component initial, final = 0.0253159 7.36414e-08 Final line search alpha, max atom move = 1 7.36414e-08 Iterations, force evaluations = 644 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3425 | 2.3425 | 2.3425 | 0.0 | 94.22 Neigh | 0.014886 | 0.014886 | 0.014886 | 0.0 | 0.60 Comm | 0.017897 | 0.017897 | 0.017897 | 0.0 | 0.72 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.03 Other | | 0.11 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1100159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100159 -2.7620533 -2.7620533 5.9029461 -1.7834625 2.1624262 17.329875 -2.7620533 0 1100200 -2.7621788 -2.7621788 -0.37034435 0.56372812 0.38424436 -2.0590055 -2.7621788 0 1100300 -2.7621842 -2.7621842 -0.052280337 -0.095721783 -0.097933256 0.036814028 -2.7621842 0 1100400 -2.7621844 -2.7621844 0.0056709436 0.077459068 0.065958438 -0.12640468 -2.7621844 0 1100500 -2.7621844 -2.7621844 0.013196108 0.002412043 0.0014539219 0.035722358 -2.7621844 0 1100600 -2.7621844 -2.7621844 -0.0037068785 0.00096235133 -0.0066522027 -0.0054307841 -2.7621844 0 1100700 -2.7621844 -2.7621844 -0.0020556316 -0.0014089863 -0.004002 -0.00075590854 -2.7621844 0 1100800 -2.7621844 -2.7621844 -0.00098065881 -0.0028009789 0.00037307612 -0.00051407366 -2.7621844 0 1100900 -2.7621844 -2.7621844 -3.6858725e-05 -3.8093089e-05 -6.6527414e-05 -5.9556733e-06 -2.7621844 0 1100931 -2.7621844 -2.7621844 -0.00011436495 -2.8986187e-05 -0.00012667089 -0.00018743777 -2.7621844 0 Loop time of 2.62455 on 1 procs for 772 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76205331656 -2.76218443711 -2.76218443711 Force two-norm initial, final = 0.0251813 3.32632e-07 Force max component initial, final = 0.0240403 2.6001e-07 Final line search alpha, max atom move = 1 2.6001e-07 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4464 | 2.4464 | 2.4464 | 0.0 | 93.21 Neigh | 0.0026982 | 0.0026982 | 0.0026982 | 0.0 | 0.10 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 0.79 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.020959 | 0.020959 | 0.020959 | 0.0 | 0.80 Other | | 0.1335 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1100931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100931 -2.7608331 -2.7608331 5.0461716 -1.7988195 1.6014403 15.335894 -2.7608331 0 1101000 -2.7609332 -2.7609332 -0.089051818 -0.45366296 -0.02569667 0.21220418 -2.7609332 0 1101100 -2.7609346 -2.7609346 -0.045452572 0.094490744 -0.19197423 -0.038874232 -2.7609346 0 1101200 -2.7609352 -2.7609352 -0.031644293 0.053952106 -0.065503861 -0.083381123 -2.7609352 0 1101300 -2.7609355 -2.7609355 0.048514599 0.029553038 0.073995686 0.041995073 -2.7609355 0 1101400 -2.7609356 -2.7609356 0.010463017 0.019479357 0.020668805 -0.0087591118 -2.7609356 0 1101500 -2.7609356 -2.7609356 0.025663591 0.013922287 0.029357469 0.033711017 -2.7609356 0 1101600 -2.7609356 -2.7609356 0.0011502997 0.0024721855 0.0017320675 -0.00075335401 -2.7609356 0 1101700 -2.7609356 -2.7609356 -1.7303241e-05 -0.00017283908 -7.4411502e-05 0.00019534086 -2.7609356 0 1101800 -2.7609356 -2.7609356 -4.0933995e-06 -1.7095273e-05 1.4097211e-05 -9.2821362e-06 -2.7609356 0 1101900 -2.7609356 -2.7609356 -6.0940556e-07 2.5306946e-07 -8.8695007e-07 -1.1943361e-06 -2.7609356 0 1101987 -2.7609356 -2.7609356 -2.8661168e-10 6.9989551e-10 -2.0543818e-09 4.9465126e-10 -2.7609356 0 Loop time of 2.95222 on 1 procs for 1056 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76083306027 -2.76093559725 -2.76093559725 Force two-norm initial, final = 0.0222613 3.95206e-12 Force max component initial, final = 0.021283 2.85194e-12 Final line search alpha, max atom move = 0.5 1.42597e-12 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7953 | 2.7953 | 2.7953 | 0.0 | 94.69 Neigh | 0.015577 | 0.015577 | 0.015577 | 0.0 | 0.53 Comm | 0.028659 | 0.028659 | 0.028659 | 0.0 | 0.97 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.04 Other | | 0.1114 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101987 -2.7598228 -2.7598228 4.9201827 -1.1414278 1.9851482 13.916828 -2.7598228 0 1102000 -2.7598863 -2.7598863 3.6352403 5.028276 3.2460418 2.6314032 -2.7598863 0 1102100 -2.7599002 -2.7599002 -0.39330278 -0.30183087 -0.041261171 -0.8368163 -2.7599002 0 1102200 -2.759902 -2.759902 0.14935113 0.06809123 0.19760944 0.18235272 -2.759902 0 1102300 -2.7599021 -2.7599021 -0.056893684 -0.076801501 -0.03938508 -0.054494472 -2.7599021 0 1102400 -2.7599021 -2.7599021 0.00055351117 0.00096343447 -0.0066190019 0.0073161009 -2.7599021 0 1102500 -2.7599021 -2.7599021 -0.0053849384 -0.0043536254 -0.0047213149 -0.0070798748 -2.7599021 0 1102600 -2.7599021 -2.7599021 -0.0014017079 -0.0017303336 -0.0019369082 -0.00053788189 -2.7599021 0 1102700 -2.7599021 -2.7599021 0.00070400662 0.00029637824 0.00097753146 0.00083811018 -2.7599021 0 1102777 -2.7599021 -2.7599021 -9.5437673e-05 -0.00012629631 -5.3157326e-05 -0.00010685938 -2.7599021 0 Loop time of 2.05958 on 1 procs for 790 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7598228043 -2.75990207685 -2.75990207685 Force two-norm initial, final = 0.0201519 2.89432e-07 Force max component initial, final = 0.0193206 1.75408e-07 Final line search alpha, max atom move = 1 1.75408e-07 Iterations, force evaluations = 790 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9266 | 1.9266 | 1.9266 | 0.0 | 93.54 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.09 Comm | 0.021108 | 0.021108 | 0.021108 | 0.0 | 1.02 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.04 Other | | 0.1091 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102777 -2.7590472 -2.7590472 3.2881837 -1.1721324 0.90812797 10.128556 -2.7590472 0 1102800 -2.7590876 -2.7590876 -0.58307048 -1.9044653 -0.87714281 1.0323967 -2.7590876 0 1102900 -2.7590927 -2.7590927 -0.32316042 -0.23607762 -0.16989834 -0.56350529 -2.7590927 0 1103000 -2.7590928 -2.7590928 0.00076838229 0.010640305 0.0034441883 -0.011779347 -2.7590928 0 1103100 -2.7590928 -2.7590928 0.012791268 0.020671027 0.015943019 0.0017597565 -2.7590928 0 1103200 -2.7590928 -2.7590928 0.002324051 0.0041303202 -0.00037161277 0.0032134456 -2.7590928 0 1103300 -2.7590928 -2.7590928 8.4825499e-05 0.00030977725 2.8624377e-05 -8.3925133e-05 -2.7590928 0 1103400 -2.7590928 -2.7590928 2.6682533e-06 6.6288001e-06 1.101491e-05 -9.6389505e-06 -2.7590928 0 1103483 -2.7590928 -2.7590928 1.9548238e-09 2.5036519e-07 -2.7419454e-07 2.9693819e-08 -2.7590928 0 Loop time of 1.5942 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75904716948 -2.75909283613 -2.75909283613 Force two-norm initial, final = 0.0146755 2.09755e-09 Force max component initial, final = 0.0140665 4.54958e-10 Final line search alpha, max atom move = 0.5 2.27479e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 95.16 Neigh | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.10 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 1.12 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.05681 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103483 -2.7584755 -2.7584755 2.0376118 -1.1332248 0.37418353 6.8718768 -2.7584755 0 1103500 -2.7584957 -2.7584957 -0.010217753 -0.090026577 -0.10054811 0.15992143 -2.7584957 0 1103600 -2.7584982 -2.7584982 -0.0061554815 -0.00071126862 -0.057291951 0.039536775 -2.7584982 0 1103700 -2.7584983 -2.7584983 -0.010374704 -0.013651554 -0.012930884 -0.0045416739 -2.7584983 0 1103800 -2.7584983 -2.7584983 0.0095963974 0.013533301 -0.003155196 0.018411087 -2.7584983 0 1103900 -2.7584983 -2.7584983 -0.00090973516 -0.00072572986 -0.00051539958 -0.0014880761 -2.7584983 0 1104000 -2.7584983 -2.7584983 -0.00099321212 -0.00049932707 0.00070694268 -0.003187252 -2.7584983 0 1104100 -2.7584983 -2.7584983 -5.6370297e-05 0.00025026881 -2.2886731e-05 -0.00039649297 -2.7584983 0 1104200 -2.7584983 -2.7584983 1.07377e-06 -5.2338829e-06 1.6896206e-05 -8.4410129e-06 -2.7584983 0 1104300 -2.7584983 -2.7584983 2.3293425e-07 -7.8578938e-07 6.1343018e-07 8.7116195e-07 -2.7584983 0 1104400 -2.7584983 -2.7584983 -5.7497826e-07 -9.1159251e-07 2.5110252e-07 -1.0644448e-06 -2.7584983 0 1104500 -2.7584983 -2.7584983 1.7712014e-08 1.3677859e-09 2.4110439e-08 2.7657816e-08 -2.7584983 0 1104600 -2.7584983 -2.7584983 -1.3058324e-08 -1.6018152e-08 -2.6884977e-09 -2.0468324e-08 -2.7584983 0 1104608 -2.7584983 -2.7584983 1.5248336e-09 -6.888836e-09 1.0810701e-08 6.5263557e-10 -2.7584983 0 Loop time of 2.71162 on 1 procs for 1125 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75847547827 -2.75849828324 -2.75849828324 Force two-norm initial, final = 0.0100297 1.79786e-11 Force max component initial, final = 0.00954602 1.50199e-11 Final line search alpha, max atom move = 1 1.50199e-11 Iterations, force evaluations = 1125 2241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5281 | 2.5281 | 2.5281 | 0.0 | 93.23 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.03 Comm | 0.028807 | 0.028807 | 0.028807 | 0.0 | 1.06 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.04 Other | | 0.1525 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1104608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104608 -2.7581167 -2.7581167 1.5010511 -0.54966628 0.39571292 4.6571065 -2.7581167 0 1104700 -2.7581266 -2.7581266 0.040157787 0.093916104 -0.032691045 0.059248302 -2.7581266 0 1104800 -2.7581266 -2.7581266 0.00097376445 0.0015836446 0.0039707379 -0.0026330891 -2.7581266 0 1104900 -2.7581266 -2.7581266 -0.0055546525 -0.013966804 -0.0014250667 -0.0012720865 -2.7581266 0 1104978 -2.7581266 -2.7581266 7.0541752e-05 0.00015595626 0.00023786573 -0.00018219674 -2.7581266 0 Loop time of 0.948095 on 1 procs for 370 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75811669195 -2.7581266127 -2.7581266127 Force two-norm initial, final = 0.00674607 5.13983e-07 Force max component initial, final = 0.00647046 3.30521e-07 Final line search alpha, max atom move = 1 3.30521e-07 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90768 | 0.90768 | 0.90768 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095093 | 0.0095093 | 0.0095093 | 0.0 | 1.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.04 Other | | 0.03049 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104978 -2.7579654 -2.7579654 0.6360661 -0.22564824 0.16206689 1.9717796 -2.7579654 0 1105000 -2.7579671 -2.7579671 0.087387434 -0.083452745 0.040572594 0.30504245 -2.7579671 0 1105100 -2.7579673 -2.7579673 0.0062444331 0.015149732 0.0026713124 0.00091225472 -2.7579673 0 1105200 -2.7579673 -2.7579673 -0.0010196504 -0.0014064243 0.00026885535 -0.0019213823 -2.7579673 0 1105300 -2.7579673 -2.7579673 -2.745828e-05 -2.0915365e-05 -9.2752956e-05 3.1293481e-05 -2.7579673 0 1105332 -2.7579673 -2.7579673 9.4735892e-06 -2.6081079e-05 0.00011856628 -6.4064432e-05 -2.7579673 0 Loop time of 1.54302 on 1 procs for 354 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75796544781 -2.75796725646 -2.75796725646 Force two-norm initial, final = 0.00285445 2.05067e-07 Force max component initial, final = 0.00273987 1.64761e-07 Final line search alpha, max atom move = 0.5 8.23804e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030402 | 0.030402 | 0.030402 | 0.0 | 1.97 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.03 Other | | 0.06438 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105332 -2.7580189 -2.7580189 -0.20658293 0.092684659 -0.063079512 -0.64935395 -2.7580189 0 1105400 -2.7580191 -2.7580191 0.012877239 0.015610456 0.017275241 0.0057460196 -2.7580191 0 1105500 -2.7580191 -2.7580191 -0.00039997568 -0.00087002289 -0.0015763932 0.0012464891 -2.7580191 0 1105600 -2.7580191 -2.7580191 -0.0017364246 0.00012161109 9.7310237e-05 -0.0054281951 -2.7580191 0 1105700 -2.7580191 -2.7580191 -9.138543e-07 -1.4686521e-05 -7.0902732e-05 8.284769e-05 -2.7580191 0 1105710 -2.7580191 -2.7580191 -1.3795408e-05 -1.1228324e-05 -1.7027586e-05 -1.3130313e-05 -2.7580191 0 Loop time of 1.67369 on 1 procs for 378 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75801886146 -2.75801906025 -2.75801906025 Force two-norm initial, final = 0.000944099 3.97401e-08 Force max component initial, final = 0.000902351 2.36614e-08 Final line search alpha, max atom move = 0.5 1.18307e-08 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010005 | 0.010005 | 0.010005 | 0.0 | 0.60 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.03 Other | | 0.07181 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1105710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105710 -2.7582774 -2.7582774 -1.0272243 0.39898131 -0.28187135 -3.1987829 -2.7582774 0 1105800 -2.7582824 -2.7582824 -0.0012066011 -0.0017791205 -0.0040231887 0.002182506 -2.7582824 0 1105900 -2.7582824 -2.7582824 -0.00054354206 -0.00051065023 -1.4489616e-05 -0.0011054863 -2.7582824 0 1105947 -2.7582824 -2.7582824 -4.2742011e-05 -8.1586661e-05 -0.00010242988 5.5790514e-05 -2.7582824 0 Loop time of 1.07108 on 1 procs for 237 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75827743937 -2.75828236504 -2.75828236504 Force two-norm initial, final = 0.00463763 1.98775e-07 Force max component initial, final = 0.004445 1.42324e-07 Final line search alpha, max atom move = 1 1.42324e-07 Iterations, force evaluations = 237 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064683 | 0.0064683 | 0.0064683 | 0.0 | 0.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Other | | 0.06115 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1105947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105947 -2.758743 -2.758743 -1.8259471 0.68674447 -0.49654694 -5.6680388 -2.758743 0 1106000 -2.7587584 -2.7587584 -0.057061834 -0.068376918 -0.1006523 -0.0021562781 -2.7587584 0 1106100 -2.7587588 -2.7587588 -0.034692793 -0.037068135 -0.052132103 -0.014878142 -2.7587588 0 1106200 -2.7587588 -2.7587588 -0.0015105097 -0.002040171 -0.00075281407 -0.0017385441 -2.7587588 0 1106300 -2.7587588 -2.7587588 2.8560523e-06 -0.00017428471 -5.5972192e-05 0.00023882506 -2.7587588 0 1106302 -2.7587588 -2.7587588 -4.8273805e-08 4.0797523e-06 8.5265861e-07 -5.0772323e-06 -2.7587588 0 Loop time of 1.54001 on 1 procs for 355 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75874301849 -2.75875879568 -2.75875879568 Force two-norm initial, final = 0.0082145 6.65136e-08 Force max component initial, final = 0.00787557 1.2737e-08 Final line search alpha, max atom move = 0.5 6.36851e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4678 | 1.4678 | 1.4678 | 0.0 | 95.31 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.05 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 1.65 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.03 Other | | 0.04548 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106302 -2.7594177 -2.7594177 -2.5992217 0.94983242 -0.7083727 -8.0391249 -2.7594177 0 1106400 -2.7594512 -2.7594512 0.0645621 0.12912763 0.0097753959 0.054783271 -2.7594512 0 1106500 -2.7594512 -2.7594512 -0.018262865 -0.023153198 -0.0059492887 -0.025686108 -2.7594512 0 1106600 -2.7594512 -2.7594512 9.0090455e-05 -0.0057755669 0.0023175477 0.0037282906 -2.7594512 0 1106660 -2.7594512 -2.7594512 2.5126287e-07 1.3730168e-07 2.2716336e-06 -1.6551466e-06 -2.7594512 0 Loop time of 1.51026 on 1 procs for 358 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75941771404 -2.75945124335 -2.75945124335 Force two-norm initial, final = 0.0116486 2.61708e-07 Force max component initial, final = 0.0111684 6.24775e-08 Final line search alpha, max atom move = 0.5 3.12387e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 96.28 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Comm | 0.025088 | 0.025088 | 0.025088 | 0.0 | 1.66 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.03 Other | | 0.02979 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106660 -2.7603104 -2.7603104 -2.9981377 1.6265709 -0.8243722 -9.7966118 -2.7603104 0 1106700 -2.7603583 -2.7603583 0.19161785 0.2293806 0.38304692 -0.037573977 -2.7603583 0 1106800 -2.7603618 -2.7603618 0.054446779 0.047695728 0.022778464 0.092866144 -2.7603618 0 1106900 -2.7603619 -2.7603619 0.0028248187 0.010192137 -0.0049358803 0.0032181994 -2.7603619 0 1107000 -2.7603619 -2.7603619 -0.0014330922 0.0092065958 -0.0038937316 -0.0096121408 -2.7603619 0 1107100 -2.7603619 -2.7603619 0.0027975837 0.0027782872 0.0031279738 0.0024864902 -2.7603619 0 1107200 -2.7603619 -2.7603619 -4.0833672e-05 -1.2372507e-05 -5.165124e-05 -5.8477268e-05 -2.7603619 0 1107300 -2.7603619 -2.7603619 1.882513e-06 1.2820049e-06 2.7522075e-06 1.6133266e-06 -2.7603619 0 1107364 -2.7603619 -2.7603619 3.4659251e-09 -1.9309918e-08 3.9282243e-08 -9.5745496e-09 -2.7603619 0 Loop time of 2.74591 on 1 procs for 704 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76031035703 -2.76036186124 -2.76036186124 Force two-norm initial, final = 0.0143147 1.44077e-10 Force max component initial, final = 0.0136067 5.45474e-11 Final line search alpha, max atom move = 0.5 2.72737e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5723 | 2.5723 | 2.5723 | 0.0 | 93.68 Neigh | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.04 Comm | 0.034363 | 0.034363 | 0.034363 | 0.0 | 1.25 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.03 Other | | 0.1372 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107364 -2.7614104 -2.7614104 -3.8585302 1.6784099 -0.99202376 -12.261977 -2.7614104 0 1107400 -2.7614817 -2.7614817 0.68410455 0.6505475 0.89908534 0.5026808 -2.7614817 0 1107500 -2.7614889 -2.7614889 -0.070557676 -0.078918473 -0.058875478 -0.073879078 -2.7614889 0 1107600 -2.761489 -2.761489 0.0030111777 0.0015786626 0.014253814 -0.006798944 -2.761489 0 1107700 -2.761489 -2.761489 0.00025749718 -0.00013465521 0.00036134467 0.00054580207 -2.761489 0 1107741 -2.761489 -2.761489 0.00010964203 -1.3689519e-05 0.00033996489 2.6507296e-06 -2.761489 0 Loop time of 1.59416 on 1 procs for 377 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7614104497 -2.76148897489 -2.76148897489 Force two-norm initial, final = 0.0177998 5.13992e-07 Force max component initial, final = 0.0170264 4.71923e-07 Final line search alpha, max atom move = 1 4.71923e-07 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 95.78 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.05 Comm | 0.009685 | 0.009685 | 0.009685 | 0.0 | 0.61 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.03 Other | | 0.0563 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107741 -2.7627083 -2.7627083 -4.8005944 1.2700416 -1.6019727 -14.069852 -2.7627083 0 1107800 -2.7628114 -2.7628114 -0.46393527 -0.43458685 -0.48253887 -0.47468008 -2.7628114 0 1107900 -2.7628144 -2.7628144 0.023124223 0.010513796 -0.032041275 0.090900148 -2.7628144 0 1108000 -2.7628145 -2.7628145 -0.0067394534 -0.0080315857 0.069057267 -0.081244042 -2.7628145 0 1108100 -2.7628145 -2.7628145 3.1208231e-05 -0.00025249559 0.00062200939 -0.00027588911 -2.7628145 0 1108200 -2.7628145 -2.7628145 -4.0922375e-05 -7.6804795e-05 0.00028108228 -0.00032704461 -2.7628145 0 1108292 -2.7628145 -2.7628145 2.6690929e-05 0.00018103067 -0.00024573976 0.00014478188 -2.7628145 0 Loop time of 1.68723 on 1 procs for 551 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76270833474 -2.76281451993 -2.76281451993 Force two-norm initial, final = 0.0203909 5.35707e-07 Force max component initial, final = 0.0195304 3.40987e-07 Final line search alpha, max atom move = 1 3.40987e-07 Iterations, force evaluations = 551 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 93.74 Neigh | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Comm | 0.026638 | 0.026638 | 0.026638 | 0.0 | 1.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.03 Other | | 0.07747 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1108292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108292 -2.7641692 -2.7641692 -5.2277689 1.4934195 -1.9340875 -15.242639 -2.7641692 0 1108300 -2.7642552 -2.7642552 0.73935392 1.5217414 2.0790026 -1.3826822 -2.7642552 0 1108400 -2.7642915 -2.7642915 0.25383077 0.64229777 0.15551857 -0.036324013 -2.7642915 0 1108500 -2.7642946 -2.7642946 -0.074682445 -0.021155735 -0.16840801 -0.034483586 -2.7642946 0 1108600 -2.7642951 -2.7642951 0.13207964 0.174907 0.052706431 0.16862549 -2.7642951 0 1108700 -2.7642952 -2.7642952 -0.023554527 -0.037729299 -0.039390264 0.0064559813 -2.7642952 0 1108800 -2.7642952 -2.7642952 0.00018755851 0.0003201984 0.00029912897 -5.665185e-05 -2.7642952 0 1108847 -2.7642952 -2.7642952 1.4835951e-05 -7.4575294e-05 -7.3041264e-05 0.00019212441 -2.7642952 0 Loop time of 2.38031 on 1 procs for 555 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76416918993 -2.7642952252 -2.7642952252 Force two-norm initial, final = 0.0221409 3.12444e-07 Force max component initial, final = 0.0211495 2.66586e-07 Final line search alpha, max atom move = 1 2.66586e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2787 | 2.2787 | 2.2787 | 0.0 | 95.73 Neigh | 0.014602 | 0.014602 | 0.014602 | 0.0 | 0.61 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 1.65 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.03 Other | | 0.04713 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108847 -2.7656911 -2.7656911 -5.3161192 1.0331706 -1.593268 -15.38826 -2.7656911 0 1108900 -2.7658183 -2.7658183 -1.777101 -0.76953698 -3.1666205 -1.3951456 -2.7658183 0 1109000 -2.7658215 -2.7658215 -0.0067166219 -0.043281323 0.0012569227 0.021874534 -2.7658215 0 1109100 -2.7658215 -2.7658215 0.020440872 0.019142511 0.014408514 0.027771591 -2.7658215 0 1109200 -2.7658215 -2.7658215 0.00024493665 0.0033511019 0.00032447298 -0.0029407649 -2.7658215 0 1109300 -2.7658215 -2.7658215 -2.4130272e-05 2.057874e-05 -2.0136112e-05 -7.2833443e-05 -2.7658215 0 1109400 -2.7658215 -2.7658215 -2.1179339e-05 -2.9918147e-05 -1.1347015e-05 -2.2272856e-05 -2.7658215 0 1109500 -2.7658215 -2.7658215 -3.1234802e-09 -1.5723723e-08 -2.1740903e-08 2.8094186e-08 -2.7658215 0 1109558 -2.7658215 -2.7658215 5.4244669e-10 5.4851492e-10 4.8922005e-10 5.8960511e-10 -2.7658215 0 Loop time of 2.49901 on 1 procs for 711 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76569107211 -2.76582154521 -2.76582154521 Force two-norm initial, final = 0.0222538 1.68617e-12 Force max component initial, final = 0.0213426 8.17788e-13 Final line search alpha, max atom move = 0.5 4.08894e-13 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3636 | 2.3636 | 2.3636 | 0.0 | 94.58 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.03 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 1.15 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.03 Other | | 0.105 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1109558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109558 -2.7671193 -2.7671193 -4.7221119 1.3595694 -1.5410726 -13.984833 -2.7671193 0 1109600 -2.7672198 -2.7672198 0.83695319 0.23967762 1.6776837 0.59349826 -2.7672198 0 1109700 -2.7672275 -2.7672275 -0.18092671 -0.29847719 -0.03046502 -0.21383792 -2.7672275 0 1109800 -2.767228 -2.767228 0.066907069 0.0049609634 0.12133334 0.0744269 -2.767228 0 1109900 -2.7672281 -2.7672281 -0.068880376 -0.12510762 -0.047003058 -0.034530454 -2.7672281 0 1110000 -2.7672281 -2.7672281 0.0025724325 0.002375125 0.0029503351 0.0023918372 -2.7672281 0 1110100 -2.7672281 -2.7672281 0.00019418088 0.00021674135 0.00042271857 -5.6917285e-05 -2.7672281 0 1110154 -2.7672281 -2.7672281 0.00030555946 0.00028152886 0.00037494288 0.00026020663 -2.7672281 0 Loop time of 1.4773 on 1 procs for 596 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76711929007 -2.76722811581 -2.76722811581 Force two-norm initial, final = 0.0202919 9.28888e-07 Force max component initial, final = 0.0193881 5.19662e-07 Final line search alpha, max atom move = 1 5.19662e-07 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 94.61 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 1.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.04 Other | | 0.06285 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1110154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110154 -2.7682323 -2.7682323 -3.6013922 1.2038994 -1.394496 -10.61358 -2.7682323 0 1110200 -2.7682905 -2.7682905 -0.5103648 -0.76761714 0.63361715 -1.3970944 -2.7682905 0 1110300 -2.7682942 -2.7682942 -0.26462434 -0.47639791 0.31208679 -0.6295619 -2.7682942 0 1110400 -2.7682946 -2.7682946 0.009496996 -0.0090982976 0.010992892 0.026596393 -2.7682946 0 1110500 -2.7682946 -2.7682946 0.025722355 0.02863661 0.028812343 0.019718113 -2.7682946 0 1110600 -2.7682946 -2.7682946 -0.0066181667 0.0062699669 -0.027066018 0.0009415506 -2.7682946 0 1110700 -2.7682946 -2.7682946 -0.00066657485 0.00057997754 -0.0011630696 -0.0014166325 -2.7682946 0 1110800 -2.7682946 -2.7682946 0.00020734448 0.00053490852 5.1691348e-05 3.5433571e-05 -2.7682946 0 1110840 -2.7682946 -2.7682946 -1.4431437e-05 -1.5581722e-05 -1.9254152e-05 -8.4584381e-06 -2.7682946 0 Loop time of 2.4588 on 1 procs for 686 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76823229119 -2.76829460175 -2.76829460175 Force two-norm initial, final = 0.0154648 3.89494e-08 Force max component initial, final = 0.0147091 2.66788e-08 Final line search alpha, max atom move = 1 2.66788e-08 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3548 | 2.3548 | 2.3548 | 0.0 | 95.77 Neigh | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.04 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.73 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.03 Other | | 0.08429 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1110840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110840 -2.7687768 -2.7687768 -1.8557448 0.31003047 -0.88098355 -4.9962812 -2.7687768 0 1110900 -2.76879 -2.76879 0.011427491 -0.082538326 -0.017522506 0.1343433 -2.76879 0 1111000 -2.7687902 -2.7687902 -0.010476513 -0.0042312807 -0.016401999 -0.01079626 -2.7687902 0 1111100 -2.7687902 -2.7687902 -0.0001854795 0.00068994198 -0.00053275886 -0.00071362161 -2.7687902 0 1111178 -2.7687902 -2.7687902 -3.7519653e-05 -8.0450733e-05 1.9505602e-05 -5.1613828e-05 -2.7687902 0 Loop time of 1.16323 on 1 procs for 338 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76877682988 -2.76879018754 -2.76879018754 Force two-norm initial, final = 0.00729534 1.53967e-07 Force max component initial, final = 0.0069224 1.11444e-07 Final line search alpha, max atom move = 1 1.11444e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092456 | 0.0092456 | 0.0092456 | 0.0 | 0.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.03 Other | | 0.04042 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111178 -2.7685553 -2.7685553 0.87517397 0.26733321 -0.16095939 2.5191481 -2.7685553 0 1111200 -2.7685583 -2.7685583 -0.10352411 -0.06094021 -0.11154327 -0.13808884 -2.7685583 0 1111300 -2.7685586 -2.7685586 -0.0063458509 0.0011412566 0.0034029486 -0.023581758 -2.7685586 0 1111400 -2.7685586 -2.7685586 -1.2877118e-05 -1.1489806e-05 2.859028e-06 -3.0000575e-05 -2.7685586 0 1111450 -2.7685586 -2.7685586 7.0961011e-06 -6.3530218e-06 5.5550133e-06 2.2086312e-05 -2.7685586 0 Loop time of 0.875868 on 1 procs for 272 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76855526938 -2.76855855507 -2.76855855507 Force two-norm initial, final = 0.00364986 3.3367e-08 Force max component initial, final = 0.00348987 3.05965e-08 Final line search alpha, max atom move = 1 3.05965e-08 Iterations, force evaluations = 272 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83882 | 0.83882 | 0.83882 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 1.68 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.03 Other | | 0.02196 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1111450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111450 -2.7675984 -2.7675984 3.6239953 0.17136974 0.58823142 10.112385 -2.7675984 0 1111500 -2.7676459 -2.7676459 -0.16357383 -0.39055981 -1.0331379 0.93297622 -2.7676459 0 1111600 -2.7676481 -2.7676481 -0.007257215 0.00065364064 0.19243427 -0.21485956 -2.7676481 0 1111700 -2.7676482 -2.7676482 0.0016232019 0.0014974224 -0.014229578 0.017601761 -2.7676482 0 1111800 -2.7676482 -2.7676482 0.00018041424 0.00058697809 0.0024349851 -0.0024807205 -2.7676482 0 1111851 -2.7676482 -2.7676482 -4.9514466e-06 -8.5702911e-06 -2.6474621e-05 2.0190572e-05 -2.7676482 0 Loop time of 1.20221 on 1 procs for 401 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76759841566 -2.76764818696 -2.76764818696 Force two-norm initial, final = 0.0145646 1.37359e-07 Force max component initial, final = 0.0140099 3.66858e-08 Final line search alpha, max atom move = 0.5 1.83429e-08 Iterations, force evaluations = 401 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1348 | 1.1348 | 1.1348 | 0.0 | 94.39 Neigh | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.16 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 0.88 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.04 Other | | 0.05445 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111851 -2.7661551 -2.7661551 5.3704293 -0.77903217 1.0823657 15.807954 -2.7661551 0 1111900 -2.7662663 -2.7662663 -0.16054932 -0.0076187615 0.94912469 -1.4231539 -2.7662663 0 1112000 -2.7662704 -2.7662704 0.081953465 0.29741024 0.21282785 -0.2643777 -2.7662704 0 1112100 -2.7662707 -2.7662707 -0.048614549 -0.013496714 -0.082415608 -0.049931324 -2.7662707 0 1112200 -2.7662708 -2.7662708 -0.00054116504 -0.0038942708 -0.0017051461 0.0039759218 -2.7662708 0 1112300 -2.7662708 -2.7662708 0.0047807211 0.00070252214 0.0015696349 0.012070006 -2.7662708 0 1112400 -2.7662708 -2.7662708 -0.00011729598 -8.8987901e-05 -0.00024068625 -2.2213794e-05 -2.7662708 0 1112500 -2.7662708 -2.7662708 4.1345713e-06 7.5016589e-06 2.9543619e-05 -2.4641563e-05 -2.7662708 0 1112555 -2.7662708 -2.7662708 4.0679726e-07 -5.1773212e-06 3.4645223e-06 2.9331907e-06 -2.7662708 0 Loop time of 3.118 on 1 procs for 704 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76615505465 -2.76627075842 -2.76627075842 Force two-norm initial, final = 0.0227963 1.1266e-08 Force max component initial, final = 0.0219057 7.17784e-09 Final line search alpha, max atom move = 1 7.17784e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9226 | 2.9226 | 2.9226 | 0.0 | 93.73 Neigh | 0.0029509 | 0.0029509 | 0.0029509 | 0.0 | 0.09 Comm | 0.064222 | 0.064222 | 0.064222 | 0.0 | 2.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.1273 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1112555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112555 -2.7645084 -2.7645084 6.5568118 -1.1636676 1.8142877 19.019815 -2.7645084 0 1112600 -2.7646619 -2.7646619 0.16474884 0.2837224 -0.14104944 0.35157356 -2.7646619 0 1112700 -2.7646694 -2.7646694 0.01273132 -0.012080483 -0.01952404 0.069798482 -2.7646694 0 1112800 -2.7646697 -2.7646697 0.012575991 0.062492133 0.0031773598 -0.027941521 -2.7646697 0 1112900 -2.7646697 -2.7646697 0.0086080707 -0.016196073 -0.0092934062 0.051313692 -2.7646697 0 1113000 -2.7646697 -2.7646697 7.2209946e-05 0.00042548508 0.00048609154 -0.00069494677 -2.7646697 0 1113100 -2.7646697 -2.7646697 -2.576673e-05 9.2191006e-05 6.0756398e-05 -0.0002302476 -2.7646697 0 1113200 -2.7646697 -2.7646697 -2.8849503e-07 2.3612362e-07 -6.7862458e-08 -1.0337462e-06 -2.7646697 0 1113262 -2.7646697 -2.7646697 7.7257131e-10 -1.5647238e-09 1.6660633e-09 2.2163744e-09 -2.7646697 0 Loop time of 2.48112 on 1 procs for 707 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76450839431 -2.76466968157 -2.76466968157 Force two-norm initial, final = 0.0274888 4.9181e-11 Force max component initial, final = 0.0263656 9.71849e-12 Final line search alpha, max atom move = 0.5 4.85924e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.315 | 2.315 | 2.315 | 0.0 | 93.30 Neigh | 0.020174 | 0.020174 | 0.020174 | 0.0 | 0.81 Comm | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.03 Other | | 0.1271 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1113262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113262 -2.7628773 -2.7628773 6.7358395 -1.0057723 1.4516047 19.761686 -2.7628773 0 1113300 -2.7630352 -2.7630352 0.37122822 -0.14733516 -0.43147536 1.6924952 -2.7630352 0 1113400 -2.7630466 -2.7630466 -0.099387198 0.17308676 0.11282535 -0.5840737 -2.7630466 0 1113500 -2.7630473 -2.7630473 -0.082815234 -0.070231695 -0.080994892 -0.097219114 -2.7630473 0 1113600 -2.7630473 -2.7630473 -0.0082120008 -0.02306249 -0.029753218 0.028179706 -2.7630473 0 1113700 -2.7630474 -2.7630474 0.0017303131 0.0029067226 -0.00016031197 0.0024445286 -2.7630474 0 1113800 -2.7630474 -2.7630474 -0.00035437302 -0.00028646953 -0.00039375733 -0.00038289221 -2.7630474 0 1113850 -2.7630474 -2.7630474 1.1094745e-06 7.6106334e-06 -6.8793263e-06 2.5971164e-06 -2.7630474 0 Loop time of 1.54505 on 1 procs for 588 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76287731292 -2.76304736811 -2.76304736811 Force two-norm initial, final = 0.0284847 2.6726e-08 Force max component initial, final = 0.0274058 1.05604e-08 Final line search alpha, max atom move = 1 1.05604e-08 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 95.71 Neigh | 0.0026531 | 0.0026531 | 0.0026531 | 0.0 | 0.17 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.04 Other | | 0.04785 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1113850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113850 -2.7638736 -2.7638736 -3.0729211 -0.66307628 0.55462539 -9.1103124 -2.7638736 0 1113900 -2.7639158 -2.7639158 0.036081196 0.057320831 0.039890339 0.011032419 -2.7639158 0 1114000 -2.7639165 -2.7639165 -0.024536722 -0.025543089 -0.034097955 -0.013969121 -2.7639165 0 1114100 -2.7639165 -2.7639165 0.0073549556 0.0066631076 -0.002713886 0.018115645 -2.7639165 0 1114200 -2.7639165 -2.7639165 0.0021250074 0.0066621124 0.0063383135 -0.0066254038 -2.7639165 0 1114300 -2.7639165 -2.7639165 -0.0024459802 -0.0044653661 -0.00076420011 -0.0021083745 -2.7639165 0 1114400 -2.7639165 -2.7639165 -0.00058887564 -0.0013503251 -0.00043811283 2.1811018e-05 -2.7639165 0 1114500 -2.7639165 -2.7639165 -2.3372421e-05 -2.1780783e-05 -4.3253687e-05 -5.082794e-06 -2.7639165 0 1114532 -2.7639165 -2.7639165 -2.6358557e-07 3.7603246e-08 -3.8131455e-06 2.9847855e-06 -2.7639165 0 Loop time of 2.34404 on 1 procs for 682 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76387362629 -2.7639164815 -2.7639164815 Force two-norm initial, final = 0.0131307 7.60617e-09 Force max component initial, final = 0.0126401 5.28911e-09 Final line search alpha, max atom move = 1 5.28911e-09 Iterations, force evaluations = 682 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2216 | 2.2216 | 2.2216 | 0.0 | 94.78 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.03 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 0.98 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.09781 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114532 -2.7622776 -2.7622776 6.0304223 -1.7544937 1.6678682 18.177892 -2.7622776 0 1114600 -2.7624188 -2.7624188 -0.24446526 -0.47614575 -0.64804752 0.39079749 -2.7624188 0 1114700 -2.7624216 -2.7624216 0.11046955 0.077143438 0.13177742 0.12248779 -2.7624216 0 1114800 -2.7624216 -2.7624216 -0.0085986686 0.012008647 -0.00055809373 -0.037246559 -2.7624216 0 1114900 -2.7624217 -2.7624217 0.0016059425 0.0039225628 0.0014684124 -0.00057314764 -2.7624217 0 1115000 -2.7624217 -2.7624217 0.0013720994 0.0017403604 0.0022293542 0.00014658366 -2.7624217 0 1115100 -2.7624217 -2.7624217 1.9091887e-05 2.3029866e-05 1.2558339e-05 2.1687456e-05 -2.7624217 0 1115127 -2.7624217 -2.7624217 -1.7217311e-05 -2.0916787e-05 -1.4773835e-05 -1.596131e-05 -2.7624217 0 Loop time of 2.67738 on 1 procs for 595 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76227764755 -2.76242165909 -2.76242165909 Force two-norm initial, final = 0.0263144 4.23812e-08 Force max component initial, final = 0.0252148 2.90291e-08 Final line search alpha, max atom move = 1 2.90291e-08 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5759 | 2.5759 | 2.5759 | 0.0 | 96.21 Neigh | 0.0037353 | 0.0037353 | 0.0037353 | 0.0 | 0.14 Comm | 0.016648 | 0.016648 | 0.016648 | 0.0 | 0.62 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.02 Other | | 0.08032 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1115127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115127 -2.7609598 -2.7609598 5.4403444 -1.8087636 1.6005917 16.529205 -2.7609598 0 1115200 -2.761077 -2.761077 0.042305991 -0.12384898 -0.36830897 0.61907592 -2.761077 0 1115300 -2.7610783 -2.7610783 0.035942298 0.08559711 -0.0067967254 0.029026508 -2.7610783 0 1115400 -2.7610783 -2.7610783 -0.034993529 -0.01957579 -0.00024283532 -0.085161963 -2.7610783 0 1115500 -2.7610783 -2.7610783 -1.4281434e-05 4.8799349e-05 0.0001498344 -0.00024147805 -2.7610783 0 1115590 -2.7610783 -2.7610783 2.6956665e-05 4.0094377e-05 3.5176898e-05 5.5987214e-06 -2.7610783 0 Loop time of 2.04367 on 1 procs for 463 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76095978701 -2.76107833652 -2.76107833652 Force two-norm initial, final = 0.0239588 7.55357e-08 Force max component initial, final = 0.0229375 5.5665e-08 Final line search alpha, max atom move = 1 5.5665e-08 Iterations, force evaluations = 463 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9131 | 1.9131 | 1.9131 | 0.0 | 93.61 Neigh | 0.015711 | 0.015711 | 0.015711 | 0.0 | 0.77 Comm | 0.032623 | 0.032623 | 0.032623 | 0.0 | 1.60 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.03 Other | | 0.08163 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1115590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115590 -2.7598528 -2.7598528 4.9876317 -1.4947983 1.7414249 14.716268 -2.7598528 0 1115600 -2.7599252 -2.7599252 2.8591019 2.7586406 3.0958195 2.7228455 -2.7599252 0 1115700 -2.7599442 -2.7599442 0.45722161 -0.12959654 0.8482434 0.65301796 -2.7599442 0 1115800 -2.7599457 -2.7599457 0.01396984 0.081990343 -0.072060393 0.031979571 -2.7599457 0 1115900 -2.7599458 -2.7599458 -0.039254788 -0.030748262 -0.023939525 -0.063076576 -2.7599458 0 1116000 -2.7599458 -2.7599458 0.050948041 0.043744413 0.055444298 0.053655411 -2.7599458 0 1116100 -2.7599458 -2.7599458 -0.0025284898 0.0028419366 -0.0068890635 -0.0035383426 -2.7599458 0 1116200 -2.7599458 -2.7599458 -0.00010235033 7.7314767e-05 -0.00039187569 7.5099168e-06 -2.7599458 0 1116296 -2.7599458 -2.7599458 -3.0184813e-08 -5.6160147e-08 4.8088903e-07 -5.1528332e-07 -2.7599458 0 Loop time of 2.45999 on 1 procs for 706 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75985277637 -2.75994580334 -2.75994580334 Force two-norm initial, final = 0.0213201 3.88437e-08 Force max component initial, final = 0.0204296 9.93944e-09 Final line search alpha, max atom move = 0.5 4.96972e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3554 | 2.3554 | 2.3554 | 0.0 | 95.75 Neigh | 0.00172 | 0.00172 | 0.00172 | 0.0 | 0.07 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 0.74 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.08377 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116296 -2.7589776 -2.7589776 3.7196474 -1.2708051 0.94883333 11.480914 -2.7589776 0 1116300 -2.7589931 -2.7589931 -7.5816813 -12.680198 -13.963031 3.8981851 -2.7589931 0 1116400 -2.7590352 -2.7590352 -0.33458853 -0.36769489 -0.47967193 -0.15639877 -2.7590352 0 1116500 -2.7590357 -2.7590357 -0.1879191 -0.23313057 -0.17598448 -0.15464225 -2.7590357 0 1116600 -2.7590358 -2.7590358 -0.058303698 -0.047970631 -0.060441519 -0.066498944 -2.7590358 0 1116700 -2.7590358 -2.7590358 0.00581372 -0.00035898753 0.011975056 0.0058250918 -2.7590358 0 1116800 -2.7590358 -2.7590358 0.0039828401 0.0052034607 0.002884241 0.0038608186 -2.7590358 0 1116900 -2.7590358 -2.7590358 0.00048889264 0.00059373497 0.00036722049 0.00050572247 -2.7590358 0 1116980 -2.7590358 -2.7590358 -5.828406e-05 -0.00015519487 1.9132746e-05 -3.8790054e-05 -2.7590358 0 Loop time of 2.92662 on 1 procs for 684 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75897764978 -2.75903584939 -2.75903584939 Force two-norm initial, final = 0.0166173 2.26402e-07 Force max component initial, final = 0.0159444 2.156e-07 Final line search alpha, max atom move = 1 2.156e-07 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7573 | 2.7573 | 2.7573 | 0.0 | 94.21 Neigh | 0.02976 | 0.02976 | 0.02976 | 0.0 | 1.02 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.61 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.03 Other | | 0.1208 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116980 -2.7583058 -2.7583058 2.8247707 -0.99075112 0.71245626 8.7526068 -2.7583058 0 1117000 -2.7583363 -2.7583363 0.4084546 0.715003 0.36608084 0.14427997 -2.7583363 0 1117100 -2.7583397 -2.7583397 -0.025391432 -0.17889798 0.042348232 0.060375456 -2.7583397 0 1117200 -2.75834 -2.75834 -0.038257927 -0.045143988 -0.033972006 -0.035657786 -2.75834 0 1117300 -2.75834 -2.75834 -0.017658189 0.015405788 -0.023624632 -0.044755723 -2.75834 0 1117400 -2.75834 -2.75834 0.0077466136 0.01075993 0.0076788315 0.004801079 -2.75834 0 1117500 -2.75834 -2.75834 3.0273674e-06 -5.1103379e-05 -5.9937966e-05 0.00012012345 -2.75834 0 1117600 -2.75834 -2.75834 -9.6903186e-07 -9.1085364e-07 -6.1434026e-07 -1.3819017e-06 -2.75834 0 1117686 -2.75834 -2.75834 3.3011594e-11 -1.4204183e-09 3.5094862e-10 1.1685044e-09 -2.75834 0 Loop time of 2.24699 on 1 procs for 706 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75830582274 -2.75834000892 -2.75834000892 Force two-norm initial, final = 0.0126678 5.35707e-11 Force max component initial, final = 0.0121588 1.4206e-11 Final line search alpha, max atom move = 0.5 7.10302e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1348 | 2.1348 | 2.1348 | 0.0 | 95.01 Neigh | 0.002243 | 0.002243 | 0.002243 | 0.0 | 0.10 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 0.87 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.03 Other | | 0.08958 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117686 -2.7578489 -2.7578489 1.5706554 -0.95393669 0.20075727 5.4651456 -2.7578489 0 1117700 -2.757861 -2.757861 0.98297858 0.85069391 1.827099 0.27114281 -2.757861 0 1117800 -2.7578637 -2.7578637 0.0036367537 -0.0022665797 0.020457474 -0.0072806332 -2.7578637 0 1117900 -2.7578637 -2.7578637 0.00026358499 0.00075989902 0.00019236273 -0.00016150678 -2.7578637 0 1118000 -2.7578637 -2.7578637 3.5321757e-05 -5.8984189e-06 7.5812052e-06 0.00010428248 -2.7578637 0 1118042 -2.7578637 -2.7578637 -1.4382366e-08 -4.6961667e-08 5.2779639e-09 -1.463394e-09 -2.7578637 0 Loop time of 1.59786 on 1 procs for 356 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75784892083 -2.75786370147 -2.75786370147 Force two-norm initial, final = 0.00798934 1.10732e-09 Force max component initial, final = 0.00759369 3.20496e-10 Final line search alpha, max atom move = 0.5 1.60248e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4952 | 1.4952 | 1.4952 | 0.0 | 93.58 Neigh | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 1.62 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Other | | 0.07543 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1118042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118042 -2.7575969 -2.7575969 1.0548143 -0.3754931 0.25211547 3.2878205 -2.7575969 0 1118100 -2.7576017 -2.7576017 -0.015664907 -0.21789376 -0.1595989 0.33049794 -2.7576017 0 1118200 -2.7576018 -2.7576018 0.0086786596 -0.0081562975 -0.015813444 0.05000572 -2.7576018 0 1118300 -2.7576018 -2.7576018 0.0053939247 -0.00072410254 0.0017333342 0.015172542 -2.7576018 0 1118400 -2.7576018 -2.7576018 -0.00040853372 -0.00019974579 -0.0011465588 0.0001207034 -2.7576018 0 1118500 -2.7576018 -2.7576018 4.3709569e-06 -4.0163133e-06 -8.6836596e-07 1.799755e-05 -2.7576018 0 1118600 -2.7576018 -2.7576018 6.8967172e-07 1.7200086e-06 -3.2196278e-06 3.5686344e-06 -2.7576018 0 1118612 -2.7576018 -2.7576018 3.1476786e-06 2.1369284e-06 1.1932943e-05 -4.6268354e-06 -2.7576018 0 Loop time of 1.49806 on 1 procs for 570 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75759685454 -2.75760182557 -2.75760182557 Force two-norm initial, final = 0.00475716 1.84299e-08 Force max component initial, final = 0.00456895 1.65841e-08 Final line search alpha, max atom move = 1 1.65841e-08 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4221 | 1.4221 | 1.4221 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 0.95 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.04 Other | | 0.06098 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118612 -2.7575494 -2.7575494 0.20620312 -0.06190464 0.042500572 0.63801344 -2.7575494 0 1118700 -2.7575496 -2.7575496 0.048375953 0.025571497 0.039855262 0.079701099 -2.7575496 0 1118800 -2.7575496 -2.7575496 0.022700442 0.027702988 0.022127025 0.018271314 -2.7575496 0 1118900 -2.7575496 -2.7575496 0.00093162363 0.0025105326 -7.8210899e-05 0.00036254917 -2.7575496 0 1119000 -2.7575496 -2.7575496 0.0015759817 0.0028011498 -0.0016700474 0.0035968427 -2.7575496 0 1119100 -2.7575496 -2.7575496 4.092894e-05 0.00015007737 -2.8319177e-05 1.0286269e-06 -2.7575496 0 1119200 -2.7575496 -2.7575496 1.2170607e-06 3.0077033e-06 7.6373085e-07 -1.2025213e-07 -2.7575496 0 1119269 -2.7575496 -2.7575496 -1.0927305e-06 1.0739088e-06 -2.942365e-06 -1.4097353e-06 -2.7575496 0 Loop time of 1.95432 on 1 procs for 657 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75754939804 -2.75754958878 -2.75754958878 Force two-norm initial, final = 0.000921031 4.92181e-09 Force max component initial, final = 0.000886698 4.08931e-09 Final line search alpha, max atom move = 1 4.08931e-09 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8677 | 1.8677 | 1.8677 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 0.84 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.03 Other | | 0.06931 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119269 -2.7577047 -2.7577047 -0.6199543 0.24302603 -0.16017958 -1.9427094 -2.7577047 0 1119300 -2.7577064 -2.7577064 -0.26168417 -0.085637417 -0.39947941 -0.2999357 -2.7577064 0 1119400 -2.7577065 -2.7577065 -0.0031931309 -0.049032507 -0.014151734 0.053604848 -2.7577065 0 1119500 -2.7577065 -2.7577065 0.00049204491 0.0019640361 0.0024293732 -0.0029172746 -2.7577065 0 1119600 -2.7577065 -2.7577065 3.0476057e-05 -5.1234865e-05 -0.00024357707 0.00038624011 -2.7577065 0 1119625 -2.7577065 -2.7577065 -1.0568957e-06 -8.8060165e-06 8.1333225e-06 -2.497993e-06 -2.7577065 0 Loop time of 1.63953 on 1 procs for 356 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7577047211 -2.75770651657 -2.75770651657 Force two-norm initial, final = 0.00281519 1.17685e-07 Force max component initial, final = 0.00269999 1.98533e-08 Final line search alpha, max atom move = 0.5 9.92664e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098133 | 0.0098133 | 0.0098133 | 0.0 | 0.60 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.03221 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119625 -2.7580642 -2.7580642 -1.4251497 0.53243232 -0.35807701 -4.4498044 -2.7580642 0 1119700 -2.7580737 -2.7580737 -0.14252263 -0.15926671 -0.17107487 -0.097226317 -2.7580737 0 1119800 -2.7580738 -2.7580738 0.01500793 0.01808921 0.01197625 0.014958331 -2.7580738 0 1119900 -2.7580738 -2.7580738 -0.0018814404 -0.0016223075 -0.0018803438 -0.0021416697 -2.7580738 0 1120000 -2.7580738 -2.7580738 -0.00032014842 0.00064373349 0.0010907966 -0.0026949754 -2.7580738 0 1120100 -2.7580738 -2.7580738 0.00033161932 0.00019672169 -0.0011039385 0.0019020748 -2.7580738 0 1120200 -2.7580738 -2.7580738 0.00018236847 0.00013530579 0.00046304952 -5.1249889e-05 -2.7580738 0 1120300 -2.7580738 -2.7580738 6.4614371e-05 0.00010125497 1.1177581e-05 8.1410562e-05 -2.7580738 0 1120334 -2.7580738 -2.7580738 1.3135767e-06 -1.3453107e-06 6.0702681e-07 4.6790139e-06 -2.7580738 0 Loop time of 2.54336 on 1 procs for 709 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75806422745 -2.7580738325 -2.7580738325 Force two-norm initial, final = 0.00644366 6.90876e-09 Force max component initial, final = 0.00618403 6.50258e-09 Final line search alpha, max atom move = 1 6.50258e-09 Iterations, force evaluations = 709 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3851 | 2.3851 | 2.3851 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 0.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.03 Other | | 0.1388 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120334 -2.7586305 -2.7586305 -2.5635446 0.79448366 -1.0860004 -7.3991172 -2.7586305 0 1120400 -2.758655 -2.758655 -0.53912856 -0.39366757 -0.91526132 -0.30845678 -2.758655 0 1120500 -2.7586559 -2.7586559 0.0038202018 -0.026858218 0.02922494 0.0090938843 -2.7586559 0 1120600 -2.7586559 -2.7586559 -0.00024345731 0.02489496 -0.0053803897 -0.020244942 -2.7586559 0 1120700 -2.7586559 -2.7586559 0.0010690265 0.0052162011 -0.0010629761 -0.00094614541 -2.7586559 0 1120800 -2.7586559 -2.7586559 0.00052377011 0.0021800215 -0.00035559365 -0.00025311747 -2.7586559 0 1120853 -2.7586559 -2.7586559 1.182241e-05 -3.8295038e-06 1.9887815e-05 1.9408918e-05 -2.7586559 0 Loop time of 1.52636 on 1 procs for 519 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75863050947 -2.75865586918 -2.75865586918 Force two-norm initial, final = 0.0107432 3.1126e-07 Force max component initial, final = 0.0102815 6.04083e-08 Final line search alpha, max atom move = 0.5 3.02041e-08 Iterations, force evaluations = 519 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 93.35 Neigh | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.06 Comm | 0.013778 | 0.013778 | 0.013778 | 0.0 | 0.90 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.04 Other | | 0.08616 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120853 -2.7594116 -2.7594116 -2.9769747 1.0430833 -0.75157385 -9.2224336 -2.7594116 0 1120900 -2.7594514 -2.7594514 -0.34574472 -0.35548496 -0.82551042 0.14376121 -2.7594514 0 1121000 -2.7594541 -2.7594541 -0.12703153 -0.0066336002 -0.037344432 -0.33711655 -2.7594541 0 1121100 -2.7594544 -2.7594544 0.0099700768 -0.073255013 -0.0044235644 0.10758881 -2.7594544 0 1121200 -2.7594544 -2.7594544 0.0021241805 0.043167923 -0.013112499 -0.023682883 -2.7594544 0 1121300 -2.7594544 -2.7594544 -0.001782234 -0.0066399236 0.0033133402 -0.0020201185 -2.7594544 0 1121400 -2.7594544 -2.7594544 -0.0035743975 -0.0039049545 -0.0027801582 -0.0040380799 -2.7594544 0 1121500 -2.7594544 -2.7594544 -0.0042354959 -0.0048089899 -0.0046047163 -0.0032927815 -2.7594544 0 1121600 -2.7594544 -2.7594544 -1.7829346e-05 3.0661133e-08 1.543127e-05 -6.8949968e-05 -2.7594544 0 1121616 -2.7594544 -2.7594544 4.1586944e-06 4.0515386e-05 3.5545862e-06 -3.1593889e-05 -2.7594544 0 Loop time of 2.02284 on 1 procs for 763 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.759411563 -2.75945442109 -2.75945442109 Force two-norm initial, final = 0.0133486 1.00946e-07 Force max component initial, final = 0.0128124 5.62706e-08 Final line search alpha, max atom move = 0.5 2.81353e-08 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 94.04 Neigh | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 1.79 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.08259 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121616 -2.760408 -2.760408 -3.3530746 1.6807901 -0.84506613 -10.894948 -2.760408 0 1121700 -2.7604708 -2.7604708 0.079530788 0.22962215 -0.02863137 0.037601583 -2.7604708 0 1121800 -2.7604718 -2.7604718 -0.016828209 0.0041847305 -0.03999738 -0.014671979 -2.7604718 0 1121900 -2.7604719 -2.7604719 0.0062215124 0.0044076217 -0.011700943 0.025957858 -2.7604719 0 1122000 -2.7604719 -2.7604719 -0.00077840593 -0.00094091411 -0.0010205937 -0.00037370995 -2.7604719 0 1122100 -2.7604719 -2.7604719 -0.00092428659 -0.00075061103 -0.0011079936 -0.00091425517 -2.7604719 0 1122200 -2.7604719 -2.7604719 -2.6926339e-05 -1.5306052e-05 7.6743821e-05 -0.00014221679 -2.7604719 0 1122300 -2.7604719 -2.7604719 3.9311363e-06 5.5465474e-06 7.2314577e-06 -9.8459607e-07 -2.7604719 0 1122322 -2.7604719 -2.7604719 1.3271665e-09 -2.1085231e-07 5.0877635e-07 -2.9394254e-07 -2.7604719 0 Loop time of 2.57616 on 1 procs for 706 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76040799648 -2.76047185753 -2.76047185753 Force two-norm initial, final = 0.0158801 6.46786e-09 Force max component initial, final = 0.0151322 1.61779e-09 Final line search alpha, max atom move = 0.5 8.08894e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4257 | 2.4257 | 2.4257 | 0.0 | 94.16 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.03 Comm | 0.044091 | 0.044091 | 0.044091 | 0.0 | 1.71 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.03 Other | | 0.1047 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122322 -2.7616059 -2.7616059 -4.355291 1.4948344 -1.2523793 -13.308328 -2.7616059 0 1122400 -2.7616953 -2.7616953 -0.40093492 0.24545896 -1.1508312 -0.29743247 -2.7616953 0 1122500 -2.7616989 -2.7616989 -0.074037861 -0.28496798 -0.26665558 0.32950998 -2.7616989 0 1122600 -2.7616992 -2.7616992 -0.040490496 -0.097551776 0.0022146944 -0.026134407 -2.7616992 0 1122700 -2.7616992 -2.7616992 -0.0065544816 -0.0043185349 -0.015785241 0.00044033116 -2.7616992 0 1122800 -2.7616992 -2.7616992 0.0046386136 0.0067949432 0.0050276755 0.0020932223 -2.7616992 0 1122900 -2.7616992 -2.7616992 -0.00084004808 -0.0015325182 -0.00060549443 -0.0003821316 -2.7616992 0 1123000 -2.7616992 -2.7616992 0.00084601982 0.00060110229 0.0015227741 0.00041418304 -2.7616992 0 1123043 -2.7616992 -2.7616992 -2.9878382e-06 -8.7863797e-06 -5.1874737e-06 5.0103389e-06 -2.7616992 0 Loop time of 3.25385 on 1 procs for 721 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7616059154 -2.7616992128 -2.7616992128 Force two-norm initial, final = 0.0192858 7.88499e-08 Force max component initial, final = 0.0184788 1.78313e-08 Final line search alpha, max atom move = 0.5 8.91565e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0734 | 3.0734 | 3.0734 | 0.0 | 94.45 Neigh | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.04 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 1.25 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.02 Other | | 0.1376 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1123043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123043 -2.7629948 -2.7629948 -5.2510846 0.89055169 -1.3131578 -15.330648 -2.7629948 0 1123100 -2.7631122 -2.7631122 -0.43560698 -0.55627653 -0.53213152 -0.21841288 -2.7631122 0 1123200 -2.763117 -2.763117 -0.11881619 -0.026489042 -0.21426895 -0.11569058 -2.763117 0 1123300 -2.7631171 -2.7631171 -0.049556283 -0.075538632 -0.023371058 -0.049759159 -2.7631171 0 1123400 -2.7631172 -2.7631172 7.7352773e-06 -0.0020733792 -0.0023274251 0.0044240101 -2.7631172 0 1123500 -2.7631172 -2.7631172 0.0011738935 0.0015710987 0.0014656779 0.0004849037 -2.7631172 0 1123600 -2.7631172 -2.7631172 1.5941769e-06 -6.7944231e-06 -6.0239e-06 1.7600854e-05 -2.7631172 0 1123700 -2.7631172 -2.7631172 -1.1997332e-06 -1.2261427e-06 -1.1373065e-06 -1.2357505e-06 -2.7631172 0 1123749 -2.7631172 -2.7631172 3.5026027e-10 -5.1787486e-09 6.1295184e-09 1.0001101e-10 -2.7631172 0 Loop time of 2.80289 on 1 procs for 706 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7629947668 -2.76311716517 -2.76311716517 Force two-norm initial, final = 0.022078 4.85665e-11 Force max component initial, final = 0.021279 1.18221e-11 Final line search alpha, max atom move = 0.5 5.91104e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6155 | 2.6155 | 2.6155 | 0.0 | 93.31 Neigh | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.03 Comm | 0.034058 | 0.034058 | 0.034058 | 0.0 | 1.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 Other | | 0.1517 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1123749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123749 -2.7645203 -2.7645203 -5.2255783 1.4311582 -1.4126752 -15.695218 -2.7645203 0 1123800 -2.7646496 -2.7646496 -0.4350314 -0.57222553 -0.80786913 0.075000445 -2.7646496 0 1123900 -2.7646553 -2.7646553 -0.0006252406 0.26630077 -0.091877941 -0.17629855 -2.7646553 0 1124000 -2.7646558 -2.7646558 0.015558536 0.11575229 -0.08811575 0.019039071 -2.7646558 0 1124100 -2.764656 -2.764656 -0.010595388 -0.020162983 -0.012602292 0.00097911226 -2.764656 0 1124200 -2.764656 -2.764656 -0.0018283441 -0.0038868064 -0.0037285742 0.0021303484 -2.764656 0 1124253 -2.764656 -2.764656 7.0460421e-05 -8.3889152e-06 -0.00051070018 0.00073047036 -2.764656 0 Loop time of 1.26463 on 1 procs for 504 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76452030965 -2.76465600733 -2.76465600733 Force two-norm initial, final = 0.0227035 1.55782e-06 Force max component initial, final = 0.0217757 1.01349e-06 Final line search alpha, max atom move = 1 1.01349e-06 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 95.76 Neigh | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.13 Comm | 0.012379 | 0.012379 | 0.012379 | 0.0 | 0.98 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.04 Other | | 0.0391 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124253 -2.7660683 -2.7660683 -5.1804644 1.3104688 -1.442574 -15.409288 -2.7660683 0 1124300 -2.766194 -2.766194 -0.22110433 -3.3363091 0.74974652 1.9232496 -2.766194 0 1124400 -2.7661998 -2.7661998 0.043540303 0.0067867828 0.067298612 0.056535513 -2.7661998 0 1124500 -2.7661999 -2.7661999 -0.00069680697 0.0018484383 0.00095067035 -0.0048895296 -2.7661999 0 1124600 -2.7661999 -2.7661999 0.00018442032 0.00035223915 0.00012199421 7.9027615e-05 -2.7661999 0 1124608 -2.7661999 -2.7661999 1.2596541e-07 -6.1086816e-07 1.1749307e-07 8.712713e-07 -2.7661999 0 Loop time of 0.992608 on 1 procs for 355 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76606828434 -2.76619987092 -2.76619987092 Force two-norm initial, final = 0.0222944 8.01239e-08 Force max component initial, final = 0.0213695 1.85097e-08 Final line search alpha, max atom move = 0.5 9.25484e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9372 | 0.9372 | 0.9372 | 0.0 | 94.42 Neigh | 0.002408 | 0.002408 | 0.002408 | 0.0 | 0.24 Comm | 0.0096605 | 0.0096605 | 0.0096605 | 0.0 | 0.97 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.04 Other | | 0.04291 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124608 -2.7674486 -2.7674486 -4.1835224 1.6696636 -1.2965668 -12.923664 -2.7674486 0 1124700 -2.7675461 -2.7675461 -0.32598628 0.65094621 -0.94946137 -0.67944369 -2.7675461 0 1124800 -2.7675504 -2.7675504 -0.093881879 -0.28169974 0.22036083 -0.22030673 -2.7675504 0 1124900 -2.7675509 -2.7675509 0.048137172 -0.037703379 0.055021664 0.12709323 -2.7675509 0 1125000 -2.7675509 -2.7675509 -0.014606592 -0.066088555 -0.015433122 0.037701901 -2.7675509 0 1125100 -2.767551 -2.767551 0.00063329148 9.8730644e-05 0.00066746394 0.0011336799 -2.767551 0 1125127 -2.767551 -2.767551 8.3788279e-07 7.1692587e-06 -3.8329344e-05 3.3673734e-05 -2.767551 0 Loop time of 1.4116 on 1 procs for 519 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76744864094 -2.76755096284 -2.76755096284 Force two-norm initial, final = 0.0188349 1.02837e-07 Force max component initial, final = 0.0179152 5.31178e-08 Final line search alpha, max atom move = 1 5.31178e-08 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 95.94 Neigh | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.11 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 0.93 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.04 Other | | 0.042 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125127 -2.7684434 -2.7684434 -2.995174 0.90551601 -1.0095294 -8.8815085 -2.7684434 0 1125200 -2.7684863 -2.7684863 0.18247314 -0.10935717 0.12691849 0.52985811 -2.7684863 0 1125300 -2.7684886 -2.7684886 0.011742063 0.02996334 0.15161221 -0.14634936 -2.7684886 0 1125400 -2.7684888 -2.7684888 0.022106594 -0.02107207 -0.035810298 0.12320215 -2.7684888 0 1125500 -2.7684888 -2.7684888 0.010649781 0.0079407732 0.0026074872 0.021401082 -2.7684888 0 1125600 -2.7684888 -2.7684888 0.0021212947 0.0059604478 -0.0059804054 0.0063838417 -2.7684888 0 1125700 -2.7684888 -2.7684888 0.00065564417 0.0019242999 -0.0014190697 0.0014617024 -2.7684888 0 1125800 -2.7684888 -2.7684888 1.6455101e-05 1.677309e-05 -2.8368349e-05 6.096056e-05 -2.7684888 0 1125833 -2.7684888 -2.7684888 2.9276714e-08 3.7871665e-07 -5.3288708e-07 2.4200057e-07 -2.7684888 0 Loop time of 2.09293 on 1 procs for 706 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76844336634 -2.76848884951 -2.76848884951 Force two-norm initial, final = 0.0129366 3.53329e-08 Force max component initial, final = 0.0123074 8.39014e-09 Final line search alpha, max atom move = 0.5 4.19507e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9708 | 1.9708 | 1.9708 | 0.0 | 94.17 Neigh | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.04 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 0.86 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.016966 | 0.016966 | 0.016966 | 0.0 | 0.81 Other | | 0.08623 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1125833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125833 -2.7687763 -2.7687763 -0.98491909 0.30427849 -0.39762455 -2.8614112 -2.7687763 0 1125900 -2.7687806 -2.7687806 -0.035209391 -0.009374122 -0.032946278 -0.063307773 -2.7687806 0 1126000 -2.7687807 -2.7687807 -0.010453211 -0.012921402 -0.019789034 0.0013508041 -2.7687807 0 1126100 -2.7687807 -2.7687807 0.00036422573 -0.00083617274 0.00086417809 0.0010646718 -2.7687807 0 1126186 -2.7687807 -2.7687807 9.0753102e-06 3.5898768e-05 -3.3018437e-05 2.43456e-05 -2.7687807 0 Loop time of 0.928345 on 1 procs for 353 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76877634229 -2.76878065765 -2.76878065765 Force two-norm initial, final = 0.00416933 1.19351e-07 Force max component initial, final = 0.0039643 4.97301e-08 Final line search alpha, max atom move = 0.5 2.48651e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87165 | 0.87165 | 0.87165 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096333 | 0.0096333 | 0.0096333 | 0.0 | 1.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.04 Other | | 0.04663 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1126186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126186 -2.7683234 -2.7683234 1.6504966 -0.18055757 0.31350535 4.818542 -2.7683234 0 1126200 -2.768333 -2.768333 0.10855639 0.19145412 0.88846017 -0.75424513 -2.768333 0 1126300 -2.7683352 -2.7683352 0.017877417 0.043062983 0.014619215 -0.004049946 -2.7683352 0 1126400 -2.7683352 -2.7683352 0.010884897 0.0024781895 0.011415656 0.018760845 -2.7683352 0 1126500 -2.7683352 -2.7683352 0.00030246217 -0.00037618614 8.3836732e-05 0.0011997359 -2.7683352 0 1126600 -2.7683352 -2.7683352 0.0001516077 -0.00013058057 6.0536576e-05 0.00052486709 -2.7683352 0 1126680 -2.7683352 -2.7683352 -1.0942544e-05 -8.5967602e-05 -2.4643327e-05 7.7783297e-05 -2.7683352 0 Loop time of 1.69336 on 1 procs for 494 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76832342769 -2.76833521779 -2.76833521779 Force two-norm initial, final = 0.00694791 1.6525e-07 Force max component initial, final = 0.00667533 1.19113e-07 Final line search alpha, max atom move = 1 1.19113e-07 Iterations, force evaluations = 494 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6401 | 1.6401 | 1.6401 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012463 | 0.012463 | 0.012463 | 0.0 | 0.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.03 Other | | 0.04017 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1126680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126680 -2.7672075 -2.7672075 4.2231287 -0.28174996 1.0136315 11.937505 -2.7672075 0 1126700 -2.76727 -2.76727 0.081674531 0.1750824 -0.10106503 0.17100623 -2.76727 0 1126800 -2.7672754 -2.7672754 -0.029993659 -0.20031353 0.31710768 -0.20677512 -2.7672754 0 1126900 -2.7672758 -2.7672758 -0.018383552 0.04051618 -0.10503491 0.009368074 -2.7672758 0 1127000 -2.7672758 -2.7672758 -0.031447741 -0.00846564 -0.031914359 -0.053963224 -2.7672758 0 1127100 -2.7672758 -2.7672758 -0.0026772974 -0.0032061709 -0.0018989552 -0.0029267662 -2.7672758 0 1127200 -2.7672758 -2.7672758 -0.00061924262 -0.00063491522 -0.00067029175 -0.0005525209 -2.7672758 0 1127285 -2.7672758 -2.7672758 -1.3416319e-07 7.3958249e-06 -6.6115317e-06 -1.1867827e-06 -2.7672758 0 Loop time of 1.81161 on 1 procs for 605 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76720754545 -2.76727583802 -2.76727583802 Force two-norm initial, final = 0.0172239 1.79519e-08 Force max component initial, final = 0.0165393 1.02507e-08 Final line search alpha, max atom move = 1 1.02507e-08 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7438 | 1.7438 | 1.7438 | 0.0 | 96.26 Neigh | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.11 Comm | 0.015497 | 0.015497 | 0.015497 | 0.0 | 0.86 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.04 Other | | 0.04957 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127285 -2.7657013 -2.7657013 5.6629335 -1.1450023 1.4037846 16.730018 -2.7657013 0 1127300 -2.7658118 -2.7658118 -3.0824502 -5.7733824 0.22291654 -3.6968846 -2.7658118 0 1127400 -2.7658294 -2.7658294 0.002404586 -0.005483833 0.0062156449 0.0064819461 -2.7658294 0 1127500 -2.7658295 -2.7658295 0.011711603 0.0059168046 0.008524989 0.020693014 -2.7658295 0 1127600 -2.7658295 -2.7658295 -0.0026838376 -0.00177742 -0.0091015021 0.0028274093 -2.7658295 0 1127700 -2.7658295 -2.7658295 0.0002448532 1.9259212e-05 -9.0183655e-05 0.00080548404 -2.7658295 0 1127749 -2.7658295 -2.7658295 -0.00010880841 -0.00013253913 -4.2777708e-05 -0.00015110839 -2.7658295 0 Loop time of 1.29149 on 1 procs for 464 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76570134613 -2.76582946238 -2.76582946238 Force two-norm initial, final = 0.0241741 3.07445e-07 Force max component initial, final = 0.0231856 2.09401e-07 Final line search alpha, max atom move = 1 2.09401e-07 Iterations, force evaluations = 464 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 94.76 Neigh | 0.002847 | 0.002847 | 0.002847 | 0.0 | 0.22 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 0.92 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.04 Other | | 0.05236 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1127749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127749 -2.764073 -2.764073 6.5434252 -1.4276535 2.0245743 19.033355 -2.764073 0 1127800 -2.7642267 -2.7642267 0.17239833 0.66538471 -0.57347609 0.42528637 -2.7642267 0 1127900 -2.7642339 -2.7642339 -0.30496923 -0.38523718 -0.46158436 -0.068086142 -2.7642339 0 1128000 -2.7642342 -2.7642342 0.059674003 0.12272173 0.10696556 -0.050665283 -2.7642342 0 1128100 -2.7642342 -2.7642342 -0.0099904472 -0.014632565 -0.006212569 -0.009126207 -2.7642342 0 1128200 -2.7642342 -2.7642342 0.0082723001 -0.00088813049 0.004130229 0.021574802 -2.7642342 0 1128279 -2.7642342 -2.7642342 7.3638234e-06 -0.00015405356 9.3091796e-05 8.3053234e-05 -2.7642342 0 Loop time of 1.82284 on 1 procs for 530 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76407301449 -2.76423422789 -2.76423422789 Force two-norm initial, final = 0.0275565 2.93775e-07 Force max component initial, final = 0.0263874 2.13697e-07 Final line search alpha, max atom move = 1 2.13697e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6698 | 1.6698 | 1.6698 | 0.0 | 91.61 Neigh | 0.0026808 | 0.0026808 | 0.0026808 | 0.0 | 0.15 Comm | 0.026288 | 0.026288 | 0.026288 | 0.0 | 1.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.04 Other | | 0.1233 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1128279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128279 -2.7625149 -2.7625149 6.3152106 -1.6384465 1.5634468 19.020631 -2.7625149 0 1128300 -2.7626569 -2.7626569 0.47439616 0.33326812 0.44149478 0.6484256 -2.7626569 0 1128400 -2.7626714 -2.7626714 -0.13283076 -0.14965695 -0.0085263782 -0.24030896 -2.7626714 0 1128500 -2.7626721 -2.7626721 0.010969288 -0.00023329833 -0.095273458 0.12841462 -2.7626721 0 1128600 -2.7626723 -2.7626723 0.011374387 0.062257643 0.020714842 -0.048849324 -2.7626723 0 1128700 -2.7626723 -2.7626723 0.0013914523 0.0014816354 0.0049215203 -0.0022287988 -2.7626723 0 1128800 -2.7626723 -2.7626723 0.000144064 0.00024569866 0.00012585153 6.0641797e-05 -2.7626723 0 1128900 -2.7626723 -2.7626723 3.8889104e-05 3.1961498e-05 3.8980109e-05 4.5725705e-05 -2.7626723 0 1128907 -2.7626723 -2.7626723 2.1115647e-05 3.7372786e-05 2.1067796e-05 4.9063586e-06 -2.7626723 0 Loop time of 1.62346 on 1 procs for 628 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76251485954 -2.76267233992 -2.76267233992 Force two-norm initial, final = 0.0274918 6.48627e-08 Force max component initial, final = 0.0263815 5.1864e-08 Final line search alpha, max atom move = 1 5.1864e-08 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 94.38 Neigh | 0.0032139 | 0.0032139 | 0.0032139 | 0.0 | 0.20 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 1.01 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.04 Other | | 0.07082 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1128907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128907 -2.7611033 -2.7611033 5.9997927 -1.44647 1.6967885 17.74906 -2.7611033 0 1129000 -2.7612409 -2.7612409 0.22558418 0.72123343 0.002398312 -0.046879186 -2.7612409 0 1129100 -2.761241 -2.761241 0.0026075392 0.0053173776 -0.00022520156 0.0027304415 -2.761241 0 1129200 -2.761241 -2.761241 0.00079811129 0.0013511191 0.0011991481 -0.00015593327 -2.761241 0 1129233 -2.761241 -2.761241 -0.00025743654 -6.4187208e-05 -0.00019675551 -0.00051136691 -2.761241 0 Loop time of 0.710835 on 1 procs for 326 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 = -2.76110330423 -2.76124104371 -2.76124104371 Force two-norm initial, final = 0.025663 7.67686e-07 Force max component initial, final = 0.0246285 7.09564e-07 Final line search alpha, max atom move = 1 7.09564e-07 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66984 | 0.66984 | 0.66984 | 0.0 | 94.23 Neigh | 0.0031517 | 0.0031517 | 0.0031517 | 0.0 | 0.44 Comm | 0.0090318 | 0.0090318 | 0.0090318 | 0.0 | 1.27 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.06 Other | | 0.0283 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1129233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129233 -2.7599068 -2.7599068 4.8585587 -1.8680708 1.0637718 15.379975 -2.7599068 0 1129300 -2.7600063 -2.7600063 0.16600888 0.42190665 0.36684007 -0.29072008 -2.7600063 0 1129400 -2.7600092 -2.7600092 0.20155544 0.1280684 0.15197 0.32462792 -2.7600092 0 1129500 -2.7600094 -2.7600094 0.0010820471 -0.020881167 -0.021836443 0.045963751 -2.7600094 0 1129600 -2.7600094 -2.7600094 0.011399697 0.0020252749 0.020067204 0.012106612 -2.7600094 0 1129700 -2.7600094 -2.7600094 -0.0098243631 -0.0063738543 -0.019762063 -0.0033371719 -2.7600094 0 1129800 -2.7600094 -2.7600094 0.0002847832 -0.0018017345 0.0035542613 -0.0008981772 -2.7600094 0 1129900 -2.7600094 -2.7600094 0.00017002237 0.00044155955 -0.00017452005 0.0002430276 -2.7600094 0 1130000 -2.7600094 -2.7600094 1.6940448e-05 6.3108326e-05 -2.7142839e-05 1.4855857e-05 -2.7600094 0 1130062 -2.7600094 -2.7600094 1.1373728e-06 2.3054258e-06 1.9275728e-06 -8.2088e-07 -2.7600094 0 Loop time of 2.29787 on 1 procs for 829 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75990679207 -2.76000940041 -2.76000940041 Force two-norm initial, final = 0.0222696 4.4267e-09 Force max component initial, final = 0.0213507 3.20181e-09 Final line search alpha, max atom move = 1 3.20181e-09 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1722 | 2.1722 | 2.1722 | 0.0 | 94.53 Neigh | 0.0027297 | 0.0027297 | 0.0027297 | 0.0 | 0.12 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.95 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.04 Other | | 0.1001 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1130062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130062 -2.7589235 -2.7589235 4.5181468 -1.0753395 1.241246 13.388534 -2.7589235 0 1130100 -2.7589937 -2.7589937 -0.47074802 -0.5164347 0.011766938 -0.90757629 -2.7589937 0 1130200 -2.7589987 -2.7589987 -0.54072699 -0.26212095 -0.82126474 -0.53879529 -2.7589987 0 1130300 -2.7589991 -2.7589991 -0.015853339 -0.038944033 -0.0050153048 -0.0036006778 -2.7589991 0 1130400 -2.7589991 -2.7589991 0.014519989 -0.021295386 0.029473606 0.035381748 -2.7589991 0 1130500 -2.7589991 -2.7589991 -0.001165677 -0.013487541 0.0088101976 0.0011803125 -2.7589991 0 1130590 -2.7589991 -2.7589991 -1.1329782e-05 7.1690885e-05 -1.9975701e-05 -8.570453e-05 -2.7589991 0 Loop time of 1.14731 on 1 procs for 528 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 = -2.75892352064 -2.7589991002 -2.7589991002 Force two-norm initial, final = 0.0193087 1.72353e-07 Force max component initial, final = 0.0185928 1.19019e-07 Final line search alpha, max atom move = 1 1.19019e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 94.55 Neigh | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.14 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 1.26 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.0457 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130590 -2.7581576 -2.7581576 3.2559322 -1.0963653 0.74918363 10.114978 -2.7581576 0 1130600 -2.7581937 -2.7581937 0.85508804 1.3049108 0.46552917 0.79482416 -2.7581937 0 1130700 -2.7582021 -2.7582021 0.12222154 0.30411716 0.27347645 -0.21092901 -2.7582021 0 1130800 -2.7582028 -2.7582028 0.052061829 0.10199999 0.073889212 -0.019703721 -2.7582028 0 1130900 -2.7582028 -2.7582028 0.032454056 0.051803565 0.03254504 0.013013564 -2.7582028 0 1131000 -2.7582028 -2.7582028 -0.00039919057 -0.0076058538 0.0018396153 0.0045686668 -2.7582028 0 1131100 -2.7582028 -2.7582028 -0.0017028447 -0.0015986959 -0.0013296378 -0.0021802003 -2.7582028 0 1131200 -2.7582028 -2.7582028 -4.7105063e-07 4.7205529e-06 2.3486496e-06 -8.4823544e-06 -2.7582028 0 1131300 -2.7582028 -2.7582028 4.7459369e-09 -3.250941e-10 -6.9115685e-09 2.1474473e-08 -2.7582028 0 1131400 -2.7582028 -2.7582028 2.5122766e-08 6.2673881e-10 1.9348815e-08 5.5392745e-08 -2.7582028 0 1131429 -2.7582028 -2.7582028 2.1558709e-08 1.0034817e-07 -3.2957366e-08 -2.714676e-09 -2.7582028 0 Loop time of 2.21124 on 1 procs for 839 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7581575832 -2.75820283578 -2.75820283578 Force two-norm initial, final = 0.0146249 1.48019e-10 Force max component initial, final = 0.0140516 1.39442e-10 Final line search alpha, max atom move = 1 1.39442e-10 Iterations, force evaluations = 839 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0987 | 2.0987 | 2.0987 | 0.0 | 94.91 Neigh | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.09 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 1.01 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.04 Other | | 0.08703 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131429 -2.757601 -2.757601 1.9994 -1.0848395 0.26391435 6.8191251 -2.757601 0 1131500 -2.7576228 -2.7576228 0.10599133 0.51219587 -0.067962357 -0.12625953 -2.7576228 0 1131600 -2.7576234 -2.7576234 0.1023951 0.17378634 0.017577587 0.11582137 -2.7576234 0 1131700 -2.7576234 -2.7576234 0.022839748 0.026110848 0.029778672 0.012629724 -2.7576234 0 1131800 -2.7576234 -2.7576234 -3.6835974e-05 0.020302784 -0.013523588 -0.0068897039 -2.7576234 0 1131900 -2.7576234 -2.7576234 -0.0036341792 -0.0033874456 -0.0021896217 -0.0053254702 -2.7576234 0 1132000 -2.7576234 -2.7576234 -2.9959489e-05 6.1803781e-05 -2.2503255e-05 -0.00012917899 -2.7576234 0 1132100 -2.7576234 -2.7576234 6.2921242e-06 1.516639e-05 2.0370805e-05 -1.6660822e-05 -2.7576234 0 1132136 -2.7576234 -2.7576234 4.2320109e-09 -9.0885657e-09 1.9760888e-08 2.0237104e-09 -2.7576234 0 Loop time of 1.56026 on 1 procs for 707 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75760103165 -2.75762340262 -2.75762340262 Force two-norm initial, final = 0.00993648 7.50367e-10 Force max component initial, final = 0.00947544 1.39573e-10 Final line search alpha, max atom move = 0.5 6.97866e-11 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4828 | 1.4828 | 1.4828 | 0.0 | 95.03 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 1.15 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.05781 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1132136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132136 -2.7572509 -2.7572509 1.4740769 -0.51628003 0.32393381 4.614577 -2.7572509 0 1132200 -2.7572602 -2.7572602 0.076023968 0.47168414 0.20346135 -0.44707359 -2.7572602 0 1132300 -2.7572605 -2.7572605 -0.012930128 -0.023273169 -0.058080345 0.04256313 -2.7572605 0 1132400 -2.7572606 -2.7572606 0.0056441079 0.020364399 0.0076878564 -0.011119932 -2.7572606 0 1132500 -2.7572606 -2.7572606 -7.2254671e-06 -0.00039853312 -0.00055133734 0.00092819406 -2.7572606 0 1132600 -2.7572606 -2.7572606 3.5283066e-05 4.7404781e-05 1.4410421e-05 4.4033996e-05 -2.7572606 0 Loop time of 1.69614 on 1 procs for 464 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75725086758 -2.75726055391 -2.75726055391 Force two-norm initial, final = 0.0066719 9.79965e-08 Force max component initial, final = 0.0064132 6.58904e-08 Final line search alpha, max atom move = 1 6.58904e-08 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5933 | 1.5933 | 1.5933 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 0.74 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.03 Other | | 0.08957 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132600 -2.7571045 -2.7571045 0.61914616 -0.21028728 0.13059824 1.9371275 -2.7571045 0 1132700 -2.7571062 -2.7571062 0.0038284502 0.0060929471 -0.00074898526 0.0061413887 -2.7571062 0 1132800 -2.7571062 -2.7571062 0.00075861343 0.00069460595 0.00074592048 0.00083531387 -2.7571062 0 1132900 -2.7571062 -2.7571062 1.0464179e-05 2.2839584e-06 2.4262546e-05 4.8460335e-06 -2.7571062 0 1132979 -2.7571062 -2.7571062 -2.355381e-07 8.6289384e-07 -2.024809e-07 -1.3670272e-06 -2.7571062 0 Loop time of 1.46521 on 1 procs for 379 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7571044541 -2.75710618955 -2.75710618955 Force two-norm initial, final = 0.00279918 2.49766e-09 Force max component initial, final = 0.00269248 1.90008e-09 Final line search alpha, max atom move = 1 1.90008e-09 Iterations, force evaluations = 379 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4062 | 1.4062 | 1.4062 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010719 | 0.010719 | 0.010719 | 0.0 | 0.73 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.03 Other | | 0.04778 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132979 -2.7571586 -2.7571586 -0.21223931 0.091237803 -0.055558629 -0.67239711 -2.7571586 0 1133000 -2.7571588 -2.7571588 -0.0070083466 0.012101383 0.022807871 -0.055934294 -2.7571588 0 1133100 -2.7571589 -2.7571589 0.00036481201 -0.00037671365 -0.0024398878 0.0039110375 -2.7571589 0 1133200 -2.7571589 -2.7571589 0.00010411182 -0.0010310791 0.0035535517 -0.0022101371 -2.7571589 0 1133300 -2.7571589 -2.7571589 1.958594e-06 4.0290173e-05 -4.3152101e-05 8.7377099e-06 -2.7571589 0 1133309 -2.7571589 -2.7571589 4.4887342e-05 3.3299391e-05 3.241833e-05 6.8944304e-05 -2.7571589 0 Loop time of 0.998795 on 1 procs for 330 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75715864974 -2.75715886233 -2.75715886233 Force two-norm initial, final = 0.000975537 1.19151e-07 Force max component initial, final = 0.000934638 9.58332e-08 Final line search alpha, max atom move = 1 9.58332e-08 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94282 | 0.94282 | 0.94282 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095904 | 0.0095904 | 0.0095904 | 0.0 | 0.96 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.04 Other | | 0.04588 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133309 -2.7574141 -2.7574141 -1.0222395 0.38074764 -0.23638238 -3.2110837 -2.7574141 0 1133400 -2.757419 -2.757419 0.0026742529 0.043199848 -0.012021315 -0.023155774 -2.757419 0 1133500 -2.757419 -2.757419 -0.0048395599 -0.026555243 0.0093677004 0.0026688629 -2.757419 0 1133600 -2.757419 -2.757419 0.0022110992 0.010082972 0.0030641075 -0.0065137818 -2.757419 0 1133700 -2.757419 -2.757419 -0.00040391815 -0.00022074161 -0.0022328112 0.0012417984 -2.757419 0 1133800 -2.757419 -2.757419 0.0020017842 0.0046085652 0.00047389137 0.00092289598 -2.757419 0 1133900 -2.757419 -2.757419 -0.00043548704 -0.00019289507 -0.00073059997 -0.00038296608 -2.757419 0 1134000 -2.757419 -2.757419 3.4494022e-05 4.3531824e-05 2.0032547e-05 3.9917694e-05 -2.757419 0 1134015 -2.757419 -2.757419 -2.4086869e-08 -1.1209078e-07 -5.4109745e-08 9.3939914e-08 -2.757419 0 Loop time of 2.22848 on 1 procs for 706 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75741408665 -2.75741902954 -2.75741902954 Force two-norm initial, final = 0.00464667 4.08673e-09 Force max component initial, final = 0.00446335 6.70331e-10 Final line search alpha, max atom move = 0.5 3.35166e-10 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1406 | 2.1406 | 2.1406 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.93 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.04 Other | | 0.0661 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134015 -2.7578748 -2.7578748 -2.16958 0.64465813 -0.94477273 -6.2086254 -2.7578748 0 1134100 -2.7578921 -2.7578921 0.025297129 0.019350657 0.050918777 0.0056219532 -2.7578921 0 1134200 -2.7578922 -2.7578922 -0.0007336304 0.00016102672 0.0029130681 -0.005274986 -2.7578922 0 1134300 -2.7578922 -2.7578922 -3.8163193e-05 -2.4286013e-05 -5.5333641e-05 -3.4869924e-05 -2.7578922 0 1134370 -2.7578922 -2.7578922 3.3587932e-09 2.6259642e-08 -1.1310782e-07 9.6924554e-08 -2.7578922 0 Loop time of 1.02737 on 1 procs for 355 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75787478116 -2.75789217857 -2.75789217857 Force two-norm initial, final = 0.00901208 4.29731e-09 Force max component initial, final = 0.00862913 9.03929e-10 Final line search alpha, max atom move = 0.5 4.51965e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93389 | 0.93389 | 0.93389 | 0.0 | 90.90 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 2.14 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.04 Other | | 0.07021 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134370 -2.758546 -2.758546 -2.5924714 0.90023392 -0.5947982 -8.0828498 -2.758546 0 1134400 -2.7585766 -2.7585766 0.069107744 0.11204373 0.07398182 0.021297685 -2.7585766 0 1134500 -2.7585784 -2.7585784 0.049410764 0.21197842 -0.050635917 -0.013110211 -2.7585784 0 1134600 -2.7585785 -2.7585785 0.012565904 -0.0068957316 0.025120033 0.019473409 -2.7585785 0 1134700 -2.7585785 -2.7585785 -0.00019453509 0.00031533466 -0.0023282873 0.0014293473 -2.7585785 0 1134800 -2.7585785 -2.7585785 0.00010637902 3.1973789e-05 7.9704844e-05 0.00020745842 -2.7585785 0 1134824 -2.7585785 -2.7585785 -2.749723e-08 -1.6786712e-06 3.4203768e-06 -1.8241973e-06 -2.7585785 0 Loop time of 1.00807 on 1 procs for 454 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75854598132 -2.75857848033 -2.75857848033 Force two-norm initial, final = 0.0116888 4.8851e-08 Force max component initial, final = 0.011232 1.20171e-08 Final line search alpha, max atom move = 0.5 6.00856e-09 Iterations, force evaluations = 454 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95837 | 0.95837 | 0.95837 | 0.0 | 95.07 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.08 Comm | 0.01169 | 0.01169 | 0.01169 | 0.0 | 1.16 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.05 Other | | 0.03661 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134824 -2.759428 -2.759428 -2.9856873 1.5516294 -0.67172336 -9.836968 -2.759428 0 1134900 -2.7594773 -2.7594773 -0.70232202 -0.69892059 -0.97068875 -0.43735673 -2.7594773 0 1135000 -2.7594795 -2.7594795 0.24866057 0.47882282 0.36822189 -0.10106301 -2.7594795 0 1135100 -2.7594797 -2.7594797 0.039761899 0.052731979 0.036395114 0.030158603 -2.7594797 0 1135200 -2.7594797 -2.7594797 -0.013372438 -0.011665659 -0.011345998 -0.017105656 -2.7594797 0 1135300 -2.7594797 -2.7594797 -0.003461495 -0.002900166 -0.0037480381 -0.0037362808 -2.7594797 0 1135400 -2.7594797 -2.7594797 -0.00052551478 -0.00046488896 -0.00060087521 -0.00051078017 -2.7594797 0 1135500 -2.7594797 -2.7594797 -6.7537452e-05 -7.3910802e-05 -7.268066e-05 -5.6020893e-05 -2.7594797 0 1135600 -2.7594797 -2.7594797 2.1650785e-07 -1.9595498e-06 1.4762228e-06 1.1328506e-06 -2.7594797 0 1135700 -2.7594797 -2.7594797 -1.7704076e-08 9.2993172e-08 -1.676281e-07 2.1522704e-08 -2.7594797 0 1135800 -2.7594797 -2.7594797 4.7353204e-08 1.6359189e-07 -9.3242628e-08 7.171035e-08 -2.7594797 0 1135827 -2.7594797 -2.7594797 -6.341708e-08 -1.1421594e-07 -1.9465533e-08 -5.6569766e-08 -2.7594797 0 Loop time of 4.05076 on 1 procs for 1003 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75942799449 -2.7594796822 -2.7594796822 Force two-norm initial, final = 0.014338 1.80624e-10 Force max component initial, final = 0.0136665 1.58631e-10 Final line search alpha, max atom move = 1 1.58631e-10 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8252 | 3.8252 | 3.8252 | 0.0 | 94.43 Neigh | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.02 Comm | 0.061121 | 0.061121 | 0.061121 | 0.0 | 1.51 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.03 Other | | 0.1619 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135827 -2.7605218 -2.7605218 -4.0409213 1.2554038 -0.93447631 -12.443692 -2.7605218 0 1135900 -2.7605995 -2.7605995 0.020590963 -0.14028592 -0.59906444 0.80112325 -2.7605995 0 1136000 -2.7606019 -2.7606019 0.06544813 0.019734446 0.066284418 0.11032553 -2.7606019 0 1136100 -2.7606021 -2.7606021 0.0090042798 0.031478141 0.040805865 -0.045271166 -2.7606021 0 1136200 -2.7606022 -2.7606022 -0.0013208416 -0.0017248601 -0.0039292661 0.0016916015 -2.7606022 0 1136300 -2.7606022 -2.7606022 0.012270322 0.013652156 0.013255026 0.0099037833 -2.7606022 0 1136400 -2.7606022 -2.7606022 0.0018194743 6.870605e-05 0.0042103461 0.0011793707 -2.7606022 0 1136500 -2.7606022 -2.7606022 0.00010893529 0.00014007443 0.00055822678 -0.00037149535 -2.7606022 0 1136532 -2.7606022 -2.7606022 -6.1247843e-06 -3.7595002e-05 1.9940966e-07 1.902124e-05 -2.7606022 0 Loop time of 3.1877 on 1 procs for 705 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76052175047 -2.76060219008 -2.76060219008 Force two-norm initial, final = 0.0179821 6.73471e-08 Force max component initial, final = 0.0172835 5.21963e-08 Final line search alpha, max atom move = 0.5 2.60981e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9753 | 2.9753 | 2.9753 | 0.0 | 93.34 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.03 Comm | 0.033352 | 0.033352 | 0.033352 | 0.0 | 1.05 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.03 Other | | 0.177 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136532 -2.7618194 -2.7618194 -4.663144 1.4792373 -1.2277599 -14.240909 -2.7618194 0 1136600 -2.7619197 -2.7619197 -0.62061215 -1.2466159 -0.66011596 0.04489543 -2.7619197 0 1136700 -2.7619261 -2.7619261 0.04861344 0.4999929 -0.1087196 -0.24543299 -2.7619261 0 1136800 -2.761927 -2.761927 -0.028572477 -0.14291959 -0.07529487 0.13249703 -2.761927 0 1136900 -2.7619271 -2.7619271 -0.0024414762 0.0042856727 0.00087534966 -0.012485451 -2.7619271 0 1137000 -2.7619272 -2.7619272 -0.015418899 -0.02017718 -0.021202981 -0.0048765354 -2.7619272 0 1137100 -2.7619272 -2.7619272 -0.0010420563 -0.001693023 -0.00017169406 -0.001261452 -2.7619272 0 1137200 -2.7619272 -2.7619272 5.8751225e-05 0.00024519827 -6.5517096e-05 -3.4275043e-06 -2.7619272 0 1137239 -2.7619272 -2.7619272 2.1036567e-06 -3.7839895e-07 3.2211894e-06 3.4681797e-06 -2.7619272 0 Loop time of 2.02502 on 1 procs for 707 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76181938371 -2.76192716752 -2.76192716752 Force two-norm initial, final = 0.0206074 9.47324e-08 Force max component initial, final = 0.0197729 1.89121e-08 Final line search alpha, max atom move = 0.5 9.45607e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.927 | 1.927 | 1.927 | 0.0 | 95.16 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.04 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 1.65 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.04 Other | | 0.0628 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1137239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137239 -2.7632966 -2.7632966 -5.5074302 0.80712669 -1.2413503 -16.088067 -2.7632966 0 1137300 -2.7634288 -2.7634288 0.099423947 0.28048275 0.24769879 -0.2299097 -2.7634288 0 1137400 -2.7634324 -2.7634324 0.012128196 -0.082086326 -0.026134495 0.14460541 -2.7634324 0 1137500 -2.7634326 -2.7634326 0.0093186635 -0.016825021 0.0070716874 0.037709324 -2.7634326 0 1137600 -2.7634326 -2.7634326 -0.012521725 -0.011334969 -0.017480616 -0.0087495917 -2.7634326 0 1137700 -2.7634326 -2.7634326 0.0027417509 0.0014569208 0.0038930465 0.0028752855 -2.7634326 0 1137800 -2.7634326 -2.7634326 -0.0011049117 0.00025296866 -0.0018285231 -0.0017391808 -2.7634326 0 1137900 -2.7634326 -2.7634326 0.00042892976 -0.00091258261 -0.0010543254 0.0032536973 -2.7634326 0 1137990 -2.7634326 -2.7634326 -4.0490855e-05 -2.542707e-05 2.9113858e-05 -0.00012515935 -2.7634326 0 Loop time of 1.81971 on 1 procs for 751 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76329661656 -2.76343258265 -2.76343258265 Force two-norm initial, final = 0.0231464 2.8288e-07 Force max component initial, final = 0.0223288 1.73715e-07 Final line search alpha, max atom move = 1 1.73715e-07 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7345 | 1.7345 | 1.7345 | 0.0 | 95.32 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.06 Comm | 0.020129 | 0.020129 | 0.020129 | 0.0 | 1.11 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.06285 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137990 -2.7648814 -2.7648814 -5.5575296 0.81566264 -1.2946177 -16.193634 -2.7648814 0 1138000 -2.7649975 -2.7649975 -2.8525472 -7.6263023 0.13213355 -1.063473 -2.7649975 0 1138100 -2.7650231 -2.7650231 0.98815787 0.41863393 0.94149997 1.6043397 -2.7650231 0 1138200 -2.7650248 -2.7650248 0.018957031 -0.084362187 -0.1684497 0.30968298 -2.7650248 0 1138300 -2.7650254 -2.7650254 0.02385473 0.054215099 0.08494234 -0.067593248 -2.7650254 0 1138400 -2.7650256 -2.7650256 -0.0071453806 -0.0084391636 -0.0050636405 -0.0079333376 -2.7650256 0 1138500 -2.7650256 -2.7650256 -0.0026480508 -0.0066603282 -0.0034002353 0.0021164111 -2.7650256 0 1138600 -2.7650256 -2.7650256 -4.2259736e-05 -3.4450434e-05 -2.9485256e-05 -6.284352e-05 -2.7650256 0 1138625 -2.7650256 -2.7650256 2.8511511e-05 1.993233e-05 3.5933332e-05 2.9668872e-05 -2.7650256 0 Loop time of 2.59572 on 1 procs for 635 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76488135162 -2.76502562003 -2.76502562003 Force two-norm initial, final = 0.0233458 7.36996e-08 Force max component initial, final = 0.0224653 4.98309e-08 Final line search alpha, max atom move = 1 4.98309e-08 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4471 | 2.4471 | 2.4471 | 0.0 | 94.27 Neigh | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.03 Comm | 0.047469 | 0.047469 | 0.047469 | 0.0 | 1.83 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.03 Other | | 0.09931 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1138625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138625 -2.7664355 -2.7664355 -5.3455058 1.0559962 -1.6837612 -15.408752 -2.7664355 0 1138700 -2.7665644 -2.7665644 1.2789664 1.7054578 1.4783487 0.65309255 -2.7665644 0 1138800 -2.7665677 -2.7665677 -0.035458758 -0.065616699 -0.060523802 0.019764228 -2.7665677 0 1138900 -2.7665677 -2.7665677 0.011934051 0.03035176 0.027067227 -0.021616832 -2.7665677 0 1139000 -2.7665678 -2.7665678 0.00064679497 0.00080555296 0.004434871 -0.003300039 -2.7665678 0 1139100 -2.7665678 -2.7665678 0.00013076631 0.00027422449 -0.00078851327 0.0009065877 -2.7665678 0 1139200 -2.7665678 -2.7665678 -0.00092099469 -0.00062961013 -4.1813157e-05 -0.0020915608 -2.7665678 0 1139300 -2.7665678 -2.7665678 3.1954663e-05 1.7945783e-05 3.9633194e-05 3.828501e-05 -2.7665678 0 1139329 -2.7665678 -2.7665678 8.7584105e-07 1.6984987e-06 2.8286873e-06 -1.8996629e-06 -2.7665678 0 Loop time of 1.76246 on 1 procs for 704 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.766435465 -2.76656776135 -2.76656776135 Force two-norm initial, final = 0.0223029 6.63788e-09 Force max component initial, final = 0.0213669 3.92119e-09 Final line search alpha, max atom move = 0.5 1.96059e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6587 | 1.6587 | 1.6587 | 0.0 | 94.11 Neigh | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.06 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 2.20 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.05 Other | | 0.06291 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1139329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139329 -2.7677684 -2.7677684 -4.328503 0.85132043 -1.1077263 -12.729103 -2.7677684 0 1139400 -2.767858 -2.767858 -0.22286605 0.43603285 -0.26662784 -0.83800317 -2.767858 0 1139500 -2.7678584 -2.7678584 -0.0037443123 0.0035090317 -0.010654283 -0.0040876852 -2.7678584 0 1139600 -2.7678584 -2.7678584 -0.0001127762 1.5040895e-06 0.00010323901 -0.00044307171 -2.7678584 0 1139682 -2.7678584 -2.7678584 7.4488575e-06 -8.2612567e-06 2.0773657e-05 9.8341724e-06 -2.7678584 0 Loop time of 0.948309 on 1 procs for 353 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76776837686 -2.76785839074 -2.76785839074 Force two-norm initial, final = 0.0183906 4.59217e-08 Force max component initial, final = 0.0176439 2.87871e-08 Final line search alpha, max atom move = 0.5 1.43936e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90648 | 0.90648 | 0.90648 | 0.0 | 95.59 Neigh | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.11 Comm | 0.0098715 | 0.0098715 | 0.0098715 | 0.0 | 1.04 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.04 Other | | 0.03035 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1139682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139682 -2.7686167 -2.7686167 -2.8605518 -0.089455462 -0.62547728 -7.8667225 -2.7686167 0 1139700 -2.7686472 -2.7686472 1.0028883 1.1225643 0.063509182 1.8225913 -2.7686472 0 1139800 -2.7686502 -2.7686502 0.27105266 0.19959131 0.37855454 0.23501213 -2.7686502 0 1139900 -2.7686502 -2.7686502 0.0093729108 0.011199299 0.011837006 0.0050824278 -2.7686502 0 1140000 -2.7686503 -2.7686503 0.0014933132 0.0017444985 0.0016974527 0.0010379884 -2.7686503 0 1140042 -2.7686503 -2.7686503 2.6676223e-07 3.3515337e-06 5.1930061e-07 -3.0705476e-06 -2.7686503 0 Loop time of 1.4361 on 1 procs for 360 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76861668163 -2.7686502502 -2.7686502502 Force two-norm initial, final = 0.0113385 1.70413e-07 Force max component initial, final = 0.0109006 3.36656e-08 Final line search alpha, max atom move = 0.5 1.68328e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3435 | 1.3435 | 1.3435 | 0.0 | 93.55 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 3.00 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.03 Other | | 0.04805 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140042 -2.7687409 -2.7687409 -0.29870696 -0.15059497 0.074510885 -0.82003679 -2.7687409 0 1140100 -2.7687412 -2.7687412 -0.017035619 0.066076599 -0.10513382 -0.01204964 -2.7687412 0 1140200 -2.7687412 -2.7687412 0.005168797 -0.0061187315 0.018173418 0.0034517048 -2.7687412 0 1140300 -2.7687412 -2.7687412 0.0016906175 0.0027222716 0.00099239086 0.0013571901 -2.7687412 0 1140382 -2.7687412 -2.7687412 0.00010119251 8.5593718e-05 0.00014231428 7.5669536e-05 -2.7687412 0 Loop time of 1.30958 on 1 procs for 340 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76874088619 -2.76874122663 -2.76874122663 Force two-norm initial, final = 0.00119967 2.55506e-07 Force max component initial, final = 0.00113607 1.97156e-07 Final line search alpha, max atom move = 1 1.97156e-07 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2395 | 1.2395 | 1.2395 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 0.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.04 Other | | 0.05861 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140382 -2.7680929 -2.7680929 2.5013814 -0.23563279 0.83912065 6.9006565 -2.7680929 0 1140400 -2.768114 -2.768114 0.26550209 0.16598512 0.29701928 0.33350188 -2.768114 0 1140500 -2.7681166 -2.7681166 -0.038155133 -0.0072052229 0.030290844 -0.13755102 -2.7681166 0 1140600 -2.7681167 -2.7681167 -0.071815928 -0.074900818 -0.09773192 -0.042815047 -2.7681167 0 1140700 -2.7681167 -2.7681167 0.00029432045 -0.0063644219 -0.0087573801 0.016004763 -2.7681167 0 1140800 -2.7681167 -2.7681167 -0.0020857709 -0.0035529045 -0.00089108601 -0.0018133223 -2.7681167 0 1140900 -2.7681167 -2.7681167 -0.00010693793 -0.0001566804 -4.1849144e-05 -0.00012228423 -2.7681167 0 1141000 -2.7681167 -2.7681167 -8.1499003e-06 -2.1063079e-05 8.2275244e-06 -1.1614147e-05 -2.7681167 0 1141057 -2.7681167 -2.7681167 -5.4247325e-06 -1.324977e-05 2.979032e-06 -6.0034593e-06 -2.7681167 0 Loop time of 2.37581 on 1 procs for 675 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76809293498 -2.76811672064 -2.76811672064 Force two-norm initial, final = 0.00999611 2.10881e-08 Force max component initial, final = 0.00955988 1.83599e-08 Final line search alpha, max atom move = 1 1.83599e-08 Iterations, force evaluations = 675 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2578 | 2.2578 | 2.2578 | 0.0 | 95.03 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.05 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.90 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.04 Other | | 0.09405 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1141057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141057 -2.7668607 -2.7668607 4.4986028 -1.1247382 1.3676297 13.252917 -2.7668607 0 1141100 -2.7669348 -2.7669348 0.81483991 0.37929687 0.57549958 1.4897233 -2.7669348 0 1141200 -2.766942 -2.766942 0.37342627 -0.015625024 0.39201062 0.7438932 -2.766942 0 1141300 -2.7669433 -2.7669433 0.1767127 0.24121515 0.075166219 0.21375672 -2.7669433 0 1141400 -2.7669437 -2.7669437 0.07106773 0.071712383 0.069396391 0.072094417 -2.7669437 0 1141500 -2.7669439 -2.7669439 -0.0026900144 -0.0043147317 0.0031764096 -0.0069317212 -2.7669439 0 1141600 -2.7669439 -2.7669439 -0.0012392014 -0.00051750634 -0.0027033092 -0.00049678876 -2.7669439 0 1141700 -2.7669439 -2.7669439 -6.8241199e-05 -0.0002860793 0.00010486004 -2.3504339e-05 -2.7669439 0 1141800 -2.7669439 -2.7669439 1.6739162e-05 4.7013191e-05 4.7665083e-05 -4.4460788e-05 -2.7669439 0 1141900 -2.7669439 -2.7669439 5.4423259e-06 3.0650949e-06 1.0235701e-05 3.0261822e-06 -2.7669439 0 1141931 -2.7669439 -2.7669439 -6.1422025e-07 -8.6484968e-07 1.78542e-07 -1.1563531e-06 -2.7669439 0 Loop time of 3.78013 on 1 procs for 874 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76686066392 -2.76694387422 -2.76694387422 Force two-norm initial, final = 0.0192089 2.51408e-09 Force max component initial, final = 0.018363 1.60211e-09 Final line search alpha, max atom move = 1 1.60211e-09 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5792 | 3.5792 | 3.5792 | 0.0 | 94.68 Neigh | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.48 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 1.03 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.03 Other | | 0.1423 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1141931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141931 -2.7653286 -2.7653286 5.8121733 -1.4728152 1.6938989 17.215436 -2.7653286 0 1142000 -2.7654577 -2.7654577 0.58381135 0.19833666 0.22905803 1.3240393 -2.7654577 0 1142100 -2.7654624 -2.7654624 0.40676217 0.15562638 0.15862408 0.90603605 -2.7654624 0 1142200 -2.7654631 -2.7654631 0.048407924 0.022145191 0.019848967 0.10322961 -2.7654631 0 1142300 -2.7654631 -2.7654631 -0.0023212962 0.023928213 -0.012528989 -0.018363112 -2.7654631 0 1142400 -2.7654632 -2.7654632 -0.0021091071 0.0025976331 0.016785652 -0.025710606 -2.7654632 0 1142500 -2.7654632 -2.7654632 0.00034960859 -0.0018701324 0.006079293 -0.0031603349 -2.7654632 0 1142600 -2.7654632 -2.7654632 -7.111286e-05 -0.00033378151 0.00021356372 -9.3120791e-05 -2.7654632 0 1142700 -2.7654632 -2.7654632 2.3084452e-05 -0.00042830246 0.00064384412 -0.0001462883 -2.7654632 0 1142800 -2.7654632 -2.7654632 -3.6086e-05 6.3001249e-05 0.00015049967 -0.00032175892 -2.7654632 0 1142900 -2.7654632 -2.7654632 -0.00014416402 -4.6503487e-05 -0.00022973363 -0.00015625494 -2.7654632 0 1142986 -2.7654632 -2.7654632 3.3660168e-05 -0.00016871428 0.00026817379 1.5209929e-06 -2.7654632 0 Loop time of 4.39132 on 1 procs for 1055 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76532860546 -2.76546315613 -2.76546315613 Force two-norm initial, final = 0.024933 4.81257e-07 Force max component initial, final = 0.0238603 3.71799e-07 Final line search alpha, max atom move = 0.5 1.85899e-07 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0889 | 4.0889 | 4.0889 | 0.0 | 93.11 Neigh | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 0.05 Comm | 0.055824 | 0.055824 | 0.055824 | 0.0 | 1.27 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.03 Other | | 0.2424 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 1142986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142986 -2.7637445 -2.7637445 6.4232983 -1.2295241 1.7785661 18.720853 -2.7637445 0 1143000 -2.7638715 -2.7638715 -0.1596912 3.0955175 -1.3438183 -2.2307728 -2.7638715 0 1143100 -2.7638996 -2.7638996 -0.34680336 -0.45893172 -0.48298681 -0.098491545 -2.7638996 0 1143200 -2.7639002 -2.7639002 -0.031660939 -0.042847185 -0.036174983 -0.015960648 -2.7639002 0 1143300 -2.7639002 -2.7639002 -0.017216096 -0.023813416 -0.017749232 -0.010085642 -2.7639002 0 1143400 -2.7639002 -2.7639002 -0.00010727276 -0.0029939517 0.00065151144 0.002020622 -2.7639002 0 1143500 -2.7639002 -2.7639002 0.0012003397 -0.00031396419 0.00097860305 0.0029363804 -2.7639002 0 1143600 -2.7639002 -2.7639002 1.2980178e-05 1.449356e-05 1.4481754e-05 9.9652195e-06 -2.7639002 0 1143691 -2.7639002 -2.7639002 4.3074972e-08 4.7026386e-07 -3.337077e-08 -3.0766818e-07 -2.7639002 0 Loop time of 3.01936 on 1 procs for 705 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76374454791 -2.76390023625 -2.76390023625 Force two-norm initial, final = 0.0270563 9.2205e-10 Force max component initial, final = 0.0259567 6.52388e-10 Final line search alpha, max atom move = 0.5 3.26194e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7972 | 2.7972 | 2.7972 | 0.0 | 92.64 Neigh | 0.004482 | 0.004482 | 0.004482 | 0.0 | 0.15 Comm | 0.066601 | 0.066601 | 0.066601 | 0.0 | 2.21 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.04 Other | | 0.1497 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1143691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143691 -2.7647881 -2.7647881 -3.4608668 -0.72519872 0.048391356 -9.705793 -2.7647881 0 1143700 -2.7648274 -2.7648274 0.42105017 0.67770088 0.61918599 -0.033736354 -2.7648274 0 1143800 -2.7648367 -2.7648367 0.083429935 0.11614727 0.18527553 -0.051132996 -2.7648367 0 1143900 -2.7648372 -2.7648372 0.13105929 0.13246814 0.17707209 0.083637639 -2.7648372 0 1144000 -2.7648372 -2.7648372 0.056912123 0.063992888 0.079745174 0.026998307 -2.7648372 0 1144100 -2.7648373 -2.7648373 0.0020648192 0.0051317594 0.0033625148 -0.0022998166 -2.7648373 0 1144200 -2.7648373 -2.7648373 0.00077545943 -0.00036606652 0.00015717148 0.0025352733 -2.7648373 0 1144300 -2.7648373 -2.7648373 -0.00041343963 -0.00042026782 -0.00037711489 -0.00044293618 -2.7648373 0 1144394 -2.7648373 -2.7648373 -3.9801589e-06 -4.9305717e-06 -3.6594915e-06 -3.3504133e-06 -2.7648373 0 Loop time of 2.28809 on 1 procs for 703 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76478808442 -2.76483725564 -2.76483725564 Force two-norm initial, final = 0.0139701 2.28693e-08 Force max component initial, final = 0.0134631 6.83753e-09 Final line search alpha, max atom move = 0.5 3.41876e-09 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1736 | 2.1736 | 2.1736 | 0.0 | 95.00 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.05 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 1.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.04 Other | | 0.07242 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1144394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144394 -2.7632383 -2.7632383 5.8429527 -1.9678529 2.0111632 17.485548 -2.7632383 0 1144400 -2.7633292 -2.7633292 -0.44722332 0.1107102 2.5640568 -4.0164369 -2.7633292 0 1144500 -2.7633704 -2.7633704 0.072286256 0.28689641 -0.49729941 0.42726177 -2.7633704 0 1144600 -2.763373 -2.763373 0.13212244 0.051901478 0.22745379 0.11701205 -2.763373 0 1144700 -2.7633731 -2.7633731 -0.0061799239 0.047107907 -0.013194523 -0.052453156 -2.7633731 0 1144800 -2.7633732 -2.7633732 -0.0088566965 0.004742807 -0.029820221 -0.0014926758 -2.7633732 0 1144900 -2.7633732 -2.7633732 -0.0042358283 -0.0029570003 -0.0039166065 -0.0058338782 -2.7633732 0 1145000 -2.7633732 -2.7633732 -9.2297171e-05 -0.00081030758 0.00056403729 -3.0621221e-05 -2.7633732 0 1145098 -2.7633732 -2.7633732 -1.6351497e-06 -2.4304426e-05 -9.6302662e-06 2.9029244e-05 -2.7633732 0 Loop time of 1.77602 on 1 procs for 704 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76323827826 -2.76337318613 -2.76337318613 Force two-norm initial, final = 0.0254121 6.80642e-08 Force max component initial, final = 0.0242482 4.02546e-08 Final line search alpha, max atom move = 0.5 2.01273e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6532 | 1.6532 | 1.6532 | 0.0 | 93.09 Neigh | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 0.14 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 1.15 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.06 Other | | 0.09864 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1145098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145098 -2.761918 -2.761918 5.5483223 -1.8053194 2.2090548 16.241231 -2.761918 0 1145100 -2.7619255 -2.7619255 0.31723118 2.0351807 1.4518608 -2.5353479 -2.7619255 0 1145200 -2.7620327 -2.7620327 -0.063261031 0.22726823 -0.074875699 -0.34217562 -2.7620327 0 1145300 -2.7620335 -2.7620335 -0.0059443106 0.0087963809 0.052676787 -0.0793061 -2.7620335 0 1145400 -2.7620336 -2.7620336 -0.0041724467 0.029119675 -0.0070021952 -0.03463482 -2.7620336 0 1145500 -2.7620336 -2.7620336 -0.0028515662 0.0067357126 0.0088819093 -0.02417232 -2.7620336 0 1145600 -2.7620336 -2.7620336 -0.00019843699 -0.00085090773 -0.000792577 0.0010481738 -2.7620336 0 1145700 -2.7620336 -2.7620336 7.3527064e-06 1.5081525e-05 1.3261537e-05 -6.2849428e-06 -2.7620336 0 1145800 -2.7620336 -2.7620336 5.7324945e-07 8.0052887e-07 6.9138371e-07 2.2783575e-07 -2.7620336 0 1145802 -2.7620336 -2.7620336 -6.5654652e-08 -9.2723326e-08 -1.2104482e-07 1.6804193e-08 -2.7620336 0 Loop time of 3.08711 on 1 procs for 704 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76191803756 -2.76203364218 -2.76203364218 Force two-norm initial, final = 0.0236483 5.84467e-10 Force max component initial, final = 0.0225316 1.67981e-10 Final line search alpha, max atom move = 0.5 8.39903e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9002 | 2.9002 | 2.9002 | 0.0 | 93.94 Neigh | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.59 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 1.80 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.04 Other | | 0.1117 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1145802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145802 -2.7607998 -2.7607998 4.6217777 -1.7585523 1.5893265 14.034559 -2.7607998 0 1145900 -2.7608853 -2.7608853 0.37130535 0.5077914 0.21374613 0.39237851 -2.7608853 0 1146000 -2.7608862 -2.7608862 -0.012754907 0.037302354 0.057623692 -0.13319077 -2.7608862 0 1146100 -2.7608862 -2.7608862 -0.023453629 -0.045044307 -0.005544141 -0.019772439 -2.7608862 0 1146200 -2.7608862 -2.7608862 0.016073838 0.017194498 0.017775631 0.013251385 -2.7608862 0 1146300 -2.7608862 -2.7608862 0.0023654337 0.0026632993 0.0023650364 0.0020679653 -2.7608862 0 1146400 -2.7608862 -2.7608862 5.4846731e-05 5.0891688e-05 5.9805689e-05 5.3842817e-05 -2.7608862 0 1146467 -2.7608862 -2.7608862 -5.5701425e-08 1.2599083e-06 8.6807226e-07 -2.2950848e-06 -2.7608862 0 Loop time of 1.65592 on 1 procs for 665 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76079982382 -2.7608862367 -2.7608862367 Force two-norm initial, final = 0.0204073 4.64458e-09 Force max component initial, final = 0.0194778 3.18516e-09 Final line search alpha, max atom move = 1 3.18516e-09 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 92.36 Neigh | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.13 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 2.14 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.06 Other | | 0.08782 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146467 -2.7598936 -2.7598936 4.1176498 -1.0815732 1.4271356 12.007387 -2.7598936 0 1146500 -2.7599492 -2.7599492 0.43075958 1.323295 0.27538957 -0.30640582 -2.7599492 0 1146600 -2.7599556 -2.7599556 0.1542983 0.0022274577 0.1800167 0.28065074 -2.7599556 0 1146700 -2.7599561 -2.7599561 -0.02243813 0.011787751 -0.047210151 -0.03189199 -2.7599561 0 1146800 -2.7599561 -2.7599561 0.024550747 0.032396347 0.034324509 0.006931386 -2.7599561 0 1146900 -2.7599561 -2.7599561 -0.0016707193 -0.00061273496 -0.0029095843 -0.0014898386 -2.7599561 0 1147000 -2.7599561 -2.7599561 0.00032109617 0.0011804538 -0.00050985511 0.00029268977 -2.7599561 0 1147100 -2.7599561 -2.7599561 3.1731498e-05 -3.0898524e-06 8.3840504e-06 8.9900296e-05 -2.7599561 0 1147200 -2.7599561 -2.7599561 -7.321544e-07 1.6753327e-06 2.6366865e-07 -4.1354646e-06 -2.7599561 0 1147300 -2.7599561 -2.7599561 2.569773e-07 1.9990926e-07 1.55671e-07 4.1535165e-07 -2.7599561 0 1147400 -2.7599561 -2.7599561 -2.856974e-08 -4.2244382e-08 -4.4067179e-08 6.0233967e-10 -2.7599561 0 1147449 -2.7599561 -2.7599561 2.8397003e-08 8.2283209e-08 1.0879422e-07 -1.0588642e-07 -2.7599561 0 Loop time of 2.80122 on 1 procs for 982 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75989363277 -2.75995607139 -2.75995607139 Force two-norm initial, final = 0.0173718 2.41163e-10 Force max component initial, final = 0.01667 1.51083e-10 Final line search alpha, max atom move = 1 1.51083e-10 Iterations, force evaluations = 982 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6507 | 2.6507 | 2.6507 | 0.0 | 94.63 Neigh | 0.002157 | 0.002157 | 0.002157 | 0.0 | 0.08 Comm | 0.030483 | 0.030483 | 0.030483 | 0.0 | 1.09 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.05 Other | | 0.1161 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147449 -2.7592181 -2.7592181 2.839335 -1.0531854 0.8541202 8.7170701 -2.7592181 0 1147500 -2.7592513 -2.7592513 -0.11954036 -0.13500014 -0.19633127 -0.027289667 -2.7592513 0 1147600 -2.7592522 -2.7592522 0.031427594 0.067035458 0.02627946 0.0009678638 -2.7592522 0 1147700 -2.7592523 -2.7592523 -0.00077738651 -0.017088891 1.2729633e-05 0.014744001 -2.7592523 0 1147800 -2.7592523 -2.7592523 -0.00056555428 0.00040303132 -0.00038439469 -0.0017152995 -2.7592523 0 1147900 -2.7592523 -2.7592523 0.0011270704 0.00088838623 0.00096468991 0.001528135 -2.7592523 0 1147986 -2.7592523 -2.7592523 -8.5020414e-05 3.3995168e-05 6.2701107e-06 -0.00029532652 -2.7592523 0 Loop time of 1.85316 on 1 procs for 537 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75921812085 -2.75925226641 -2.75925226641 Force two-norm initial, final = 0.0126464 4.25721e-07 Force max component initial, final = 0.012106 4.10137e-07 Final line search alpha, max atom move = 1 4.10137e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7023 | 1.7023 | 1.7023 | 0.0 | 91.86 Neigh | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.11 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 3.14 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.08982 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147986 -2.7587521 -2.7587521 1.5871554 -0.98866362 0.29122741 5.4589025 -2.7587521 0 1148000 -2.7587645 -2.7587645 0.85639072 0.034508809 2.880998 -0.34633467 -2.7587645 0 1148100 -2.7587669 -2.7587669 -0.042238597 0.023045277 -0.091937659 -0.057823409 -2.7587669 0 1148200 -2.7587669 -2.7587669 0.016481075 0.036395056 -0.0056949855 0.018743154 -2.7587669 0 1148300 -2.7587669 -2.7587669 0.00070042941 0.00026012931 0.00098380267 0.00085735626 -2.7587669 0 1148363 -2.7587669 -2.7587669 -4.5469495e-05 2.0712828e-05 -0.00014171976 -1.5401548e-05 -2.7587669 0 Loop time of 1.22748 on 1 procs for 377 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75875206349 -2.75876688317 -2.75876688317 Force two-norm initial, final = 0.00799515 2.79564e-07 Force max component initial, final = 0.00758282 1.96883e-07 Final line search alpha, max atom move = 0.5 9.84417e-08 Iterations, force evaluations = 377 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 94.50 Neigh | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 1.03 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.05 Other | | 0.05327 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1148363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148363 -2.7584976 -2.7584976 1.0586653 -0.39449484 0.30223029 3.2682605 -2.7584976 0 1148400 -2.7585023 -2.7585023 0.054144301 0.082524002 0.13962224 -0.059713341 -2.7585023 0 1148500 -2.7585025 -2.7585025 0.0091575989 0.026006339 0.023403299 -0.021936842 -2.7585025 0 1148600 -2.7585025 -2.7585025 -0.0027339324 -0.0011131431 -0.0019701538 -0.0051185003 -2.7585025 0 1148700 -2.7585025 -2.7585025 -3.8311045e-05 -6.7029562e-05 -4.7727048e-05 -1.7652621e-07 -2.7585025 0 1148731 -2.7585025 -2.7585025 2.3797726e-05 -9.2881159e-06 4.7821524e-05 3.2859769e-05 -2.7585025 0 Loop time of 1.01187 on 1 procs for 368 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75849756639 -2.75850250911 -2.75850250911 Force two-norm initial, final = 0.00473889 9.19479e-08 Force max component initial, final = 0.00454045 6.64415e-08 Final line search alpha, max atom move = 0.5 3.32208e-08 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94784 | 0.94784 | 0.94784 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010434 | 0.010434 | 0.010434 | 0.0 | 1.03 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.04 Other | | 0.053 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148731 -2.7584517 -2.7584517 0.19946472 -0.062299893 0.050086369 0.6106077 -2.7584517 0 1148800 -2.7584518 -2.7584518 0.04523716 0.028706666 0.064346687 0.042658129 -2.7584518 0 1148900 -2.7584519 -2.7584519 0.012470977 0.013216612 0.011449685 0.012746633 -2.7584519 0 1149000 -2.7584519 -2.7584519 0.0014311814 0.0014961621 0.0011419999 0.0016553822 -2.7584519 0 1149100 -2.7584519 -2.7584519 0.0011837398 0.00079577925 0.0021593423 0.00059609792 -2.7584519 0 1149200 -2.7584519 -2.7584519 -2.1466182e-05 -2.4363551e-05 8.4405229e-05 -0.00012444022 -2.7584519 0 1149300 -2.7584519 -2.7584519 1.992674e-05 6.1702981e-05 -6.4720287e-05 6.2797525e-05 -2.7584519 0 1149331 -2.7584519 -2.7584519 -4.0014774e-06 -1.5048581e-05 5.9531202e-06 -2.9089717e-06 -2.7584519 0 Loop time of 1.87141 on 1 procs for 600 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7584516832 -2.75845185934 -2.75845185934 Force two-norm initial, final = 0.000883074 2.95554e-08 Force max component initial, final = 0.000848362 2.09085e-08 Final line search alpha, max atom move = 1 2.09085e-08 Iterations, force evaluations = 600 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.727 | 1.727 | 1.727 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 2.48 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.09695 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1149331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149331 -2.7586127 -2.7586127 -0.63764051 0.26050863 -0.19391983 -1.9795103 -2.7586127 0 1149400 -2.7586145 -2.7586145 -0.0078755041 -0.032199163 -0.026648381 0.035221032 -2.7586145 0 1149500 -2.7586146 -2.7586146 0.00066810695 -0.0094492381 -0.010913417 0.022366976 -2.7586146 0 1149600 -2.7586146 -2.7586146 0.0020872909 -0.0011058469 -0.00010640867 0.0074741283 -2.7586146 0 1149700 -2.7586146 -2.7586146 -0.00031463738 5.7079732e-05 -0.00055954585 -0.00044144604 -2.7586146 0 1149800 -2.7586146 -2.7586146 0.00015901193 0.00011512442 0.00022611634 0.00013579502 -2.7586146 0 1149900 -2.7586146 -2.7586146 -4.9370457e-05 -0.00020881649 8.4115358e-05 -2.3410236e-05 -2.7586146 0 1149944 -2.7586146 -2.7586146 -2.6644259e-05 2.0233748e-05 -6.2581359e-05 -3.7585165e-05 -2.7586146 0 Loop time of 1.76871 on 1 procs for 613 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75861271346 -2.75861458651 -2.75861458651 Force two-norm initial, final = 0.00287474 1.1656e-07 Force max component initial, final = 0.00275032 8.69461e-08 Final line search alpha, max atom move = 1 8.69461e-08 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6601 | 1.6601 | 1.6601 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 1.06 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.020531 | 0.020531 | 0.020531 | 0.0 | 1.16 Other | | 0.06917 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1149944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149944 -2.7589817 -2.7589817 -1.4521275 0.56804691 -0.43238414 -4.4920453 -2.7589817 0 1150000 -2.7589913 -2.7589913 -0.20295487 -0.12992392 -0.22498178 -0.25395891 -2.7589913 0 1150100 -2.7589916 -2.7589916 -0.028051725 0.0047079237 -0.038711243 -0.050151855 -2.7589916 0 1150200 -2.7589916 -2.7589916 -0.0047266532 0.011396767 -0.0087328221 -0.016843904 -2.7589916 0 1150300 -2.7589916 -2.7589916 -0.00063340134 -0.00078644905 -0.00058290995 -0.00053084501 -2.7589916 0 1150342 -2.7589916 -2.7589916 -4.6550683e-05 -5.2068214e-05 -1.5352349e-05 -7.2231485e-05 -2.7589916 0 Loop time of 1.30321 on 1 procs for 398 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75898174063 -2.75899158055 -2.75899158055 Force two-norm initial, final = 0.00651911 1.39194e-07 Force max component initial, final = 0.0062409 1.00353e-07 Final line search alpha, max atom move = 1 1.00353e-07 Iterations, force evaluations = 398 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 1.99 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.05 Other | | 0.03641 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1150342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150342 -2.7595605 -2.7595605 -2.2414413 0.85452048 -0.66738201 -6.9114625 -2.7595605 0 1150400 -2.7595828 -2.7595828 0.0040018274 -0.041837774 -0.34804114 0.4018844 -2.7595828 0 1150500 -2.759584 -2.759584 -0.059821173 0.17284483 -0.0784365 -0.27387185 -2.759584 0 1150600 -2.7595842 -2.7595842 0.012555113 -0.030667216 0.017936959 0.050395597 -2.7595842 0 1150700 -2.7595842 -2.7595842 -0.019285662 -0.0093211298 -0.019294867 -0.029240988 -2.7595842 0 1150800 -2.7595842 -2.7595842 0.0084886414 0.0069614437 0.0090493363 0.0094551442 -2.7595842 0 1150900 -2.7595842 -2.7595842 -0.0010526615 -0.0012817597 -0.0010330634 -0.00084316148 -2.7595842 0 1151000 -2.7595842 -2.7595842 0.00010413376 0.00015508603 0.0001034469 5.3868343e-05 -2.7595842 0 1151100 -2.7595842 -2.7595842 -2.9528019e-05 -6.8586096e-05 -1.1625271e-05 -8.3726912e-06 -2.7595842 0 1151106 -2.7595842 -2.7595842 -1.225514e-06 -5.9623705e-06 1.0982838e-05 -8.6970093e-06 -2.7595842 0 Loop time of 3.28123 on 1 procs for 764 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75956045337 -2.75958422706 -2.75958422706 Force two-norm initial, final = 0.0100282 3.99997e-08 Force max component initial, final = 0.00960108 1.52542e-08 Final line search alpha, max atom move = 1 1.52542e-08 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0941 | 3.0941 | 3.0941 | 0.0 | 94.30 Neigh | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.02 Comm | 0.047041 | 0.047041 | 0.047041 | 0.0 | 1.43 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.03 Other | | 0.1378 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151106 -2.7603494 -2.7603494 -2.9971414 1.1139831 -0.89979973 -9.2056076 -2.7603494 0 1151200 -2.7603919 -2.7603919 0.22411106 0.16731694 0.16151285 0.34350339 -2.7603919 0 1151300 -2.7603925 -2.7603925 0.087153037 0.14038935 -0.16269294 0.2837627 -2.7603925 0 1151400 -2.7603926 -2.7603926 -0.0056659716 0.0080001551 0.027133376 -0.052131446 -2.7603926 0 1151500 -2.7603926 -2.7603926 -0.0067756031 -0.0066571457 -0.0065932919 -0.0070763718 -2.7603926 0 1151600 -2.7603926 -2.7603926 -2.1661714e-05 -1.5275857e-05 3.2136697e-05 -8.1845981e-05 -2.7603926 0 1151633 -2.7603926 -2.7603926 -1.1495278e-06 -1.6035304e-06 -2.0122068e-06 1.6715387e-07 -2.7603926 0 Loop time of 2.097 on 1 procs for 527 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7603493686 -2.76039258502 -2.76039258502 Force two-norm initial, final = 0.0133561 4.38941e-09 Force max component initial, final = 0.0127856 2.79409e-09 Final line search alpha, max atom move = 0.5 1.39704e-09 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9803 | 1.9803 | 1.9803 | 0.0 | 94.43 Neigh | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.06 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.89 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.04 Other | | 0.09577 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151633 -2.7613581 -2.7613581 -3.3708073 1.7804689 -1.0354332 -10.857458 -2.7613581 0 1151700 -2.7614187 -2.7614187 -0.50723749 -0.43610715 -0.72551144 -0.36009387 -2.7614187 0 1151800 -2.7614216 -2.7614216 -0.07629768 -0.19445138 0.24703958 -0.28148123 -2.7614216 0 1151900 -2.7614218 -2.7614218 0.05289653 0.087677198 0.028711346 0.042301045 -2.7614218 0 1152000 -2.7614219 -2.7614219 0.017239344 0.0043856276 0.011088592 0.036243812 -2.7614219 0 1152100 -2.7614219 -2.7614219 0.00157251 -0.013746639 0.0085508263 0.0099133425 -2.7614219 0 1152200 -2.7614219 -2.7614219 1.1142926e-05 -6.7364233e-06 2.3167906e-05 1.6997296e-05 -2.7614219 0 1152287 -2.7614219 -2.7614219 -2.7918414e-06 -6.2486567e-06 2.4165255e-06 -4.5433931e-06 -2.7614219 0 Loop time of 2.3861 on 1 procs for 654 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76135809471 -2.76142186851 -2.76142186851 Force two-norm initial, final = 0.0158728 1.16475e-08 Force max component initial, final = 0.0150757 8.67327e-09 Final line search alpha, max atom move = 1 8.67327e-09 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2308 | 2.2308 | 2.2308 | 0.0 | 93.49 Neigh | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Comm | 0.050147 | 0.050147 | 0.050147 | 0.0 | 2.10 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.04 Other | | 0.103 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152287 -2.762567 -2.762567 -4.3489508 1.6074585 -1.4937356 -13.160575 -2.762567 0 1152300 -2.7626419 -2.7626419 -1.1149058 -1.5567264 -0.63913506 -1.148856 -2.7626419 0 1152400 -2.762657 -2.762657 -0.17657812 -0.21584388 0.26170715 -0.57559764 -2.762657 0 1152500 -2.7626586 -2.7626586 -0.13279832 -0.19140812 -0.14328295 -0.0637039 -2.7626586 0 1152600 -2.7626587 -2.7626587 0.016213382 0.059260242 -0.049930024 0.039309929 -2.7626587 0 1152700 -2.7626587 -2.7626587 -0.015354849 -0.014150938 -0.013996524 -0.017917085 -2.7626587 0 1152800 -2.7626587 -2.7626587 0.00046620276 0.0013836136 1.3413094e-05 1.5815934e-06 -2.7626587 0 1152900 -2.7626587 -2.7626587 -2.8582126e-06 -8.4586022e-06 -1.1404986e-05 1.128895e-05 -2.7626587 0 1152959 -2.7626587 -2.7626587 -6.2782678e-06 -1.3233472e-06 -7.9205162e-06 -9.5909401e-06 -2.7626587 0 Loop time of 2.66507 on 1 procs for 672 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76256696381 -2.76265871284 -2.76265871284 Force two-norm initial, final = 0.0191307 1.7389e-08 Force max component initial, final = 0.0182684 1.33137e-08 Final line search alpha, max atom move = 1 1.33137e-08 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.499 | 2.499 | 2.499 | 0.0 | 93.77 Neigh | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 0.08 Comm | 0.053633 | 0.053633 | 0.053633 | 0.0 | 2.01 Output | 0.007441 | 0.007441 | 0.007441 | 0.0 | 0.28 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.04 Other | | 0.102 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152959 -2.7639481 -2.7639481 -5.3554353 1.0138755 -2.0209214 -15.05926 -2.7639481 0 1153000 -2.7640581 -2.7640581 -0.21596531 -0.69567712 -0.35238827 0.40016948 -2.7640581 0 1153100 -2.7640656 -2.7640656 -0.13942624 -0.09707593 -0.29847355 -0.022729248 -2.7640656 0 1153200 -2.7640663 -2.7640663 -0.15462872 -0.073955008 -0.28066554 -0.1092656 -2.7640663 0 1153300 -2.7640666 -2.7640666 -0.090154889 -0.058161113 -0.16134619 -0.05095736 -2.7640666 0 1153400 -2.7640667 -2.7640667 0.013823533 0.017723964 0.008322898 0.015423736 -2.7640667 0 1153500 -2.7640667 -2.7640667 -1.7803137e-05 -0.00070239584 0.00061002116 3.8965278e-05 -2.7640667 0 1153600 -2.7640667 -2.7640667 -0.0002829969 0.00028438679 -0.00086954005 -0.00026383742 -2.7640667 0 1153663 -2.7640667 -2.7640667 2.2289625e-06 3.8246024e-06 4.1866843e-06 -1.3243991e-06 -2.7640667 0 Loop time of 2.1156 on 1 procs for 704 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76394814725 -2.76406669601 -2.76406669601 Force two-norm initial, final = 0.021809 1.92539e-08 Force max component initial, final = 0.0208965 5.80742e-09 Final line search alpha, max atom move = 0.5 2.90371e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9919 | 1.9919 | 1.9919 | 0.0 | 94.15 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.06 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 1.10 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.05 Other | | 0.098 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1153663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153663 -2.7654304 -2.7654304 -5.2121374 1.186302 -1.7286136 -15.0941 -2.7654304 0 1153700 -2.765548 -2.765548 0.15798345 0.152287 0.21765084 0.10401252 -2.765548 0 1153800 -2.7655547 -2.7655547 0.0038188896 -0.073629638 0.17040001 -0.085313701 -2.7655547 0 1153900 -2.7655551 -2.7655551 -0.033382969 0.049041316 -0.07789235 -0.071297874 -2.7655551 0 1154000 -2.7655552 -2.7655552 -0.029283615 -0.046392761 -0.0076183167 -0.033839767 -2.7655552 0 1154100 -2.7655552 -2.7655552 -0.0023692431 0.00031105724 0.0067050241 -0.014123811 -2.7655552 0 1154200 -2.7655552 -2.7655552 -0.00045362979 6.3769661e-05 -0.002701743 0.001277084 -2.7655552 0 1154300 -2.7655552 -2.7655552 0.000475741 0.00060930562 0.00086104991 -4.3132529e-05 -2.7655552 0 1154356 -2.7655552 -2.7655552 -0.00022109586 -0.00016404426 -0.00025578186 -0.00024346146 -2.7655552 0 Loop time of 2.14041 on 1 procs for 693 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76543043489 -2.76555524143 -2.76555524143 Force two-norm initial, final = 0.0218675 5.4217e-07 Force max component initial, final = 0.0209359 3.54654e-07 Final line search alpha, max atom move = 1 3.54654e-07 Iterations, force evaluations = 693 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.02 | 2.02 | 2.02 | 0.0 | 94.38 Neigh | 0.0051498 | 0.0051498 | 0.0051498 | 0.0 | 0.24 Comm | 0.033326 | 0.033326 | 0.033326 | 0.0 | 1.56 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.05 Other | | 0.08069 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1154356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154356 -2.7668722 -2.7668722 -4.7947013 1.5782014 -1.7530459 -14.209259 -2.7668722 0 1154400 -2.7669748 -2.7669748 0.3812816 0.50512254 -0.26060137 0.89932363 -2.7669748 0 1154500 -2.7669821 -2.7669821 -0.41237424 -0.33050429 -0.25793685 -0.64868158 -2.7669821 0 1154600 -2.7669838 -2.7669838 -0.004837444 -0.14142012 -0.011621932 0.13852972 -2.7669838 0 1154700 -2.7669841 -2.7669841 0.089403284 0.16745965 0.049915334 0.050834871 -2.7669841 0 1154800 -2.7669842 -2.7669842 -0.0084029005 -0.0012454558 0.0012844894 -0.025247735 -2.7669842 0 1154900 -2.7669842 -2.7669842 0.0062287406 0.014251172 -0.001930903 0.0063659533 -2.7669842 0 1155000 -2.7669842 -2.7669842 0.0036646549 -0.0026366832 0.01165429 0.0019763578 -2.7669842 0 1155100 -2.7669842 -2.7669842 0.0003148207 -0.0023097691 1.6388504e-05 0.0032378427 -2.7669842 0 1155200 -2.7669842 -2.7669842 4.7348986e-05 1.6043991e-05 -8.5234616e-05 0.00021123758 -2.7669842 0 1155274 -2.7669842 -2.7669842 -4.4156554e-05 -0.00020226023 -9.7803204e-05 0.00016759377 -2.7669842 0 Loop time of 2.2361 on 1 procs for 918 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76687219518 -2.76698422449 -2.76698422449 Force two-norm initial, final = 0.0206717 3.90709e-07 Force max component initial, final = 0.0197006 2.80282e-07 Final line search alpha, max atom move = 1 2.80282e-07 Iterations, force evaluations = 918 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1024 | 2.1024 | 2.1024 | 0.0 | 94.02 Neigh | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.07 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 1.19 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.05 Other | | 0.1042 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155274 -2.7680606 -2.7680606 -3.8851972 1.4348923 -1.6065549 -11.483929 -2.7680606 0 1155300 -2.7681256 -2.7681256 -0.67761552 -1.4548519 0.30087848 -0.8788731 -2.7681256 0 1155400 -2.7681336 -2.7681336 -0.29177179 -0.42301092 -0.40085398 -0.051450469 -2.7681336 0 1155500 -2.7681348 -2.7681348 0.074236851 0.1508199 -0.024133319 0.096023976 -2.7681348 0 1155600 -2.7681348 -2.7681348 -0.0031948601 0.0016960306 0.026057067 -0.037337678 -2.7681348 0 1155700 -2.7681348 -2.7681348 7.4834402e-05 -0.00088464783 -0.00058813991 0.001697291 -2.7681348 0 1155800 -2.7681348 -2.7681348 -0.00012721314 0.00014687601 -9.8015534e-05 -0.00043049989 -2.7681348 0 1155900 -2.7681348 -2.7681348 2.7270907e-06 4.6692624e-07 -1.5932423e-06 9.307588e-06 -2.7681348 0 1155980 -2.7681348 -2.7681348 -3.1311702e-10 6.8258636e-10 -1.6543366e-09 3.2399141e-11 -2.7681348 0 Loop time of 2.1858 on 1 procs for 706 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76806057879 -2.76813484141 -2.76813484141 Force two-norm initial, final = 0.016772 2.89397e-10 Force max component initial, final = 0.0159162 5.73943e-11 Final line search alpha, max atom move = 0.5 2.86972e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0367 | 2.0367 | 2.0367 | 0.0 | 93.18 Neigh | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.07 Comm | 0.030154 | 0.030154 | 0.030154 | 0.0 | 1.38 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.05 Other | | 0.1159 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155980 -2.7687623 -2.7687623 -1.8501746 1.7185962 -1.2287861 -6.0403339 -2.7687623 0 1156000 -2.768781 -2.768781 -0.68577915 -0.94959554 0.39903131 -1.5067732 -2.768781 0 1156100 -2.7687836 -2.7687836 0.093399177 0.10443888 0.13924948 0.036509174 -2.7687836 0 1156200 -2.7687838 -2.7687838 -0.026919082 -0.036012392 0.0016002171 -0.04634507 -2.7687838 0 1156300 -2.7687838 -2.7687838 0.0018392259 -0.005926804 0.012402417 -0.00095793554 -2.7687838 0 1156400 -2.7687838 -2.7687838 -0.0016576977 -0.0019087787 -0.0014164233 -0.0016478912 -2.7687838 0 1156500 -2.7687838 -2.7687838 -0.0011478217 -0.0032158863 -0.00068653593 0.00045895719 -2.7687838 0 1156600 -2.7687838 -2.7687838 -0.00045865366 -0.00073761624 0.00045950996 -0.0010978547 -2.7687838 0 1156685 -2.7687838 -2.7687838 -5.216759e-05 2.4910741e-05 0.00020076175 -0.00038217526 -2.7687838 0 Loop time of 2.42478 on 1 procs for 705 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76876230866 -2.76878378447 -2.76878378447 Force two-norm initial, final = 0.00919677 6.24273e-07 Force max component initial, final = 0.00836907 5.29544e-07 Final line search alpha, max atom move = 1 5.29544e-07 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3074 | 2.3074 | 2.3074 | 0.0 | 95.16 Neigh | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.05 Comm | 0.034707 | 0.034707 | 0.034707 | 0.0 | 1.43 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.04 Other | | 0.08028 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1156685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156685 -2.7687381 -2.7687381 0.03780367 0.30203636 -0.68004925 0.4914239 -2.7687381 0 1156700 -2.7687382 -2.7687382 -0.054544702 -0.044478987 0.034913471 -0.15406859 -2.7687382 0 1156800 -2.7687383 -2.7687383 0.029133398 0.038138915 0.030590489 0.018670788 -2.7687383 0 1156900 -2.7687383 -2.7687383 -0.00021307752 -0.0027624704 -0.00051630692 0.0026395447 -2.7687383 0 1157000 -2.7687383 -2.7687383 -0.0011359784 -0.00020094414 -0.001265028 -0.001941963 -2.7687383 0 1157100 -2.7687383 -2.7687383 6.8221813e-05 -2.5253673e-05 9.5834841e-06 0.00022033563 -2.7687383 0 1157200 -2.7687383 -2.7687383 -2.824948e-05 -1.12666e-05 -4.3172779e-05 -3.0309062e-05 -2.7687383 0 1157224 -2.7687383 -2.7687383 7.9928434e-06 -5.6203125e-07 1.4597439e-05 9.9431228e-06 -2.7687383 0 Loop time of 1.80149 on 1 procs for 539 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76873810575 -2.76873825415 -2.76873825415 Force two-norm initial, final = 0.00125123 2.55211e-08 Force max component initial, final = 0.000942105 2.02231e-08 Final line search alpha, max atom move = 1 2.02231e-08 Iterations, force evaluations = 539 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047009 | 0.047009 | 0.047009 | 0.0 | 2.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.04 Other | | 0.1383 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157224 -2.767941 -2.767941 2.8745299 0.21970855 0.089020671 8.3148606 -2.767941 0 1157300 -2.767975 -2.767975 -0.088764064 -0.12392493 -0.073135934 -0.069231324 -2.767975 0 1157400 -2.7679751 -2.7679751 -0.003566624 -0.001524003 -0.028256521 0.019080652 -2.7679751 0 1157500 -2.7679751 -2.7679751 0.011735425 0.0099519246 -0.0012687033 0.026523054 -2.7679751 0 1157600 -2.7679751 -2.7679751 0.00047800408 -0.0023758947 -0.0027048852 0.006514792 -2.7679751 0 1157700 -2.7679751 -2.7679751 8.7728321e-05 0.00027690611 0.0002870933 -0.00030081444 -2.7679751 0 1157775 -2.7679751 -2.7679751 5.2202758e-07 -1.1471383e-06 -1.255282e-06 3.968503e-06 -2.7679751 0 Loop time of 1.54541 on 1 procs for 551 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76794099266 -2.76797514646 -2.76797514646 Force two-norm initial, final = 0.0119611 6.99785e-09 Force max component initial, final = 0.011519 5.49752e-09 Final line search alpha, max atom move = 1 5.49752e-09 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 94.40 Neigh | 0.0018532 | 0.0018532 | 0.0018532 | 0.0 | 0.12 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 2.08 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.05168 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157775 -2.766569 -2.766569 5.4139771 0.095421646 1.2054795 14.94103 -2.766569 0 1157800 -2.7666661 -2.7666661 -3.7723565 -4.3282253 -3.6333267 -3.3555176 -2.7666661 0 1157900 -2.7666734 -2.7666734 0.049770474 0.19618512 -0.021499687 -0.025374013 -2.7666734 0 1158000 -2.7666735 -2.7666735 -0.0070057942 -0.024491174 0.030027976 -0.026554185 -2.7666735 0 1158100 -2.7666735 -2.7666735 -0.0017900867 -0.00027072139 -0.0030726637 -0.002026875 -2.7666735 0 1158200 -2.7666735 -2.7666735 0.00050519481 0.00074701748 0.0010631071 -0.00029454012 -2.7666735 0 1158300 -2.7666735 -2.7666735 5.796161e-06 -2.1134554e-05 -8.7041787e-06 4.7227216e-05 -2.7666735 0 1158320 -2.7666735 -2.7666735 5.839086e-06 -2.6164638e-06 1.6040589e-05 4.0931326e-06 -2.7666735 0 Loop time of 1.89517 on 1 procs for 545 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76656899991 -2.76667347189 -2.76667347189 Force two-norm initial, final = 0.0215429 2.8597e-08 Force max component initial, final = 0.0207025 2.22324e-08 Final line search alpha, max atom move = 1 2.22324e-08 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7557 | 1.7557 | 1.7557 | 0.0 | 92.64 Neigh | 0.0036707 | 0.0036707 | 0.0036707 | 0.0 | 0.19 Comm | 0.03273 | 0.03273 | 0.03273 | 0.0 | 1.73 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.05 Other | | 0.102 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1158320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158320 -2.7649186 -2.7649186 6.3464845 -0.8576034 1.1059519 18.791105 -2.7649186 0 1158400 -2.7650738 -2.7650738 -0.026689541 0.36047432 -0.10804201 -0.33250093 -2.7650738 0 1158500 -2.7650769 -2.7650769 -0.017182768 0.040567089 -0.078640152 -0.013475241 -2.7650769 0 1158600 -2.7650771 -2.7650771 -0.030241471 0.0074936691 -0.078159465 -0.020058618 -2.7650771 0 1158700 -2.7650771 -2.7650771 -0.055778532 -0.030076935 -0.054834698 -0.082423963 -2.7650771 0 1158800 -2.7650771 -2.7650771 0.0044675691 0.0056529113 0.0026392113 0.0051105848 -2.7650771 0 1158900 -2.7650771 -2.7650771 -0.00032229908 -0.00026732311 -0.00035756857 -0.00034200556 -2.7650771 0 1158968 -2.7650771 -2.7650771 3.3360346e-06 3.1670775e-06 5.3786825e-06 1.4623439e-06 -2.7650771 0 Loop time of 2.12009 on 1 procs for 648 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76491864367 -2.76507712893 -2.76507712893 Force two-norm initial, final = 0.0270706 9.83879e-09 Force max component initial, final = 0.0260462 7.45798e-09 Final line search alpha, max atom move = 1 7.45798e-09 Iterations, force evaluations = 648 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0221 | 2.0221 | 2.0221 | 0.0 | 95.38 Neigh | 0.0025892 | 0.0025892 | 0.0025892 | 0.0 | 0.12 Comm | 0.032815 | 0.032815 | 0.032815 | 0.0 | 1.55 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04 Other | | 0.06145 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1158968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158968 -2.7632237 -2.7632237 6.9367328 -0.76836416 1.2835224 20.29504 -2.7632237 0 1159000 -2.7633898 -2.7633898 1.2575572 4.2943647 0.36723935 -0.88893238 -2.7633898 0 1159100 -2.763403 -2.763403 -0.53238033 -0.12418695 -0.72735 -0.74560404 -2.763403 0 1159200 -2.7634034 -2.7634034 -0.073860974 -0.12810895 -0.1218015 0.028327523 -2.7634034 0 1159300 -2.7634034 -2.7634034 0.010144267 0.019676787 -0.0084899296 0.019245942 -2.7634034 0 1159400 -2.7634034 -2.7634034 0.0020946116 0.0018979439 0.0055753739 -0.001189483 -2.7634034 0 1159500 -2.7634034 -2.7634034 -0.0040868452 0.0014618825 -0.011682454 -0.0020399644 -2.7634034 0 1159600 -2.7634034 -2.7634034 0.0025270298 0.0027668189 0.0030176128 0.0017966575 -2.7634034 0 1159700 -2.7634034 -2.7634034 0.00034919772 0.00042272923 1.3947722e-05 0.0006109162 -2.7634034 0 1159800 -2.7634034 -2.7634034 -0.00018306583 -0.00017994966 -0.00020434361 -0.00016490423 -2.7634034 0 1159848 -2.7634034 -2.7634034 3.2199601e-05 -3.6945901e-05 8.4651728e-05 4.8892975e-05 -2.7634034 0 Loop time of 3.15619 on 1 procs for 880 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76322373093 -2.76340341822 -2.76340341822 Force two-norm initial, final = 0.0292223 1.46973e-07 Force max component initial, final = 0.0281424 1.17431e-07 Final line search alpha, max atom move = 1 1.17431e-07 Iterations, force evaluations = 880 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9229 | 2.9229 | 2.9229 | 0.0 | 92.61 Neigh | 0.0049462 | 0.0049462 | 0.0049462 | 0.0 | 0.16 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 0.93 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.05 Other | | 0.1974 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1159848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159848 -2.7616418 -2.7616418 6.8651784 -1.4396547 1.8182421 20.216948 -2.7616418 0 1159900 -2.7618051 -2.7618051 0.82127582 1.0365638 1.2608365 0.16642711 -2.7618051 0 1160000 -2.7618128 -2.7618128 0.53200298 0.44686758 0.65546582 0.49367552 -2.7618128 0 1160100 -2.7618135 -2.7618135 0.088669626 0.037402108 0.19500201 0.033604761 -2.7618135 0 1160200 -2.7618137 -2.7618137 -0.0095724342 0.018944871 -0.026416972 -0.021245202 -2.7618137 0 1160300 -2.7618137 -2.7618137 -0.018099053 -0.030936709 -0.0047318529 -0.018628596 -2.7618137 0 1160400 -2.7618137 -2.7618137 0.0095081461 0.0037088424 0.01838076 0.0064348359 -2.7618137 0 1160500 -2.7618137 -2.7618137 -0.0042894267 -0.0090763219 -0.00058648138 -0.0032054769 -2.7618137 0 1160600 -2.7618137 -2.7618137 0.0005197192 0.00064673413 0.0003754994 0.00053692408 -2.7618137 0 1160637 -2.7618137 -2.7618137 2.0104384e-05 -3.130074e-07 4.9236104e-05 1.1390055e-05 -2.7618137 0 Loop time of 3.2634 on 1 procs for 789 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76164178001 -2.76181368391 -2.76181368391 Force two-norm initial, final = 0.029167 8.64042e-08 Force max component initial, final = 0.0280472 6.83329e-08 Final line search alpha, max atom move = 0.5 3.41664e-08 Iterations, force evaluations = 789 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0719 | 3.0719 | 3.0719 | 0.0 | 94.13 Neigh | 0.003686 | 0.003686 | 0.003686 | 0.0 | 0.11 Comm | 0.050082 | 0.050082 | 0.050082 | 0.0 | 1.53 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.04 Other | | 0.1362 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1160637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160637 -2.7602492 -2.7602492 5.8650369 -1.642708 1.2850553 17.952764 -2.7602492 0 1160700 -2.7603826 -2.7603826 0.042633799 0.4101773 0.52387057 -0.80614648 -2.7603826 0 1160800 -2.7603875 -2.7603875 -0.072674848 0.10093634 -0.19483186 -0.12412903 -2.7603875 0 1160900 -2.7603876 -2.7603876 -0.061498502 -0.094731926 -0.033265002 -0.056498579 -2.7603876 0 1161000 -2.7603876 -2.7603876 0.0027684631 0.0019370739 0.002548283 0.0038200325 -2.7603876 0 1161100 -2.7603876 -2.7603876 -1.3546688e-05 -3.327202e-05 -0.00012449993 0.00011713188 -2.7603876 0 1161200 -2.7603876 -2.7603876 -0.00024568928 -0.00028939598 -0.0003663508 -8.1321063e-05 -2.7603876 0 1161300 -2.7603876 -2.7603876 -2.1935826e-05 2.7723621e-05 7.2969758e-05 -0.00016650086 -2.7603876 0 1161341 -2.7603876 -2.7603876 -7.8577468e-06 9.0518859e-06 6.996541e-06 -3.9621667e-05 -2.7603876 0 Loop time of 2.07758 on 1 procs for 704 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76024918075 -2.76038755693 -2.76038755693 Force two-norm initial, final = 0.0259261 7.9796e-08 Force max component initial, final = 0.0249179 5.49921e-08 Final line search alpha, max atom move = 0.5 2.7496e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9567 | 1.9567 | 1.9567 | 0.0 | 94.18 Neigh | 0.0029461 | 0.0029461 | 0.0029461 | 0.0 | 0.14 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 1.18 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.05 Other | | 0.09196 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1161341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161341 -2.7590644 -2.7590644 5.3930398 -1.1649915 1.2530338 16.091077 -2.7590644 0 1161400 -2.7591691 -2.7591691 -0.41289589 -0.52066428 -0.073004882 -0.64501852 -2.7591691 0 1161500 -2.7591726 -2.7591726 -0.10781599 -0.16718911 -0.0069272736 -0.14933158 -2.7591726 0 1161600 -2.7591727 -2.7591727 0.036427199 -0.026322594 0.10543577 0.030168421 -2.7591727 0 1161700 -2.7591727 -2.7591727 0.0083435972 0.011575782 -0.0010091401 0.01446415 -2.7591727 0 1161800 -2.7591727 -2.7591727 0.00012802774 0.0016493584 0.00055280002 -0.0018180752 -2.7591727 0 1161900 -2.7591727 -2.7591727 -7.4895511e-07 7.0057245e-07 4.5171841e-06 -7.4646219e-06 -2.7591727 0 1162000 -2.7591727 -2.7591727 -2.5384801e-07 -4.4102901e-07 -2.543011e-07 -6.621393e-08 -2.7591727 0 1162060 -2.7591727 -2.7591727 -3.6135522e-08 -2.6256975e-08 -5.9009766e-08 -2.3139825e-08 -2.7591727 0 Loop time of 1.98051 on 1 procs for 719 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75906441136 -2.75917268158 -2.75917268158 Force two-norm initial, final = 0.0231736 9.53834e-11 Force max component initial, final = 0.0223433 8.19672e-11 Final line search alpha, max atom move = 1 8.19672e-11 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8672 | 1.8672 | 1.8672 | 0.0 | 94.28 Neigh | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 0.13 Comm | 0.02429 | 0.02429 | 0.02429 | 0.0 | 1.23 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.05 Other | | 0.08514 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1162060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162060 -2.7581031 -2.7581031 4.128033 -1.2593267 0.78782425 12.855601 -2.7581031 0 1162100 -2.7581713 -2.7581713 -0.85285984 -0.49817059 -1.0997666 -0.96064234 -2.7581713 0 1162200 -2.758175 -2.758175 0.020960458 -4.8303634e-05 0.025652034 0.037277643 -2.758175 0 1162300 -2.7581751 -2.7581751 -0.015746779 -0.028959828 -0.03882083 0.02054032 -2.7581751 0 1162400 -2.7581751 -2.7581751 -4.4404237e-05 0.00028515795 0.00015785383 -0.00057622449 -2.7581751 0 1162500 -2.7581751 -2.7581751 -2.3414574e-06 -2.2905692e-05 -4.4863952e-05 6.0745272e-05 -2.7581751 0 1162600 -2.7581751 -2.7581751 1.332594e-05 2.6585283e-05 2.685005e-05 -1.3457512e-05 -2.7581751 0 1162682 -2.7581751 -2.7581751 -3.5485949e-06 -5.1787073e-06 -2.0298641e-06 -3.4372134e-06 -2.7581751 0 Loop time of 1.55088 on 1 procs for 622 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75810312716 -2.7581750668 -2.7581750668 Force two-norm initial, final = 0.018555 9.12507e-09 Force max component initial, final = 0.0178578 7.19637e-09 Final line search alpha, max atom move = 1 7.19637e-09 Iterations, force evaluations = 622 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4538 | 1.4538 | 1.4538 | 0.0 | 93.74 Neigh | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.12 Comm | 0.018904 | 0.018904 | 0.018904 | 0.0 | 1.22 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.07536 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162682 -2.7573478 -2.7573478 2.8669278 -1.311471 0.35279899 9.5594554 -2.7573478 0 1162700 -2.7573865 -2.7573865 -0.046705299 -1.6329489 0.041725682 1.4511073 -2.7573865 0 1162800 -2.7573918 -2.7573918 0.0055129671 0.16465397 0.028707587 -0.17682265 -2.7573918 0 1162900 -2.7573918 -2.7573918 0.0050310705 0.0061891369 0.0013482519 0.0075558227 -2.7573918 0 1163000 -2.7573918 -2.7573918 0.00018317543 -0.00041677007 0.0025166359 -0.0015503395 -2.7573918 0 1163100 -2.7573918 -2.7573918 -7.6643074e-05 -0.00013966086 -0.00010958624 1.9317877e-05 -2.7573918 0 1163200 -2.7573918 -2.7573918 5.031975e-06 1.4277123e-06 7.0816905e-07 1.2960044e-05 -2.7573918 0 1163300 -2.7573918 -2.7573918 8.2858723e-06 1.2349081e-05 1.2642733e-05 -1.3419674e-07 -2.7573918 0 1163386 -2.7573918 -2.7573918 1.237561e-08 3.0592361e-08 1.2034992e-08 -5.5005242e-09 -2.7573918 0 Loop time of 1.62724 on 1 procs for 704 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75734775129 -2.75739182247 -2.75739182247 Force two-norm initial, final = 0.0138726 1.80991e-10 Force max component initial, final = 0.0132834 4.25217e-11 Final line search alpha, max atom move = 0.5 2.12609e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 94.21 Neigh | 0.0020089 | 0.0020089 | 0.0020089 | 0.0 | 0.12 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 1.41 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.07 Other | | 0.06787 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163386 -2.7568054 -2.7568054 1.961531 -1.0443884 0.17017317 6.7588081 -2.7568054 0 1163400 -2.7568242 -2.7568242 2.131717 1.6364698 0.5283173 4.2303639 -2.7568242 0 1163500 -2.7568273 -2.7568273 0.12886419 0.17503204 0.082102151 0.12945838 -2.7568273 0 1163600 -2.7568273 -2.7568273 -0.036004468 -0.0056394116 -0.052873526 -0.049500465 -2.7568273 0 1163700 -2.7568273 -2.7568273 0.0019423326 -0.012801634 0.011116421 0.0075122107 -2.7568273 0 1163800 -2.7568273 -2.7568273 -0.00041001126 -0.0053015689 0.0023524196 0.0017191156 -2.7568273 0 1163900 -2.7568273 -2.7568273 -0.00066562832 -0.0013883479 -0.00018512112 -0.00042341595 -2.7568273 0 1164000 -2.7568273 -2.7568273 -0.00037372299 -0.00077913526 0.00012221272 -0.00046424642 -2.7568273 0 1164100 -2.7568273 -2.7568273 -4.0041799e-05 -2.9528703e-05 -3.4686434e-05 -5.5910259e-05 -2.7568273 0 1164120 -2.7568273 -2.7568273 2.4317034e-05 3.3283634e-05 -1.6513555e-05 5.6181023e-05 -2.7568273 0 Loop time of 2.12861 on 1 procs for 734 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75680542809 -2.75682734602 -2.75682734602 Force two-norm initial, final = 0.00983757 9.99389e-08 Force max component initial, final = 0.00939412 7.80854e-08 Final line search alpha, max atom move = 1 7.80854e-08 Iterations, force evaluations = 734 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.015 | 2.015 | 2.015 | 0.0 | 94.66 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.04 Comm | 0.023621 | 0.023621 | 0.023621 | 0.0 | 1.11 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.05 Other | | 0.08779 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1164120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164120 -2.7564635 -2.7564635 1.4481121 -0.48755598 0.26281207 4.5690803 -2.7564635 0 1164200 -2.7564727 -2.7564727 0.11893128 -0.082201597 0.28953376 0.14946169 -2.7564727 0 1164300 -2.756473 -2.756473 0.010352805 0.0057626214 0.033985352 -0.0086895596 -2.756473 0 1164400 -2.756473 -2.756473 -0.0011798302 -0.0050460489 0.0091244884 -0.00761793 -2.756473 0 1164500 -2.756473 -2.756473 0.00048914054 0.00043086406 -0.00039058198 0.0014271395 -2.756473 0 1164600 -2.756473 -2.756473 9.9406186e-06 -4.0557279e-05 2.1693291e-05 4.8685844e-05 -2.756473 0 1164676 -2.756473 -2.756473 4.8317198e-06 1.617901e-05 -3.9118389e-06 2.2279885e-06 -2.756473 0 Loop time of 2.32343 on 1 procs for 556 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75646350588 -2.7564729577 -2.7564729577 Force two-norm initial, final = 0.00659672 2.34824e-08 Force max component initial, final = 0.00635165 2.2494e-08 Final line search alpha, max atom move = 1 2.2494e-08 Iterations, force evaluations = 556 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1474 | 2.1474 | 2.1474 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 0.90 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.05 Other | | 0.1538 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164676 -2.7563225 -2.7563225 0.24744911 -0.21221945 -0.41190574 1.3664725 -2.7563225 0 1164700 -2.7563236 -2.7563236 0.034959828 0.099069807 0.17000504 -0.16419537 -2.7563236 0 1164800 -2.7563237 -2.7563237 0.013572065 -0.016310946 0.049820894 0.0072062459 -2.7563237 0 1164900 -2.7563237 -2.7563237 0.0015353386 -0.00014052922 0.00079765161 0.0039488935 -2.7563237 0 1165000 -2.7563237 -2.7563237 0.0014066467 0.0033321871 -0.00082912235 0.0017168755 -2.7563237 0 1165100 -2.7563237 -2.7563237 7.4596943e-05 0.00024898408 0.00019949953 -0.00022469278 -2.7563237 0 1165111 -2.7563237 -2.7563237 -0.00016154695 -8.4854573e-05 1.467261e-07 -0.00039993301 -2.7563237 0 Loop time of 1.71822 on 1 procs for 435 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75632251945 -2.75632373629 -2.75632373629 Force two-norm initial, final = 0.00209927 6.75119e-07 Force max component initial, final = 0.00189981 5.56022e-07 Final line search alpha, max atom move = 1 5.56022e-07 Iterations, force evaluations = 435 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6489 | 1.6489 | 1.6489 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 0.82 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.04 Other | | 0.05436 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165111 -2.7563796 -2.7563796 -0.22210594 0.093574806 -0.055362575 -0.70453004 -2.7563796 0 1165200 -2.7563799 -2.7563799 0.018783433 0.015876802 0.039170527 0.0013029692 -2.7563799 0 1165300 -2.7563799 -2.7563799 0.00042233204 0.001339169 -0.00099420838 0.00092203553 -2.7563799 0 1165400 -2.7563799 -2.7563799 0.00012049376 -0.00013213445 0.00018923408 0.00030438164 -2.7563799 0 1165466 -2.7563799 -2.7563799 -2.298e-07 -3.5257532e-07 -2.2039188e-07 -1.164328e-07 -2.7563799 0 Loop time of 1.57391 on 1 procs for 355 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75637962796 -2.75637985788 -2.75637985788 Force two-norm initial, final = 0.00102101 2.98542e-08 Force max component initial, final = 0.000979538 6.22725e-09 Final line search alpha, max atom move = 0.5 3.11362e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 0.74 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.04 Other | | 0.1313 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165466 -2.7566351 -2.7566351 -1.024039 0.36945159 -0.20361722 -3.2379513 -2.7566351 0 1165500 -2.7566399 -2.7566399 -0.10536527 0.035078629 -0.23970834 -0.11146609 -2.7566399 0 1165600 -2.7566401 -2.7566401 0.0024911572 0.0034545643 0.0001119454 0.0039069618 -2.7566401 0 1165700 -2.7566401 -2.7566401 -0.00028879732 0.00080086664 -0.0046639784 0.0029967198 -2.7566401 0 1165800 -2.7566401 -2.7566401 -0.00011742413 -4.2376064e-06 -0.00016031171 -0.00018772306 -2.7566401 0 1165900 -2.7566401 -2.7566401 -3.8333887e-06 1.8762675e-05 -1.0424217e-05 -1.9838624e-05 -2.7566401 0 1166000 -2.7566401 -2.7566401 9.6549514e-07 3.1057087e-06 2.8814759e-07 -4.9737088e-07 -2.7566401 0 1166100 -2.7566401 -2.7566401 1.6976365e-08 2.2565155e-09 1.9542995e-08 2.9129586e-08 -2.7566401 0 1166171 -2.7566401 -2.7566401 -1.400801e-10 5.1440629e-09 -1.9532763e-09 -3.6110269e-09 -2.7566401 0 Loop time of 2.10424 on 1 procs for 705 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75663512393 -2.75664010965 -2.75664010965 Force two-norm initial, final = 0.00467919 1.00511e-11 Force max component initial, final = 0.00450177 7.15118e-12 Final line search alpha, max atom move = 0.5 3.57559e-12 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9901 | 1.9901 | 1.9901 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Other | | 0.09216 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166171 -2.7570914 -2.7570914 -1.8086981 0.62542627 -0.34876443 -5.7027563 -2.7570914 0 1166200 -2.7571062 -2.7571062 0.060783683 0.061237059 0.30797001 -0.18685602 -2.7571062 0 1166300 -2.7571071 -2.7571071 -0.0038251316 0.0010077337 -0.014121601 0.0016384726 -2.7571071 0 1166400 -2.7571071 -2.7571071 0.010517855 0.0058264775 0.019456688 0.0062704004 -2.7571071 0 1166500 -2.7571071 -2.7571071 -6.6728016e-05 -9.8197413e-05 -6.8380348e-06 -9.5148599e-05 -2.7571071 0 1166534 -2.7571071 -2.7571071 4.4673607e-07 5.7657293e-07 -3.1793942e-07 1.0815747e-06 -2.7571071 0 Loop time of 0.986772 on 1 procs for 363 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75709136483 -2.75710714718 -2.75710714718 Force two-norm initial, final = 0.00823718 3.51236e-08 Force max component initial, final = 0.00792793 8.03281e-09 Final line search alpha, max atom move = 0.5 4.01641e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92413 | 0.92413 | 0.92413 | 0.0 | 93.65 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.08 Comm | 0.011461 | 0.011461 | 0.011461 | 0.0 | 1.16 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.06 Other | | 0.04969 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1166534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166534 -2.7577525 -2.7577525 -2.5765573 0.85347086 -0.49135034 -8.0917924 -2.7577525 0 1166600 -2.7577833 -2.7577833 0.15668199 -0.18944913 -0.25354739 0.91304249 -2.7577833 0 1166700 -2.7577848 -2.7577848 0.026397508 -0.17784063 0.084068084 0.17296507 -2.7577848 0 1166800 -2.7577849 -2.7577849 0.0056994006 -0.067180816 0.084457561 -0.00017854344 -2.7577849 0 1166900 -2.7577849 -2.7577849 0.0053817238 -0.0058699416 0.0034691263 0.018545987 -2.7577849 0 1167000 -2.7577849 -2.7577849 0.0099208047 0.0095997631 0.0082922103 0.011870441 -2.7577849 0 1167100 -2.7577849 -2.7577849 0.00089284471 0.0029184891 0.00088140234 -0.0011213573 -2.7577849 0 1167200 -2.7577849 -2.7577849 0.00016852739 0.00014396456 0.0010155247 -0.00065390713 -2.7577849 0 1167291 -2.7577849 -2.7577849 7.2545764e-05 8.9984291e-05 2.8476538e-05 9.9176462e-05 -2.7577849 0 Loop time of 1.92226 on 1 procs for 757 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75775249002 -2.75778493138 -2.75778493138 Force two-norm initial, final = 0.0116839 2.95612e-07 Force max component initial, final = 0.0112474 1.37853e-07 Final line search alpha, max atom move = 1 1.37853e-07 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8095 | 1.8095 | 1.8095 | 0.0 | 94.14 Neigh | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Comm | 0.035569 | 0.035569 | 0.035569 | 0.0 | 1.85 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.06 Other | | 0.07485 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1167291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167291 -2.7586245 -2.7586245 -2.9714059 1.4886582 -0.54077426 -9.8621015 -2.7586245 0 1167300 -2.7586648 -2.7586648 -3.0505703 -7.2323426 0.047625129 -1.9669934 -2.7586648 0 1167400 -2.7586757 -2.7586757 0.27808401 0.50983472 0.40775057 -0.083333266 -2.7586757 0 1167500 -2.7586768 -2.7586768 0.0053305182 0.068835278 -0.08847635 0.035632627 -2.7586768 0 1167600 -2.758677 -2.758677 -0.073617468 -0.13174803 -0.090720944 0.0016165679 -2.758677 0 1167700 -2.758677 -2.758677 0.0063949417 0.0078313655 0.0099668489 0.0013866106 -2.758677 0 1167800 -2.758677 -2.758677 9.7232391e-05 0.001681589 0.0043908862 -0.0057807779 -2.758677 0 1167900 -2.758677 -2.758677 -6.3946468e-05 2.2086348e-05 0.00015032866 -0.00036425441 -2.758677 0 1168000 -2.758677 -2.758677 -2.2050007e-06 2.6834081e-06 1.0412012e-06 -1.0339611e-05 -2.758677 0 1168048 -2.758677 -2.758677 3.2006065e-10 -3.3881219e-08 1.9476849e-08 1.5364552e-08 -2.758677 0 Loop time of 1.99041 on 1 procs for 757 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75862450196 -2.75867703703 -2.75867703703 Force two-norm initial, final = 0.014348 1.19903e-09 Force max component initial, final = 0.013705 2.92425e-10 Final line search alpha, max atom move = 0.5 1.46213e-10 Iterations, force evaluations = 757 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8779 | 1.8779 | 1.8779 | 0.0 | 94.35 Neigh | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.04 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 1.21 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.06 Other | | 0.08605 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168048 -2.7597148 -2.7597148 -3.6975482 1.6241676 -0.67818763 -12.038625 -2.7597148 0 1168100 -2.7597862 -2.7597862 -0.10048822 -0.40908509 -0.2816331 0.38925351 -2.7597862 0 1168200 -2.7597923 -2.7597923 -0.065769216 -0.11210451 0.13545609 -0.22065923 -2.7597923 0 1168300 -2.7597927 -2.7597927 -0.046512245 0.0093284704 -0.057748963 -0.091116243 -2.7597927 0 1168400 -2.7597928 -2.7597928 0.0041358923 0.0012611191 -0.0052572251 0.016403783 -2.7597928 0 1168500 -2.7597928 -2.7597928 -0.031616205 -0.03884658 -0.029765994 -0.02623604 -2.7597928 0 1168600 -2.7597928 -2.7597928 -0.004603895 -0.0060220431 -0.0054907135 -0.0022989284 -2.7597928 0 1168700 -2.7597928 -2.7597928 -0.00066796467 -0.00087631064 -0.0010657758 -6.1807591e-05 -2.7597928 0 1168764 -2.7597928 -2.7597928 7.5313514e-06 7.8752679e-06 2.4026733e-05 -9.3079464e-06 -2.7597928 0 Loop time of 2.95491 on 1 procs for 716 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75971480573 -2.75979276189 -2.75979276189 Force two-norm initial, final = 0.017473 7.38559e-08 Force max component initial, final = 0.0167248 3.33698e-08 Final line search alpha, max atom move = 0.5 1.66849e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.78 | 2.78 | 2.78 | 0.0 | 94.08 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.03 Comm | 0.055417 | 0.055417 | 0.055417 | 0.0 | 1.88 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.04 Other | | 0.1173 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1168764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168764 -2.7610071 -2.7610071 -4.5144453 1.5697147 -0.75962263 -14.353428 -2.7610071 0 1168800 -2.7611094 -2.7611094 -1.3671331 -1.3496401 -1.0716463 -1.6801128 -2.7611094 0 1168900 -2.7611149 -2.7611149 0.094697217 0.3784693 0.095249614 -0.18962726 -2.7611149 0 1169000 -2.7611157 -2.7611157 0.043403142 -0.036430303 0.27433646 -0.10769673 -2.7611157 0 1169100 -2.7611161 -2.7611161 -0.026021348 0.020218642 -0.039800239 -0.058482447 -2.7611161 0 1169200 -2.7611162 -2.7611162 0.020263252 0.016377628 0.018915315 0.025496814 -2.7611162 0 1169300 -2.7611162 -2.7611162 0.00026182025 0.00015221135 0.00041823507 0.00021501433 -2.7611162 0 1169386 -2.7611162 -2.7611162 -0.00064208133 -0.00082618338 -0.0003558381 -0.00074422251 -2.7611162 0 Loop time of 2.42069 on 1 procs for 622 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76100708366 -2.7611161848 -2.7611161848 Force two-norm initial, final = 0.0207337 1.63337e-06 Force max component initial, final = 0.0199341 1.14687e-06 Final line search alpha, max atom move = 1 1.14687e-06 Iterations, force evaluations = 622 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2897 | 2.2897 | 2.2897 | 0.0 | 94.59 Neigh | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.08 Comm | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.98 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.05 Other | | 0.1039 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1169386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169386 -2.7624942 -2.7624942 -5.7682149 0.48421296 -1.2794249 -16.509433 -2.7624942 0 1169400 -2.7626149 -2.7626149 -2.2850826 -4.1334653 3.9027586 -6.6245412 -2.7626149 0 1169500 -2.7626353 -2.7626353 0.22975979 -0.35431136 0.98138904 0.062201704 -2.7626353 0 1169600 -2.7626371 -2.7626371 -0.025273361 -0.12611227 0.078240333 -0.027948146 -2.7626371 0 1169700 -2.7626371 -2.7626371 -0.022930329 -0.040906375 -0.0059195156 -0.021965096 -2.7626371 0 1169800 -2.7626371 -2.7626371 -0.018704215 -0.02412351 -0.024789265 -0.0071998692 -2.7626371 0 1169900 -2.7626372 -2.7626372 0.014409986 0.023494579 0.014671004 0.0050643734 -2.7626372 0 1170000 -2.7626372 -2.7626372 -0.0005978023 -0.00040850887 -0.0010805583 -0.00030433971 -2.7626372 0 1170092 -2.7626372 -2.7626372 -4.1940292e-06 -3.6763231e-06 -3.6598826e-06 -5.2458819e-06 -2.7626372 0 Loop time of 2.8899 on 1 procs for 706 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76249420694 -2.7626371563 -2.7626371563 Force two-norm initial, final = 0.0237326 1.48171e-07 Force max component initial, final = 0.0229194 2.6097e-08 Final line search alpha, max atom move = 0.5 1.30485e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7062 | 2.7062 | 2.7062 | 0.0 | 93.64 Neigh | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.03 Comm | 0.046993 | 0.046993 | 0.046993 | 0.0 | 1.63 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.04 Other | | 0.1344 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170092 -2.7641296 -2.7641296 -5.7602242 0.6374278 -1.0441132 -16.873987 -2.7641296 0 1170100 -2.7642375 -2.7642375 -3.1183649 1.4784041 -3.1177623 -7.7157364 -2.7642375 0 1170200 -2.7642857 -2.7642857 0.0010043004 0.14218315 -0.023979143 -0.11519111 -2.7642857 0 1170300 -2.764286 -2.764286 0.011412569 0.0088200275 -0.0046149057 0.030032584 -2.764286 0 1170400 -2.764286 -2.764286 -0.0049404218 -0.001402276 -0.0084577436 -0.0049612458 -2.764286 0 1170500 -2.764286 -2.764286 7.2430588e-05 0.001712566 -0.00073980241 -0.00075547179 -2.764286 0 1170600 -2.764286 -2.764286 -6.9092185e-06 -7.1077074e-05 -2.1723649e-05 7.2073068e-05 -2.764286 0 1170682 -2.764286 -2.764286 2.7382002e-07 6.1204816e-07 -1.0834415e-06 1.2928534e-06 -2.764286 0 Loop time of 1.94112 on 1 procs for 590 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76412962476 -2.76428596576 -2.76428596576 Force two-norm initial, final = 0.0242807 2.49822e-09 Force max component initial, final = 0.0234144 1.79404e-09 Final line search alpha, max atom move = 1 1.79404e-09 Iterations, force evaluations = 590 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8602 | 1.8602 | 1.8602 | 0.0 | 95.83 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.04 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 1.04 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.05 Other | | 0.05877 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1170682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170682 -2.7657881 -2.7657881 -5.1900437 1.3990883 -0.95950318 -16.009716 -2.7657881 0 1170700 -2.7659189 -2.7659189 0.026093236 -3.4881859 3.9408117 -0.37434614 -2.7659189 0 1170800 -2.765939 -2.765939 0.08378045 0.081766494 0.098650573 0.070924283 -2.765939 0 1170900 -2.7659391 -2.7659391 -0.012588235 -0.019020782 -0.0094213949 -0.0093225288 -2.7659391 0 1171000 -2.7659391 -2.7659391 0.00061588638 0.0010590103 0.00075119612 3.7452738e-05 -2.7659391 0 1171038 -2.7659391 -2.7659391 4.0318903e-07 -9.7665015e-08 3.4993689e-07 9.5729522e-07 -2.7659391 0 Loop time of 0.763875 on 1 procs for 356 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 = -2.76578809698 -2.76593914662 -2.76593914662 Force two-norm initial, final = 0.0231465 6.55078e-08 Force max component initial, final = 0.0222047 1.23212e-08 Final line search alpha, max atom move = 0.5 6.16062e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71669 | 0.71669 | 0.71669 | 0.0 | 93.82 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.11 Comm | 0.011435 | 0.011435 | 0.011435 | 0.0 | 1.50 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.08 Other | | 0.03418 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1171038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171038 -2.7673057 -2.7673057 -4.9551064 0.54262432 -0.83425139 -14.573692 -2.7673057 0 1171100 -2.7674205 -2.7674205 0.31099055 0.29289104 0.50154128 0.13853932 -2.7674205 0 1171200 -2.7674241 -2.7674241 -0.11061285 -0.21586272 0.0058801261 -0.12185594 -2.7674241 0 1171300 -2.7674244 -2.7674244 -0.0036183989 0.054477654 -0.13530562 0.069972765 -2.7674244 0 1171400 -2.7674245 -2.7674245 -0.0058339012 0.016362313 -0.047365074 0.013501058 -2.7674245 0 1171500 -2.7674245 -2.7674245 0.00016975038 0.0010280578 0.00073276153 -0.0012515682 -2.7674245 0 1171600 -2.7674245 -2.7674245 -0.00023504022 -0.00016682776 -0.00016065816 -0.00037763472 -2.7674245 0 1171629 -2.7674245 -2.7674245 0.00018133331 0.00021626902 0.00018515015 0.00014258076 -2.7674245 0 Loop time of 1.44029 on 1 procs for 591 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76730573648 -2.76742448391 -2.76742448391 Force two-norm initial, final = 0.0209796 4.41865e-07 Force max component initial, final = 0.0202042 2.99668e-07 Final line search alpha, max atom move = 1 2.99668e-07 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 94.72 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.08 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 1.30 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.0551 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1171629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171629 -2.7684319 -2.7684319 -3.7739416 -0.4492628 -0.38532879 -10.487233 -2.7684319 0 1171700 -2.7684901 -2.7684901 0.22908929 0.67300788 0.34538144 -0.33112143 -2.7684901 0 1171800 -2.768492 -2.768492 0.05754851 -0.018860733 0.16324633 0.028259936 -2.768492 0 1171900 -2.7684923 -2.7684923 0.015375822 0.0024793389 0.030514803 0.013133323 -2.7684923 0 1172000 -2.7684923 -2.7684923 0.028803249 0.017629219 0.059811654 0.0089688745 -2.7684923 0 1172100 -2.7684923 -2.7684923 -0.01298869 -0.017164779 -0.013153705 -0.0086475874 -2.7684923 0 1172200 -2.7684923 -2.7684923 0.0069892084 0.0096255893 0.0054568152 0.0058852207 -2.7684923 0 1172300 -2.7684923 -2.7684923 -0.001337448 -8.9008054e-05 -0.0023383319 -0.0015850041 -2.7684923 0 1172349 -2.7684923 -2.7684923 1.3189203e-05 6.7040627e-06 4.8457074e-05 -1.5593528e-05 -2.7684923 0 Loop time of 1.94614 on 1 procs for 720 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76843186306 -2.76849231108 -2.76849231108 Force two-norm initial, final = 0.0150917 2.59582e-07 Force max component initial, final = 0.0145333 6.71361e-08 Final line search alpha, max atom move = 0.5 3.3568e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8494 | 1.8494 | 1.8494 | 0.0 | 95.03 Neigh | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.04 Comm | 0.029658 | 0.029658 | 0.029658 | 0.0 | 1.52 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.06502 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172349 -2.7688955 -2.7688955 -1.4290679 -0.55076854 0.30073617 -4.0371713 -2.7688955 0 1172400 -2.7689039 -2.7689039 -0.048664878 -0.033641352 -0.11771389 0.0053606127 -2.7689039 0 1172500 -2.7689042 -2.7689042 -0.018659154 -0.010207275 0.0026389632 -0.048409151 -2.7689042 0 1172600 -2.7689042 -2.7689042 0.0008860516 0.0015653109 -0.001261139 0.0023539828 -2.7689042 0 1172700 -2.7689042 -2.7689042 -5.1821614e-05 -9.8154421e-05 8.896225e-07 -5.8200045e-05 -2.7689042 0 1172717 -2.7689042 -2.7689042 7.0498944e-05 6.1415368e-05 7.803373e-05 7.2047734e-05 -2.7689042 0 Loop time of 1.10111 on 1 procs for 368 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76889554795 -2.76890418066 -2.76890418066 Force two-norm initial, final = 0.00586665 1.74793e-07 Force max component initial, final = 0.00559326 1.08099e-07 Final line search alpha, max atom move = 0.5 5.40497e-08 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011281 | 0.011281 | 0.011281 | 0.0 | 1.02 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.07887 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1172717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172717 -2.7685768 -2.7685768 1.3482015 -0.6542641 1.0858321 3.6130363 -2.7685768 0 1172800 -2.7685834 -2.7685834 0.11078377 0.11501381 0.21537185 0.0019656597 -2.7685834 0 1172900 -2.7685836 -2.7685836 -0.041011444 -0.088162742 -0.034796694 -7.4896938e-05 -2.7685836 0 1173000 -2.7685836 -2.7685836 0.0083388641 0.016688045 0.013248107 -0.0049195594 -2.7685836 0 1173100 -2.7685836 -2.7685836 -0.00025390353 0.010238439 -0.016914509 0.0059143592 -2.7685836 0 1173200 -2.7685836 -2.7685836 -0.0025517368 -0.0038910987 -0.0012056977 -0.002558414 -2.7685836 0 1173300 -2.7685836 -2.7685836 -0.0004434732 -0.0011756817 0.00028377021 -0.00043850815 -2.7685836 0 1173400 -2.7685836 -2.7685836 0.00029350833 0.0012406017 -0.00047834967 0.00011827297 -2.7685836 0 1173421 -2.7685836 -2.7685836 -1.0093946e-05 2.4904286e-05 -4.458129e-05 -1.0604835e-05 -2.7685836 0 Loop time of 2.3066 on 1 procs for 704 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76857682914 -2.76858358862 -2.76858358862 Force two-norm initial, final = 0.00548511 1.37704e-07 Force max component initial, final = 0.00500516 6.17612e-08 Final line search alpha, max atom move = 0.5 3.08806e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1724 | 2.1724 | 2.1724 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024592 | 0.024592 | 0.024592 | 0.0 | 1.07 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.05 Other | | 0.1082 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173421 -2.7675881 -2.7675881 3.5475543 -1.5034795 1.6595767 10.486566 -2.7675881 0 1173500 -2.7676404 -2.7676404 0.076665079 0.55281515 0.028800648 -0.35162056 -2.7676404 0 1173600 -2.7676416 -2.7676416 0.011466723 0.0098474228 0.041747318 -0.017194573 -2.7676416 0 1173700 -2.7676416 -2.7676416 0.0032637448 -0.011458243 0.040225719 -0.018976242 -2.7676416 0 1173800 -2.7676416 -2.7676416 -0.0021191127 0.015329921 -0.013903649 -0.0077836101 -2.7676416 0 1173900 -2.7676416 -2.7676416 -0.0023347721 -0.00050963885 -0.0041520287 -0.0023426486 -2.7676416 0 1173982 -2.7676416 -2.7676416 1.0744854e-05 -1.0248675e-06 5.4209911e-05 -2.0950482e-05 -2.7676416 0 Loop time of 1.65496 on 1 procs for 561 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76758810512 -2.76764158209 -2.76764158209 Force two-norm initial, final = 0.015393 1.30369e-07 Force max component initial, final = 0.0145284 7.51155e-08 Final line search alpha, max atom move = 1 7.51155e-08 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5749 | 1.5749 | 1.5749 | 0.0 | 95.16 Neigh | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.11 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 1.19 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.05739 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1173982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173982 -2.7661999 -2.7661999 5.1591555 -1.7961526 2.0285947 15.245024 -2.7661999 0 1174000 -2.7662902 -2.7662902 -2.3507179 0.45121717 -3.4996813 -4.0036897 -2.7662902 0 1174100 -2.7663071 -2.7663071 0.11457352 -0.062674687 0.21405209 0.19234316 -2.7663071 0 1174200 -2.7663077 -2.7663077 0.022204006 0.016247968 0.04198663 0.0083774196 -2.7663077 0 1174300 -2.7663077 -2.7663077 -0.00099818754 -0.022926591 0.035165367 -0.015233338 -2.7663077 0 1174400 -2.7663077 -2.7663077 0.00027887181 -0.00025796291 -0.0011321193 0.0022266977 -2.7663077 0 1174500 -2.7663077 -2.7663077 -0.0012644415 0.00097288656 -0.0021448467 -0.0026213644 -2.7663077 0 1174600 -2.7663077 -2.7663077 1.1137295e-05 6.5090789e-06 1.9818797e-05 7.0840101e-06 -2.7663077 0 1174700 -2.7663077 -2.7663077 3.6568413e-06 5.6171038e-07 6.417401e-06 3.9914125e-06 -2.7663077 0 1174800 -2.7663077 -2.7663077 -2.4058279e-07 -5.6042514e-07 -1.984309e-07 3.7107663e-08 -2.7663077 0 1174846 -2.7663077 -2.7663077 -4.7755336e-08 1.4878272e-07 2.4882456e-08 -3.1693119e-07 -2.7663077 0 Loop time of 2.67479 on 1 procs for 864 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76619994556 -2.76630771174 -2.76630771174 Force two-norm initial, final = 0.0222305 5.2369e-10 Force max component initial, final = 0.0211257 4.39155e-10 Final line search alpha, max atom move = 1 4.39155e-10 Iterations, force evaluations = 864 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4807 | 2.4807 | 2.4807 | 0.0 | 92.74 Neigh | 0.0034978 | 0.0034978 | 0.0034978 | 0.0 | 0.13 Comm | 0.028622 | 0.028622 | 0.028622 | 0.0 | 1.07 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.05 Other | | 0.1603 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1174846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174846 -2.7646843 -2.7646843 6.0413871 -1.4872079 2.1253241 17.486045 -2.7646843 0 1174900 -2.7648141 -2.7648141 0.17890126 0.5628028 0.0092207474 -0.035319772 -2.7648141 0 1175000 -2.7648208 -2.7648208 -0.12367769 -0.19961857 0.018617258 -0.19003177 -2.7648208 0 1175100 -2.7648214 -2.7648214 0.11663278 0.089367556 0.15713726 0.10339353 -2.7648214 0 1175200 -2.7648215 -2.7648215 -0.0025759187 -0.0036627145 -0.0036921054 -0.00037293627 -2.7648215 0 1175300 -2.7648215 -2.7648215 0.011106504 -0.018728261 0.023434326 0.028613445 -2.7648215 0 1175400 -2.7648215 -2.7648215 -0.0028138934 -0.0028810576 -0.0090830965 0.0035224739 -2.7648215 0 1175500 -2.7648215 -2.7648215 0.0027237735 0.0065070867 -0.0017942729 0.0034585067 -2.7648215 0 1175600 -2.7648215 -2.7648215 -0.00018562867 0.00057041884 -0.00058073645 -0.00054656839 -2.7648215 0 1175700 -2.7648215 -2.7648215 4.6007668e-05 0.00012454381 9.8907736e-05 -8.5428546e-05 -2.7648215 0 1175760 -2.7648215 -2.7648215 -4.6353097e-07 -6.6126897e-06 0.00013865429 -0.00013343219 -2.7648215 0 Loop time of 2.92294 on 1 procs for 914 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76468427579 -2.76482150171 -2.76482150171 Force two-norm initial, final = 0.0253777 2.69551e-07 Force max component initial, final = 0.0242393 1.92267e-07 Final line search alpha, max atom move = 1 1.92267e-07 Iterations, force evaluations = 914 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6922 | 2.6922 | 2.6922 | 0.0 | 92.11 Neigh | 0.0036402 | 0.0036402 | 0.0036402 | 0.0 | 0.12 Comm | 0.074984 | 0.074984 | 0.074984 | 0.0 | 2.57 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.05 Other | | 0.1503 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1175760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175760 -2.7657618 -2.7657618 -3.4643303 -0.71865003 0.40293518 -10.077276 -2.7657618 0 1175800 -2.765814 -2.765814 -0.067082204 -0.23579556 -0.29268084 0.32722978 -2.765814 0 1175900 -2.7658154 -2.7658154 0.016144346 0.018995501 0.017639787 0.011797752 -2.7658154 0 1176000 -2.7658154 -2.7658154 -0.0041628237 -0.0015490346 -0.002072295 -0.0088671416 -2.7658154 0 1176100 -2.7658154 -2.7658154 -1.2355559e-05 -7.8590356e-05 -9.596379e-05 0.00013748747 -2.7658154 0 1176200 -2.7658154 -2.7658154 3.8750434e-06 7.5776177e-06 1.5408783e-06 2.5066343e-06 -2.7658154 0 1176234 -2.7658154 -2.7658154 6.8305089e-08 8.0391453e-07 -2.2722015e-07 -3.7177911e-07 -2.7658154 0 Loop time of 1.60864 on 1 procs for 474 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76576178518 -2.76581541196 -2.76581541196 Force two-norm initial, final = 0.0145154 1.87274e-09 Force max component initial, final = 0.0139748 1.11455e-09 Final line search alpha, max atom move = 0.5 5.57276e-10 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 95.59 Neigh | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.07 Comm | 0.026537 | 0.026537 | 0.026537 | 0.0 | 1.65 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.04 Other | | 0.04232 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1176234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176234 -2.7642728 -2.7642728 5.6039625 -2.21249 2.3792581 16.645119 -2.7642728 0 1176300 -2.7643929 -2.7643929 0.13541296 -0.20930345 -0.55150487 1.1670472 -2.7643929 0 1176400 -2.7643967 -2.7643967 0.022214304 -0.034500812 -0.10582094 0.20696467 -2.7643967 0 1176500 -2.7643968 -2.7643968 -0.02483996 -0.061171792 -0.002253919 -0.011094171 -2.7643968 0 1176600 -2.7643969 -2.7643969 -0.033766096 -0.041724141 -0.025017592 -0.034556554 -2.7643969 0 1176700 -2.7643969 -2.7643969 0.00022053471 -0.00013328834 -0.01056163 0.011356522 -2.7643969 0 1176800 -2.7643969 -2.7643969 0.00068133497 0.00065667382 0.0009050327 0.00048229839 -2.7643969 0 1176825 -2.7643969 -2.7643969 0.00018484476 -7.7002509e-05 0.00015470582 0.00047683096 -2.7643969 0 Loop time of 2.30702 on 1 procs for 591 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76427275751 -2.76439686474 -2.76439686474 Force two-norm initial, final = 0.0243303 9.19891e-07 Force max component initial, final = 0.0230768 6.61043e-07 Final line search alpha, max atom move = 1 6.61043e-07 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1693 | 2.1693 | 2.1693 | 0.0 | 94.03 Neigh | 0.0028138 | 0.0028138 | 0.0028138 | 0.0 | 0.12 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 1.49 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.05 Other | | 0.09929 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1176825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176825 -2.7629601 -2.7629601 5.2681884 -2.0334257 2.1175744 15.720417 -2.7629601 0 1176900 -2.7630661 -2.7630661 -0.56519041 -0.96073382 -0.22357819 -0.51125923 -2.7630661 0 1177000 -2.7630695 -2.7630695 0.019437397 0.19332391 -0.11318765 -0.021824072 -2.7630695 0 1177100 -2.7630697 -2.7630697 0.025214798 -0.027318313 0.054931172 0.048031535 -2.7630697 0 1177200 -2.7630697 -2.7630697 0.040704118 -0.0028620788 0.02003039 0.10494404 -2.7630697 0 1177300 -2.7630697 -2.7630697 0.0070411691 0.0091634498 0.00894162 0.0030184375 -2.7630697 0 1177400 -2.7630697 -2.7630697 -7.6239323e-07 9.4150089e-05 4.6469544e-05 -0.00014290681 -2.7630697 0 1177500 -2.7630697 -2.7630697 -1.3652238e-06 3.8225891e-07 -4.3804172e-07 -4.0398887e-06 -2.7630697 0 1177530 -2.7630697 -2.7630697 -3.6152446e-08 1.7661292e-06 -1.4810694e-06 -3.9351719e-07 -2.7630697 0 Loop time of 2.18039 on 1 procs for 705 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76296012013 -2.76306969606 -2.76306969606 Force two-norm initial, final = 0.0229369 3.43979e-09 Force max component initial, final = 0.021803 2.4506e-09 Final line search alpha, max atom move = 0.5 1.2253e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0554 | 2.0554 | 2.0554 | 0.0 | 94.27 Neigh | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.14 Comm | 0.048965 | 0.048965 | 0.048965 | 0.0 | 2.25 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.06 Other | | 0.07155 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1177530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177530 -2.7618262 -2.7618262 4.4301904 -2.101068 1.6359587 13.755681 -2.7618262 0 1177600 -2.7619092 -2.7619092 0.73350189 0.52773852 0.87140997 0.80135718 -2.7619092 0 1177700 -2.7619102 -2.7619102 -0.01289468 0.15050097 -0.11951209 -0.069672917 -2.7619102 0 1177800 -2.7619102 -2.7619102 -0.00054528366 -0.014328157 0.0052335697 0.0074587365 -2.7619102 0 1177900 -2.7619102 -2.7619102 0.0007088881 -0.0084332264 0.014388157 -0.0038282664 -2.7619102 0 1178000 -2.7619102 -2.7619102 0.0011249421 0.0017405118 0.00042453986 0.0012097746 -2.7619102 0 1178100 -2.7619102 -2.7619102 0.00044470866 -0.0010915627 0.0016403619 0.0007853268 -2.7619102 0 1178200 -2.7619102 -2.7619102 -6.8453766e-06 3.6167979e-05 -4.6022402e-05 -1.0681706e-05 -2.7619102 0 1178237 -2.7619102 -2.7619102 1.2121268e-07 -4.1972428e-07 1.686108e-07 6.1475152e-07 -2.7619102 0 Loop time of 2.33641 on 1 procs for 707 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76182619862 -2.76191023155 -2.76191023155 Force two-norm initial, final = 0.0200872 2.1529e-08 Force max component initial, final = 0.019085 5.79367e-09 Final line search alpha, max atom move = 0.5 2.89683e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.22 | 2.22 | 2.22 | 0.0 | 95.02 Neigh | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.07 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 1.07 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.06 Other | | 0.08824 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1178237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178237 -2.7609062 -2.7609062 3.9516193 -1.4376313 1.816318 11.476171 -2.7609062 0 1178300 -2.7609598 -2.7609598 0.44509652 0.027847748 0.9182725 0.38916932 -2.7609598 0 1178400 -2.7609636 -2.7609636 0.24913178 0.19093646 0.48082242 0.075636466 -2.7609636 0 1178500 -2.7609644 -2.7609644 0.083365316 0.1109302 0.014198869 0.12496688 -2.7609644 0 1178600 -2.7609648 -2.7609648 0.011812537 0.0030440728 0.011223511 0.021170026 -2.7609648 0 1178700 -2.7609648 -2.7609648 -0.0025857273 -0.00082739591 -0.0027520223 -0.0041777637 -2.7609648 0 1178800 -2.7609648 -2.7609648 -6.8547616e-05 -0.00031269769 0.0001899783 -8.2923452e-05 -2.7609648 0 1178900 -2.7609648 -2.7609648 2.184494e-06 1.9981867e-06 1.7924407e-06 2.7628546e-06 -2.7609648 0 1178905 -2.7609648 -2.7609648 -2.4130631e-06 -4.5041666e-06 -2.1944835e-06 -5.4053911e-07 -2.7609648 0 Loop time of 1.67824 on 1 procs for 668 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76090620534 -2.76096481117 -2.76096481117 Force two-norm initial, final = 0.0167785 7.23947e-09 Force max component initial, final = 0.0159276 6.25335e-09 Final line search alpha, max atom move = 1 6.25335e-09 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.543 | 1.543 | 1.543 | 0.0 | 91.94 Neigh | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.13 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 1.37 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.06 Other | | 0.1088 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178905 -2.7602082 -2.7602082 3.2325938 -0.83758847 1.2891682 9.2462016 -2.7602082 0 1179000 -2.7602438 -2.7602438 0.27355256 0.19976606 0.28824971 0.33264191 -2.7602438 0 1179100 -2.7602447 -2.7602447 0.11010847 0.17470202 0.053930694 0.10169271 -2.7602447 0 1179200 -2.7602447 -2.7602447 0.04134176 0.035606007 0.055606692 0.032812583 -2.7602447 0 1179300 -2.7602447 -2.7602447 -0.0015713145 -0.029559818 0.018418726 0.0064271482 -2.7602447 0 1179400 -2.7602447 -2.7602447 -0.0068667766 -0.008984564 -0.004565601 -0.0070501647 -2.7602447 0 1179500 -2.7602447 -2.7602447 -0.00098920485 -0.0011829262 -0.0032120339 0.0014273456 -2.7602447 0 1179600 -2.7602447 -2.7602447 1.0251388e-06 -6.9353761e-06 9.2727542e-06 7.3803818e-07 -2.7602447 0 1179612 -2.7602447 -2.7602447 1.7543485e-08 8.4948882e-08 2.9919301e-08 -6.2237729e-08 -2.7602447 0 Loop time of 2.52403 on 1 procs for 707 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76020820512 -2.76024473522 -2.76024473522 Force two-norm initial, final = 0.0134031 6.61551e-09 Force max component initial, final = 0.0128363 1.5638e-09 Final line search alpha, max atom move = 0.5 7.81899e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3917 | 2.3917 | 2.3917 | 0.0 | 94.76 Neigh | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.07 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.04 Other | | 0.1074 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179612 -2.75973 -2.75973 1.9695591 -0.99206866 0.91175652 5.9889894 -2.75973 0 1179700 -2.7597461 -2.7597461 -0.14471504 -0.062700819 -0.024036361 -0.34740794 -2.7597461 0 1179800 -2.7597465 -2.7597465 -0.0045232487 -0.11882561 -0.027260794 0.13251666 -2.7597465 0 1179900 -2.7597465 -2.7597465 0.034854973 0.040747549 0.033293859 0.03052351 -2.7597465 0 1180000 -2.7597465 -2.7597465 -0.015787167 -0.01279892 -0.019971548 -0.014591032 -2.7597465 0 1180100 -2.7597465 -2.7597465 0.00084882872 -0.00017737997 -0.0034864246 0.0062102907 -2.7597465 0 1180200 -2.7597465 -2.7597465 0.0012889633 0.0012825707 0.0020731689 0.0005111502 -2.7597465 0 1180300 -2.7597465 -2.7597465 -0.0018803485 -0.0014453187 -0.00057257868 -0.0036231482 -2.7597465 0 1180400 -2.7597465 -2.7597465 -0.00017755965 -0.00026112058 0.00029333803 -0.00056489639 -2.7597465 0 1180476 -2.7597465 -2.7597465 1.6515386e-05 -3.4835486e-05 -2.3980243e-05 0.00010836189 -2.7597465 0 Loop time of 3.02424 on 1 procs for 864 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75972996122 -2.75974651717 -2.75974651717 Force two-norm initial, final = 0.00879266 1.70135e-07 Force max component initial, final = 0.0083164 1.50474e-07 Final line search alpha, max atom move = 1 1.50474e-07 Iterations, force evaluations = 864 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8429 | 2.8429 | 2.8429 | 0.0 | 94.00 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Comm | 0.045706 | 0.045706 | 0.045706 | 0.0 | 1.51 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.05 Other | | 0.133 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180476 -2.7594754 -2.7594754 0.70546844 -0.67047787 0.068258083 2.7186251 -2.7594754 0 1180500 -2.7594792 -2.7594792 -0.014296471 -0.01213182 0.19884338 -0.22960097 -2.7594792 0 1180600 -2.7594795 -2.7594795 -0.011811444 -0.0021573239 -0.0051638109 -0.028113198 -2.7594795 0 1180700 -2.7594795 -2.7594795 -0.0019956871 0.0012583705 -0.0051705968 -0.0020748349 -2.7594795 0 1180720 -2.7594795 -2.7594795 -7.1605633e-05 0.00023691192 -0.00056119002 0.0001094612 -2.7594795 0 Loop time of 1.19957 on 1 procs for 244 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7594753644 -2.75947947873 -2.75947947873 Force two-norm initial, final = 0.00404761 1.23841e-06 Force max component initial, final = 0.00377578 7.7946e-07 Final line search alpha, max atom move = 1 7.7946e-07 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.02 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.05735 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180720 -2.7594304 -2.7594304 0.19239772 -0.06264309 0.057616569 0.5822197 -2.7594304 0 1180800 -2.7594305 -2.7594305 0.01976065 0.014337239 -0.0139405 0.058885212 -2.7594305 0 1180900 -2.7594305 -2.7594305 -0.00097755252 -0.0053303027 -0.0013005156 0.0036981608 -2.7594305 0 1181000 -2.7594305 -2.7594305 -0.000920524 -0.00073447886 -0.0017112608 -0.00031583236 -2.7594305 0 1181100 -2.7594305 -2.7594305 0.00044278624 0.00067593432 0.0015219078 -0.00086948344 -2.7594305 0 1181133 -2.7594305 -2.7594305 2.4581403e-05 0.00027884047 6.2147498e-05 -0.00026724376 -2.7594305 0 Loop time of 1.91517 on 1 procs for 413 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75943035349 -2.75943051458 -2.75943051458 Force two-norm initial, final = 0.000843957 6.73356e-07 Force max component initial, final = 0.00080867 3.873e-07 Final line search alpha, max atom move = 1 3.873e-07 Iterations, force evaluations = 413 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 1.52 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.04 Other | | 0.05296 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1181133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181133 -2.7595973 -2.7595973 -0.65589283 0.28096683 -0.23359305 -2.0150523 -2.7595973 0 1181200 -2.7595992 -2.7595992 -0.017803006 -0.058993454 -0.065910748 0.071495185 -2.7595992 0 1181300 -2.7595992 -2.7595992 0.02432155 0.047698905 -0.0083075496 0.033573294 -2.7595992 0 1181400 -2.7595993 -2.7595993 -0.010198312 -0.01182863 -0.0073724424 -0.011393865 -2.7595993 0 1181500 -2.7595993 -2.7595993 0.00082138191 0.0027825591 -0.00070815859 0.00038974519 -2.7595993 0 1181600 -2.7595993 -2.7595993 0.00010751204 -0.00041617295 -0.00075206818 0.0014907772 -2.7595993 0 1181700 -2.7595993 -2.7595993 -0.00020539342 -0.0014316057 0.00023453132 0.00058089412 -2.7595993 0 1181800 -2.7595993 -2.7595993 -0.00028362636 -0.00052978511 -0.00039258447 7.149051e-05 -2.7595993 0 1181900 -2.7595993 -2.7595993 9.2097127e-05 -0.00017866375 0.00031348672 0.00014146841 -2.7595993 0 1182000 -2.7595993 -2.7595993 3.4158108e-05 -4.9457292e-06 8.602685e-05 2.1393204e-05 -2.7595993 0 1182100 -2.7595993 -2.7595993 -9.3936757e-06 -6.7314386e-06 -4.1828172e-06 -1.7266771e-05 -2.7595993 0 1182133 -2.7595993 -2.7595993 -9.4977949e-06 -2.1070823e-05 1.3543634e-06 -8.7769249e-06 -2.7595993 0 Loop time of 4.62622 on 1 procs for 1000 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75959730201 -2.75959925317 -2.75959925317 Force two-norm initial, final = 0.00293468 3.20073e-08 Force max component initial, final = 0.00279884 2.92649e-08 Final line search alpha, max atom move = 1 2.92649e-08 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3122 | 4.3122 | 4.3122 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 2.66 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.03 Other | | 0.1892 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1182133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182133 -2.7599761 -2.7599761 -1.4797115 0.60927513 -0.51898943 -4.5294202 -2.7599761 0 1182200 -2.759986 -2.759986 0.044688943 0.051892632 -0.026052303 0.1082265 -2.759986 0 1182300 -2.7599862 -2.7599862 -0.012433282 -0.033582238 0.0083800364 -0.012097645 -2.7599862 0 1182400 -2.7599862 -2.7599862 -0.0025016142 -0.0057388215 0.001992735 -0.0037587562 -2.7599862 0 1182500 -2.7599862 -2.7599862 -0.00022049295 -0.00022636283 -0.00033594607 -9.9169941e-05 -2.7599862 0 1182600 -2.7599862 -2.7599862 -3.4541195e-05 -4.8947479e-05 -3.9932407e-05 -1.47437e-05 -2.7599862 0 1182700 -2.7599862 -2.7599862 -9.4790153e-06 -7.7871193e-06 -1.1100937e-05 -9.5489892e-06 -2.7599862 0 1182784 -2.7599862 -2.7599862 4.8464932e-07 5.494155e-07 9.393115e-07 -3.4779028e-08 -2.7599862 0 Loop time of 2.90629 on 1 procs for 651 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75997608714 -2.75998615413 -2.75998615413 Force two-norm initial, final = 0.00659238 1.52091e-09 Force max component initial, final = 0.00629087 1.30446e-09 Final line search alpha, max atom move = 1 1.30446e-09 Iterations, force evaluations = 651 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7308 | 2.7308 | 2.7308 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037805 | 0.037805 | 0.037805 | 0.0 | 1.30 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.04 Other | | 0.1364 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1182784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182784 -2.7605673 -2.7605673 -2.2736409 0.91855354 -0.80058964 -6.9388865 -2.7605673 0 1182800 -2.7605879 -2.7605879 -1.6497378 -1.0885048 -2.4820968 -1.3786117 -2.7605879 0 1182900 -2.7605913 -2.7605913 0.037823781 0.061701114 0.10858914 -0.056818912 -2.7605913 0 1183000 -2.7605914 -2.7605914 0.040161911 0.00017725859 0.036453515 0.083854959 -2.7605914 0 1183100 -2.7605914 -2.7605914 -0.0047888042 -0.0033921302 -0.0089252433 -0.0020490391 -2.7605914 0 1183200 -2.7605914 -2.7605914 0.00060618408 2.6623988e-05 -0.00094385425 0.0027357825 -2.7605914 0 1183300 -2.7605914 -2.7605914 0.00020580624 0.00054688013 0.00033388502 -0.00026334643 -2.7605914 0 1183400 -2.7605914 -2.7605914 -5.1425113e-05 -3.8462567e-05 -6.5705415e-05 -5.0107358e-05 -2.7605914 0 1183499 -2.7605914 -2.7605914 -4.5125343e-10 -1.4957889e-09 -2.7909398e-10 4.2112259e-10 -2.7605914 0 Loop time of 2.75518 on 1 procs for 715 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76056730392 -2.76059142099 -2.76059142099 Force two-norm initial, final = 0.0100985 3.02477e-10 Force max component initial, final = 0.00963618 9.82482e-11 Final line search alpha, max atom move = 0.5 4.91241e-11 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5563 | 2.5563 | 2.5563 | 0.0 | 92.78 Neigh | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.05 Comm | 0.037447 | 0.037447 | 0.037447 | 0.0 | 1.36 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.04 Other | | 0.1587 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183499 -2.7613693 -2.7613693 -3.0255243 1.2036641 -1.0794462 -9.2007907 -2.7613693 0 1183500 -2.7613713 -2.7613713 1.4091825 2.4434272 1.6200023 0.16411808 -2.7613713 0 1183600 -2.761412 -2.761412 0.023721147 0.23047818 -0.16163092 0.0023161835 -2.761412 0 1183700 -2.7614126 -2.7614126 -0.011209859 -0.0081675647 -0.00064423751 -0.024817774 -2.7614126 0 1183800 -2.7614126 -2.7614126 -0.0031267273 -0.017528218 0.0016030024 0.0065450335 -2.7614126 0 1183900 -2.7614126 -2.7614126 0.00029996136 0.00057596834 0.00085033235 -0.00052641662 -2.7614126 0 1184000 -2.7614126 -2.7614126 0.00042232933 0.00184192 -0.00056817591 -6.7561005e-06 -2.7614126 0 1184100 -2.7614126 -2.7614126 3.5714713e-05 4.6635207e-05 -6.7140449e-05 0.00012764938 -2.7614126 0 1184196 -2.7614126 -2.7614126 4.5255938e-06 -7.2618808e-06 1.7824364e-05 3.0142985e-06 -2.7614126 0 Loop time of 3.20559 on 1 procs for 697 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7613692805 -2.7614125948 -2.7614125948 Force two-norm initial, final = 0.0133924 2.7269e-08 Force max component initial, final = 0.0127749 2.47429e-08 Final line search alpha, max atom move = 1 2.47429e-08 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9503 | 2.9503 | 2.9503 | 0.0 | 92.04 Neigh | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.03 Comm | 0.057452 | 0.057452 | 0.057452 | 0.0 | 1.79 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.04 Other | | 0.1952 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184196 -2.7623899 -2.7623899 -3.5555641 1.9532185 -1.7919177 -10.827993 -2.7623899 0 1184200 -2.7624255 -2.7624255 -6.9724349 -11.783445 2.7372835 -11.871143 -2.7624255 0 1184300 -2.7624531 -2.7624531 -0.13225205 -0.25018935 -0.091208649 -0.055358146 -2.7624531 0 1184400 -2.7624539 -2.7624539 -0.046067845 -0.0047047751 -0.051657979 -0.081840782 -2.7624539 0 1184500 -2.7624539 -2.7624539 -0.044569143 -0.059416683 -0.077523172 0.0032324272 -2.7624539 0 1184600 -2.7624539 -2.7624539 0.0014388698 0.0065006198 -0.0043366083 0.0021525979 -2.7624539 0 1184700 -2.7624539 -2.7624539 -0.0015488393 -0.00044357399 -0.0053909398 0.001187996 -2.7624539 0 1184800 -2.7624539 -2.7624539 -0.0018017123 -0.0048052569 -0.00069977524 9.9895267e-05 -2.7624539 0 1184900 -2.7624539 -2.7624539 -2.7605887e-05 7.9460202e-05 0.00017938818 -0.00034166604 -2.7624539 0 1184977 -2.7624539 -2.7624539 8.7225155e-06 -3.3247243e-05 5.7947162e-06 5.3620074e-05 -2.7624539 0 Loop time of 3.78143 on 1 procs for 781 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76238986463 -2.76245389189 -2.76245389189 Force two-norm initial, final = 0.0160033 1.2935e-07 Force max component initial, final = 0.0150305 7.44324e-08 Final line search alpha, max atom move = 1 7.44324e-08 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5246 | 3.5246 | 3.5246 | 0.0 | 93.21 Neigh | 0.0020242 | 0.0020242 | 0.0020242 | 0.0 | 0.05 Comm | 0.047698 | 0.047698 | 0.047698 | 0.0 | 1.26 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.04 Other | | 0.2052 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1184977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184977 -2.7636016 -2.7636016 -4.3162873 1.6405567 -1.6620788 -12.92734 -2.7636016 0 1185000 -2.763684 -2.763684 0.12869025 2.1811172 -0.88887419 -0.90617223 -2.763684 0 1185100 -2.7636937 -2.7636937 0.031634948 -0.10952081 0.25375484 -0.049329187 -2.7636937 0 1185200 -2.7636937 -2.7636937 0.034678569 0.065046433 0.0058122994 0.033176976 -2.7636937 0 1185300 -2.7636937 -2.7636937 -0.0012684067 -0.00098922841 -0.0034089976 0.000593006 -2.7636937 0 1185400 -2.7636937 -2.7636937 4.127986e-05 -0.00032293462 0.00025651023 0.00019026397 -2.7636937 0 1185414 -2.7636937 -2.7636937 -2.5062131e-05 -4.5970723e-05 3.9843044e-07 -2.96141e-05 -2.7636937 0 Loop time of 2.06233 on 1 procs for 437 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76360157483 -2.76369373117 -2.76369373117 Force two-norm initial, final = 0.0188374 1.12436e-07 Force max component initial, final = 0.0179394 6.37647e-08 Final line search alpha, max atom move = 0.5 3.18824e-08 Iterations, force evaluations = 437 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9039 | 1.9039 | 1.9039 | 0.0 | 92.32 Neigh | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 0.10 Comm | 0.049612 | 0.049612 | 0.049612 | 0.0 | 2.41 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.1057 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185414 -2.764968 -2.764968 -5.0760088 1.2394985 -1.9043849 -14.56314 -2.764968 0 1185500 -2.7650775 -2.7650775 0.019526369 -0.01411396 0.15598257 -0.083289502 -2.7650775 0 1185600 -2.7650787 -2.7650787 0.12186728 0.088507543 0.17807676 0.09901754 -2.7650787 0 1185700 -2.7650791 -2.7650791 -0.0061248056 -0.029895001 0.0087563996 0.0027641845 -2.7650791 0 1185800 -2.7650792 -2.7650792 0.0023860367 -0.02671719 -0.0046192298 0.03849453 -2.7650792 0 1185900 -2.7650792 -2.7650792 -0.00035084454 0.00027334506 0.0015508669 -0.0028767455 -2.7650792 0 1186000 -2.7650792 -2.7650792 0.00053053217 -0.00084778766 -0.00012519778 0.0025645819 -2.7650792 0 1186100 -2.7650792 -2.7650792 -8.2939391e-06 1.7010177e-05 1.3400398e-05 -5.5292392e-05 -2.7650792 0 1186120 -2.7650792 -2.7650792 -1.8275645e-08 1.3378066e-06 -1.4252565e-06 3.262297e-08 -2.7650792 0 Loop time of 3.30481 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76496798766 -2.76507921203 -2.76507921203 Force two-norm initial, final = 0.0211105 9.97048e-09 Force max component initial, final = 0.0202019 1.97643e-09 Final line search alpha, max atom move = 0.5 9.88216e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0742 | 3.0742 | 3.0742 | 0.0 | 93.02 Neigh | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.03 Comm | 0.058731 | 0.058731 | 0.058731 | 0.0 | 1.78 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.05 Other | | 0.1694 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1186120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186120 -2.7663861 -2.7663861 -4.9633858 1.4353611 -2.0666197 -14.258899 -2.7663861 0 1186200 -2.7664939 -2.7664939 -0.79549058 -1.4025083 -1.2268695 0.24290604 -2.7664939 0 1186300 -2.7664975 -2.7664975 0.15537379 0.25293983 0.31836801 -0.10518647 -2.7664975 0 1186400 -2.7664978 -2.7664978 0.026748008 -0.072894987 0.071229627 0.081909385 -2.7664978 0 1186500 -2.7664979 -2.7664979 0.031158703 0.02183448 0.036844247 0.034797383 -2.7664979 0 1186600 -2.7664979 -2.7664979 -0.027361858 -0.026088444 -0.044478634 -0.011518497 -2.7664979 0 1186700 -2.7664979 -2.7664979 0.0056554387 0.0092601779 0.01336052 -0.0056543821 -2.7664979 0 1186800 -2.7664979 -2.7664979 -8.5813624e-05 -0.0016608657 -0.00082881791 0.0022322427 -2.7664979 0 1186827 -2.7664979 -2.7664979 2.8316064e-06 -3.3347173e-09 6.1536047e-06 2.3445493e-06 -2.7664979 0 Loop time of 3.22768 on 1 procs for 707 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76638606737 -2.76649789669 -2.76649789669 Force two-norm initial, final = 0.0207743 1.68241e-07 Force max component initial, final = 0.019772 3.41227e-08 Final line search alpha, max atom move = 0.5 1.70613e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9756 | 2.9756 | 2.9756 | 0.0 | 92.19 Neigh | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.08 Comm | 0.070741 | 0.070741 | 0.070741 | 0.0 | 2.19 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.04 Other | | 0.1773 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186827 -2.7676961 -2.7676961 -4.3281485 1.8964729 -2.0984768 -12.782442 -2.7676961 0 1186900 -2.7677822 -2.7677822 -0.2369415 -0.52780587 -0.13400593 -0.049012699 -2.7677822 0 1187000 -2.7677853 -2.7677853 -0.086597669 -0.2033639 0.067211706 -0.12364081 -2.7677853 0 1187100 -2.7677862 -2.7677862 -0.082519762 -0.2107224 -0.041416386 0.0045794962 -2.7677862 0 1187200 -2.7677868 -2.7677868 0.01123847 -0.18003542 0.018736134 0.19501469 -2.7677868 0 1187300 -2.7677869 -2.7677869 -0.0079651466 -0.010957081 -0.018379321 0.0054409615 -2.7677869 0 1187400 -2.7677869 -2.7677869 -0.0020517829 -0.0099812447 -0.0025533843 0.0063792804 -2.7677869 0 1187500 -2.7677869 -2.7677869 0.00019668641 -5.2444638e-05 -0.0013348474 0.0019773513 -2.7677869 0 1187600 -2.7677869 -2.7677869 0.00014128484 0.00024898867 0.00013319262 4.1673238e-05 -2.7677869 0 1187661 -2.7677869 -2.7677869 -2.4111795e-05 -0.00010893758 -3.3645414e-05 7.0247605e-05 -2.7677869 0 Loop time of 3.86986 on 1 procs for 834 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76769610643 -2.76778690436 -2.76778690436 Force two-norm initial, final = 0.0187803 2.26433e-07 Force max component initial, final = 0.017718 1.50928e-07 Final line search alpha, max atom move = 1 1.50928e-07 Iterations, force evaluations = 834 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6704 | 3.6704 | 3.6704 | 0.0 | 94.85 Neigh | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.05 Comm | 0.032029 | 0.032029 | 0.032029 | 0.0 | 0.83 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.04 Other | | 0.1636 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187661 -2.7686609 -2.7686609 -3.1286827 1.8164724 -1.9306773 -9.2718434 -2.7686609 0 1187700 -2.7687034 -2.7687034 0.47489291 0.704577 -0.56007004 1.2801718 -2.7687034 0 1187800 -2.7687079 -2.7687079 0.3431805 0.23310577 0.51929335 0.27714237 -2.7687079 0 1187900 -2.7687085 -2.7687085 0.004879663 0.052415148 -0.0010987292 -0.03667743 -2.7687085 0 1188000 -2.7687086 -2.7687086 -0.016629629 -0.016224635 -0.0078824984 -0.025781754 -2.7687086 0 1188100 -2.7687086 -2.7687086 0.00076602845 -0.0023832559 -2.2280232e-05 0.0047036215 -2.7687086 0 1188200 -2.7687086 -2.7687086 0.00050509798 0.00048487438 0.0013706569 -0.00034023733 -2.7687086 0 1188300 -2.7687086 -2.7687086 -0.0001615088 -0.00031849347 -0.00016169566 -4.3372615e-06 -2.7687086 0 1188383 -2.7687086 -2.7687086 2.1760709e-05 2.3228065e-05 3.9481521e-05 2.5725414e-06 -2.7687086 0 Loop time of 3.42987 on 1 procs for 722 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7686608928 -2.76870858901 -2.76870858901 Force two-norm initial, final = 0.0138254 6.40108e-08 Force max component initial, final = 0.0128477 5.47013e-08 Final line search alpha, max atom move = 1 5.47013e-08 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1106 | 3.1106 | 3.1106 | 0.0 | 90.69 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 0.40 Comm | 0.088405 | 0.088405 | 0.088405 | 0.0 | 2.58 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.04 Other | | 0.2157 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1188383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188383 -2.7690395 -2.7690395 -0.95740572 1.6903902 -1.1576641 -3.4049433 -2.7690395 0 1188400 -2.7690453 -2.7690453 0.66922635 0.40148549 0.98112382 0.62506975 -2.7690453 0 1188500 -2.7690461 -2.7690461 0.013591164 0.10374224 -0.033648582 -0.029320167 -2.7690461 0 1188600 -2.7690461 -2.7690461 -0.0070794628 -0.01969878 0.014383677 -0.015923286 -2.7690461 0 1188700 -2.7690461 -2.7690461 -0.0031425992 -0.0045391675 -0.0021271517 -0.0027614783 -2.7690461 0 1188800 -2.7690461 -2.7690461 0.00010151686 -0.00020295419 7.9483306e-05 0.00042802147 -2.7690461 0 1188900 -2.7690461 -2.7690461 0.00035766159 0.0003886061 0.00017458426 0.00050979442 -2.7690461 0 1188933 -2.7690461 -2.7690461 -9.1585603e-05 -0.00014000122 -0.00018758657 5.2830978e-05 -2.7690461 0 Loop time of 2.66857 on 1 procs for 550 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76903945649 -2.76904609314 -2.76904609314 Force two-norm initial, final = 0.0056575 3.40965e-07 Force max component initial, final = 0.00471709 2.59876e-07 Final line search alpha, max atom move = 1 2.59876e-07 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4733 | 2.4733 | 2.4733 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067238 | 0.067238 | 0.067238 | 0.0 | 2.52 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.04 Other | | 0.1267 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1188933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188933 -2.768655 -2.768655 1.4568204 0.75690241 -0.46774963 4.0813085 -2.768655 0 1189000 -2.7686633 -2.7686633 -0.051346887 -0.0021952385 -0.094808628 -0.057036795 -2.7686633 0 1189100 -2.7686635 -2.7686635 -0.00847336 -0.04281413 0.017531474 -0.00013742371 -2.7686635 0 1189200 -2.7686635 -2.7686635 0.0017941698 0.0021309562 -0.00085939623 0.0041109496 -2.7686635 0 1189296 -2.7686635 -2.7686635 -0.00016667782 -0.00023167885 -6.1672128e-05 -0.00020668247 -2.7686635 0 Loop time of 1.65091 on 1 procs for 363 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76865496453 -2.76866350747 -2.76866350747 Force two-norm initial, final = 0.00599909 4.68459e-07 Force max component initial, final = 0.00565366 3.20966e-07 Final line search alpha, max atom move = 1 3.20966e-07 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 0.81 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.06672 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189296 -2.7675409 -2.7675409 3.6951329 0.52580105 -0.64753421 11.207132 -2.7675409 0 1189300 -2.7675821 -2.7675821 -8.3396197 -6.8200112 -7.4124326 -10.786415 -2.7675821 0 1189400 -2.7676061 -2.7676061 -0.0032226654 0.14466014 -0.16824595 0.013917809 -2.7676061 0 1189500 -2.7676068 -2.7676068 -0.013941706 -0.016519578 -0.024676775 -0.00062876592 -2.7676068 0 1189600 -2.7676068 -2.7676068 -0.012971907 -0.016749402 -0.015865515 -0.006300803 -2.7676068 0 1189700 -2.7676068 -2.7676068 0.00068046838 0.00027535877 0.00012966181 0.0016363846 -2.7676068 0 1189800 -2.7676068 -2.7676068 0.00056665388 0.0016247 -0.00035153301 0.0004267947 -2.7676068 0 1189900 -2.7676068 -2.7676068 1.1622984e-06 1.7517112e-06 2.0077024e-06 -2.7251854e-07 -2.7676068 0 1189995 -2.7676068 -2.7676068 -1.2359763e-06 -1.754726e-06 7.5949826e-07 -2.7127011e-06 -2.7676068 0 Loop time of 3.27971 on 1 procs for 699 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76754092543 -2.76760678817 -2.76760678817 Force two-norm initial, final = 0.0161936 4.63095e-09 Force max component initial, final = 0.0155262 3.75791e-09 Final line search alpha, max atom move = 1 3.75791e-09 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.029 | 3.029 | 3.029 | 0.0 | 92.36 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 0.45 Comm | 0.044019 | 0.044019 | 0.044019 | 0.0 | 1.34 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.04 Other | | 0.1902 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189995 -2.7659552 -2.7659552 5.7877821 0.32108237 -0.0072472129 17.049511 -2.7659552 0 1190000 -2.7660445 -2.7660445 -9.3155651 -6.9005376 -6.3155821 -14.730576 -2.7660445 0 1190100 -2.7660923 -2.7660923 0.16717306 0.73803847 -0.29318401 0.056664714 -2.7660923 0 1190200 -2.7660932 -2.7660932 0.042067087 0.040972518 0.028616377 0.056612367 -2.7660932 0 1190300 -2.7660932 -2.7660932 0.046419553 0.03972639 0.058248928 0.041283342 -2.7660932 0 1190400 -2.7660933 -2.7660933 0.0069819596 0.010924336 -0.00065246119 0.010674004 -2.7660933 0 1190500 -2.7660933 -2.7660933 0.0012454555 0.00095796787 0.00031147409 0.0024669246 -2.7660933 0 1190528 -2.7660933 -2.7660933 0.0001848561 6.9087801e-05 0.00022509913 0.00026038138 -2.7660933 0 Loop time of 2.58407 on 1 procs for 533 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76595520333 -2.76609326295 -2.76609326295 Force two-norm initial, final = 0.0245475 5.61451e-07 Force max component initial, final = 0.0236263 3.60799e-07 Final line search alpha, max atom move = 1 3.60799e-07 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.449 | 2.449 | 2.449 | 0.0 | 94.77 Neigh | 0.01779 | 0.01779 | 0.01779 | 0.0 | 0.69 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 0.91 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Other | | 0.09236 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1190528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190528 -2.7641873 -2.7641873 6.5771322 -0.68102709 0.32641919 20.086004 -2.7641873 0 1190600 -2.7643706 -2.7643706 -0.029625197 -0.12857295 0.036010798 0.0036865608 -2.7643706 0 1190700 -2.7643721 -2.7643721 0.017690366 0.016820459 0.03556812 0.00068251841 -2.7643721 0 1190800 -2.7643721 -2.7643721 -0.00039867183 -0.0017665758 0.0029922879 -0.0024217276 -2.7643721 0 1190900 -2.7643721 -2.7643721 -3.874101e-05 -0.00014497892 -0.00010803825 0.00013679415 -2.7643721 0 1191000 -2.7643721 -2.7643721 3.984925e-05 8.458192e-05 0.00012477327 -8.9807437e-05 -2.7643721 0 1191100 -2.7643721 -2.7643721 -1.6879163e-05 -2.0188766e-05 -4.9641224e-05 1.9192502e-05 -2.7643721 0 1191163 -2.7643721 -2.7643721 4.657374e-06 5.2641095e-06 2.1614443e-06 6.5465681e-06 -2.7643721 0 Loop time of 3.05743 on 1 procs for 635 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76418729154 -2.76437207324 -2.76437207324 Force two-norm initial, final = 0.0289133 1.28591e-08 Force max component initial, final = 0.0278451 9.07492e-09 Final line search alpha, max atom move = 1 9.07492e-09 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8666 | 2.8666 | 2.8666 | 0.0 | 93.76 Neigh | 0.0037539 | 0.0037539 | 0.0037539 | 0.0 | 0.12 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 0.88 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.04 Other | | 0.1586 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1191163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191163 -2.7624522 -2.7624522 6.8793712 -0.63827936 0.49076818 20.785625 -2.7624522 0 1191200 -2.7626372 -2.7626372 -0.060606971 0.85903009 -0.40246785 -0.63838315 -2.7626372 0 1191300 -2.7626435 -2.7626435 0.17056576 0.033089774 0.13712974 0.34147777 -2.7626435 0 1191400 -2.7626437 -2.7626437 0.11203788 0.10795268 0.04183204 0.18632891 -2.7626437 0 1191500 -2.7626438 -2.7626438 0.032978648 0.033052758 0.010771065 0.055112121 -2.7626438 0 1191600 -2.7626438 -2.7626438 0.0018193219 -0.00045359049 0.0033988302 0.0025127261 -2.7626438 0 1191700 -2.7626438 -2.7626438 0.0029353288 -0.0051977117 0.010606899 0.0033967992 -2.7626438 0 1191800 -2.7626438 -2.7626438 4.092255e-05 1.4082449e-05 0.00015304267 -4.4357467e-05 -2.7626438 0 1191879 -2.7626438 -2.7626438 4.0508441e-07 -2.0342761e-06 -4.9904222e-06 8.2399515e-06 -2.7626438 0 Loop time of 3.40676 on 1 procs for 716 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76245222638 -2.76264377951 -2.76264377951 Force two-norm initial, final = 0.0299062 7.39722e-08 Force max component initial, final = 0.0288287 1.59925e-08 Final line search alpha, max atom move = 0.5 7.99626e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1338 | 3.1338 | 3.1338 | 0.0 | 91.99 Neigh | 0.011623 | 0.011623 | 0.011623 | 0.0 | 0.34 Comm | 0.060806 | 0.060806 | 0.060806 | 0.0 | 1.78 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.017204 | 0.017204 | 0.017204 | 0.0 | 0.51 Other | | 0.183 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1191879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191879 -2.7608647 -2.7608647 6.4549185 -1.169139 0.76790714 19.765987 -2.7608647 0 1191900 -2.7610212 -2.7610212 -0.3580941 -0.49913603 -0.75964565 0.18449939 -2.7610212 0 1192000 -2.7610363 -2.7610363 0.079744417 -0.03535226 0.13432621 0.1402593 -2.7610363 0 1192100 -2.7610364 -2.7610364 0.039497732 0.088756147 -0.026779214 0.056516264 -2.7610364 0 1192200 -2.7610365 -2.7610365 0.0011431939 0.018622263 -0.026448644 0.011255962 -2.7610365 0 1192300 -2.7610365 -2.7610365 -0.00062498745 -0.0011716159 -0.00063400852 -6.9337957e-05 -2.7610365 0 1192400 -2.7610365 -2.7610365 -1.3872179e-05 1.7057993e-05 -4.2976478e-05 -1.5698052e-05 -2.7610365 0 1192500 -2.7610365 -2.7610365 -6.2672101e-08 -4.2918259e-08 -2.1347358e-09 -1.4296331e-07 -2.7610365 0 1192583 -2.7610365 -2.7610365 -2.0834264e-11 -6.6250026e-11 -1.094968e-11 1.4696915e-11 -2.7610365 0 Loop time of 3.4218 on 1 procs for 704 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76086468479 -2.76103648242 -2.76103648242 Force two-norm initial, final = 0.0284745 4.80032e-13 Force max component initial, final = 0.027428 9.19832e-14 Final line search alpha, max atom move = 0.5 4.59916e-14 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1655 | 3.1655 | 3.1655 | 0.0 | 92.51 Neigh | 0.018737 | 0.018737 | 0.018737 | 0.0 | 0.55 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 2.99 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.01 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.05 Other | | 0.1333 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1192583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192583 -2.7594756 -2.7594756 5.3690508 -1.7668509 0.27513203 17.598871 -2.7594756 0 1192600 -2.7595932 -2.7595932 -1.107671 0.483006 -1.5741412 -2.2318779 -2.7595932 0 1192700 -2.7596134 -2.7596134 0.33431127 0.38491744 0.26263746 0.35537891 -2.7596134 0 1192800 -2.7596148 -2.7596148 -0.024520374 0.0038359323 -0.065796552 -0.011600501 -2.7596148 0 1192900 -2.7596149 -2.7596149 -0.0029264355 0.025457564 -0.019633808 -0.014603063 -2.7596149 0 1193000 -2.7596149 -2.7596149 -0.0050970166 -0.0040734351 -0.025334264 0.014116649 -2.7596149 0 1193100 -2.7596149 -2.7596149 0.0094089245 -0.0077984983 0.016803005 0.019222267 -2.7596149 0 1193200 -2.7596149 -2.7596149 0.00062743055 0.00010471199 0.00098491577 0.00079266389 -2.7596149 0 1193283 -2.7596149 -2.7596149 -1.5720054e-05 -2.2240924e-05 -1.1756364e-06 -2.3743603e-05 -2.7596149 0 Loop time of 2.82837 on 1 procs for 700 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75947558165 -2.75961489826 -2.75961489826 Force two-norm initial, final = 0.0254093 4.76424e-08 Force max component initial, final = 0.0244325 3.29624e-08 Final line search alpha, max atom move = 1 3.29624e-08 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6172 | 2.6172 | 2.6172 | 0.0 | 92.53 Neigh | 0.003545 | 0.003545 | 0.003545 | 0.0 | 0.13 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 0.97 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.05 Other | | 0.1786 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1193283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193283 -2.7583133 -2.7583133 4.6535969 -1.3732254 0.2610876 15.072929 -2.7583133 0 1193300 -2.7584021 -2.7584021 0.033836862 0.17850268 -0.73492138 0.65792928 -2.7584021 0 1193400 -2.7584146 -2.7584146 0.20892694 0.12363966 0.26241624 0.24072493 -2.7584146 0 1193500 -2.7584147 -2.7584147 -0.018494585 -0.012205051 -0.022853304 -0.020425399 -2.7584147 0 1193600 -2.7584147 -2.7584147 0.025142437 0.016793169 0.031967313 0.026666828 -2.7584147 0 1193700 -2.7584147 -2.7584147 -0.00078447586 -0.00071775492 0.00013074047 -0.0017664131 -2.7584147 0 1193800 -2.7584147 -2.7584147 0.00038103868 0.00053769402 0.00017099344 0.00043442857 -2.7584147 0 1193900 -2.7584147 -2.7584147 -7.1203381e-06 -1.6823385e-05 -3.1775885e-06 -1.3600409e-06 -2.7584147 0 1193989 -2.7584147 -2.7584147 6.0469837e-10 -2.1440471e-08 2.5959266e-08 -2.7046993e-09 -2.7584147 0 Loop time of 3.33332 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75831332088 -2.75841467825 -2.75841467825 Force two-norm initial, final = 0.0217448 2.93466e-10 Force max component initial, final = 0.020935 6.45124e-11 Final line search alpha, max atom move = 0.5 3.22562e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1337 | 3.1337 | 3.1337 | 0.0 | 94.01 Neigh | 0.0034091 | 0.0034091 | 0.0034091 | 0.0 | 0.10 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 0.79 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.04 Other | | 0.1684 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1193989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193989 -2.7573613 -2.7573613 3.7423963 -1.2203511 0.12596907 12.321571 -2.7573613 0 1194000 -2.7574164 -2.7574164 -0.26764813 -0.10165952 -0.44508387 -0.256201 -2.7574164 0 1194100 -2.7574295 -2.7574295 0.13620576 0.25126399 0.20376023 -0.046406931 -2.7574295 0 1194200 -2.7574296 -2.7574296 0.0091043363 0.022269567 0.018332193 -0.01328875 -2.7574296 0 1194300 -2.7574296 -2.7574296 -0.0045715251 -0.0099050775 0.010010982 -0.01382048 -2.7574296 0 1194400 -2.7574296 -2.7574296 0.00067723819 0.0022573168 -0.00064806349 0.00042246127 -2.7574296 0 1194500 -2.7574296 -2.7574296 1.9729209e-05 7.6078477e-05 -0.00013854437 0.00012165352 -2.7574296 0 1194600 -2.7574296 -2.7574296 6.7247661e-06 5.357846e-07 -1.6533465e-05 3.6171978e-05 -2.7574296 0 1194700 -2.7574296 -2.7574296 1.6565465e-06 2.482923e-06 2.2219935e-06 2.6472292e-07 -2.7574296 0 1194743 -2.7574296 -2.7574296 -4.7131602e-06 -3.1851277e-06 -5.1886647e-06 -5.7656883e-06 -2.7574296 0 Loop time of 3.59631 on 1 procs for 754 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75736126636 -2.75742961923 -2.75742961923 Force two-norm initial, final = 0.0177881 1.19714e-08 Force max component initial, final = 0.0171201 8.01096e-09 Final line search alpha, max atom move = 1 8.01096e-09 Iterations, force evaluations = 754 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2684 | 3.2684 | 3.2684 | 0.0 | 90.88 Neigh | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.06 Comm | 0.063536 | 0.063536 | 0.063536 | 0.0 | 1.77 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.04 Other | | 0.2605 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194743 -2.7566203 -2.7566203 2.8319506 -1.2613776 0.23191407 9.5253153 -2.7566203 0 1194800 -2.7566601 -2.7566601 -0.039069329 -0.12508228 0.83498782 -0.82711352 -2.7566601 0 1194900 -2.7566619 -2.7566619 0.30253085 0.28437051 0.1839776 0.43924445 -2.7566619 0 1195000 -2.7566621 -2.7566621 -0.0098017652 -0.018665441 -0.020442618 0.0097027632 -2.7566621 0 1195100 -2.7566621 -2.7566621 -5.2877054e-05 -0.0011175232 0.00031137817 0.00064751383 -2.7566621 0 1195200 -2.7566621 -2.7566621 0.0019803366 -0.0022776734 -0.0020760627 0.010294746 -2.7566621 0 1195300 -2.7566621 -2.7566621 -0.00091749031 -0.0010026794 -0.0010115732 -0.00073821834 -2.7566621 0 1195400 -2.7566621 -2.7566621 4.9352489e-07 1.0284371e-05 1.0239481e-05 -1.9043277e-05 -2.7566621 0 1195449 -2.7566621 -2.7566621 -2.8107737e-11 3.5719685e-07 -3.4118259e-07 -1.6098592e-08 -2.7566621 0 Loop time of 3.49193 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75662031719 -2.75666207217 -2.75666207217 Force two-norm initial, final = 0.0138092 1.2707e-09 Force max component initial, final = 0.0132388 4.96584e-10 Final line search alpha, max atom move = 0.5 2.48292e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2354 | 3.2354 | 3.2354 | 0.0 | 92.65 Neigh | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.05 Comm | 0.076852 | 0.076852 | 0.076852 | 0.0 | 2.20 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.04 Other | | 0.1765 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1195449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195449 -2.7560884 -2.7560884 2.2902518 -0.73151311 0.33718408 7.2650844 -2.7560884 0 1195500 -2.7561101 -2.7561101 0.15971542 0.35590687 0.1530185 -0.029779114 -2.7561101 0 1195600 -2.7561117 -2.7561117 0.12022098 0.11995831 -0.1053702 0.34607485 -2.7561117 0 1195700 -2.7561118 -2.7561118 -0.00032300095 0.0027962239 0.013541223 -0.01730645 -2.7561118 0 1195800 -2.7561118 -2.7561118 -0.0065863359 -0.0059985873 -0.010111328 -0.0036490926 -2.7561118 0 1195900 -2.7561118 -2.7561118 0.007494922 0.007042247 0.0090089861 0.0064335329 -2.7561118 0 1196000 -2.7561118 -2.7561118 -0.00071147627 -0.00072300124 -0.00094977297 -0.00046165461 -2.7561118 0 1196100 -2.7561118 -2.7561118 4.1210414e-05 6.7988827e-05 3.721639e-05 1.8426024e-05 -2.7561118 0 1196200 -2.7561118 -2.7561118 -1.1997267e-05 -1.0864867e-05 -2.1466375e-06 -2.2980296e-05 -2.7561118 0 1196300 -2.7561118 -2.7561118 3.5763256e-07 -2.9209466e-06 7.91412e-06 -3.9202756e-06 -2.7561118 0 1196400 -2.7561118 -2.7561118 1.2571467e-08 3.1276191e-07 -1.6132458e-07 -1.1372293e-07 -2.7561118 0 1196500 -2.7561118 -2.7561118 1.5278516e-08 1.6680066e-08 2.4026558e-08 5.1289226e-09 -2.7561118 0 1196513 -2.7561118 -2.7561118 -2.3740274e-10 1.0454162e-09 9.3192937e-10 -2.6895538e-09 -2.7561118 0 Loop time of 5.1455 on 1 procs for 1064 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75608838864 -2.75611179015 -2.75611179015 Force two-norm initial, final = 0.0104775 5.08663e-12 Force max component initial, final = 0.0100998 3.73896e-12 Final line search alpha, max atom move = 0.5 1.86948e-12 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8436 | 4.8436 | 4.8436 | 0.0 | 94.13 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.03 Comm | 0.090434 | 0.090434 | 0.090434 | 0.0 | 1.76 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.01 Modify | 0.0021966 | 0.0021966 | 0.0021966 | 0.0 | 0.04 Other | | 0.2072 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196513 -2.755758 -2.755758 1.4232796 -0.4607899 0.20353199 4.5270966 -2.755758 0 1196600 -2.7557671 -2.7557671 0.013320003 0.044553642 0.036472884 -0.041066518 -2.7557671 0 1196700 -2.7557672 -2.7557672 0.0022003535 0.0052918526 0.0074308054 -0.0061215974 -2.7557672 0 1196800 -2.7557672 -2.7557672 0.0040785559 0.0019563779 0.018618356 -0.0083390656 -2.7557672 0 1196900 -2.7557672 -2.7557672 -0.00031138298 -0.00040445346 -0.00090719978 0.00037750429 -2.7557672 0 1197000 -2.7557672 -2.7557672 -5.7902714e-06 2.6229834e-06 -9.7777768e-06 -1.0216021e-05 -2.7557672 0 1197045 -2.7557672 -2.7557672 9.5384501e-08 1.3180937e-07 1.4330874e-07 1.1035392e-08 -2.7557672 0 Loop time of 1.8743 on 1 procs for 532 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75575799495 -2.75576722729 -2.75576722729 Force two-norm initial, final = 0.00652871 3.61127e-10 Force max component initial, final = 0.00629467 1.99284e-10 Final line search alpha, max atom move = 1 1.99284e-10 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7619 | 1.7619 | 1.7619 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03181 | 0.03181 | 0.03181 | 0.0 | 1.70 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.05 Other | | 0.07959 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197045 -2.7556228 -2.7556228 0.58520598 -0.18243745 0.074968183 1.8630872 -2.7556228 0 1197100 -2.7556244 -2.7556244 0.17741819 0.27553903 0.17106818 0.085647363 -2.7556244 0 1197200 -2.7556244 -2.7556244 -0.0026949027 -0.0019363359 -0.0044837496 -0.0016646226 -2.7556244 0 1197300 -2.7556244 -2.7556244 0.0001156474 3.7595839e-05 0.00035651821 -4.7171835e-05 -2.7556244 0 1197399 -2.7556244 -2.7556244 -1.0146433e-07 -1.5992059e-07 2.8706404e-06 -3.0151128e-06 -2.7556244 0 Loop time of 0.797399 on 1 procs for 354 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75562281116 -2.75562440355 -2.75562440355 Force two-norm initial, final = 0.00268542 6.14368e-09 Force max component initial, final = 0.00259083 4.19284e-09 Final line search alpha, max atom move = 0.5 2.09642e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75583 | 0.75583 | 0.75583 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010264 | 0.010264 | 0.010264 | 0.0 | 1.29 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.06 Other | | 0.03069 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197399 -2.7556813 -2.7556813 -0.22776551 0.092944174 -0.049097208 -0.72714348 -2.7556813 0 1197400 -2.7556813 -2.7556813 0.1264635 0.18547933 0.13971343 0.054197728 -2.7556813 0 1197500 -2.7556815 -2.7556815 -0.0078326296 -0.015522277 -0.0022335156 -0.0057420961 -2.7556815 0 1197600 -2.7556815 -2.7556815 -0.0014331849 -0.0012507559 -0.00091390266 -0.0021348961 -2.7556815 0 1197700 -2.7556815 -2.7556815 -4.6111808e-05 1.3285752e-05 -8.2004209e-05 -6.9616966e-05 -2.7556815 0 1197752 -2.7556815 -2.7556815 2.4946099e-06 1.1077491e-05 -4.5345982e-06 9.4093742e-07 -2.7556815 0 Loop time of 0.939692 on 1 procs for 353 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7556812559 -2.75568150074 -2.75568150074 Force two-norm initial, final = 0.00105235 2.09059e-08 Force max component initial, final = 0.00101122 1.54049e-08 Final line search alpha, max atom move = 0.5 7.70244e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87851 | 0.87851 | 0.87851 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 1.20 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.04923 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197752 -2.7559342 -2.7559342 -1.0206308 0.35641682 -0.16962712 -3.2486822 -2.7559342 0 1197800 -2.755939 -2.755939 -0.15579398 -0.035699994 0.035388276 -0.46707022 -2.755939 0 1197900 -2.7559392 -2.7559392 -0.00070321471 0.00080534276 -0.0059197909 0.003004804 -2.7559392 0 1198000 -2.7559392 -2.7559392 0.006929181 0.0097321117 0.0020964743 0.0089589569 -2.7559392 0 1198100 -2.7559392 -2.7559392 -4.9691537e-05 -3.3887645e-05 0.00024100946 -0.00035619643 -2.7559392 0 1198117 -2.7559392 -2.7559392 5.4310805e-06 1.1519726e-05 2.4499248e-06 2.3235904e-06 -2.7559392 0 Loop time of 1.00744 on 1 procs for 365 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75593418515 -2.75593918833 -2.75593918833 Force two-norm initial, final = 0.00468945 1.77223e-07 Force max component initial, final = 0.00451778 3.65072e-08 Final line search alpha, max atom move = 0.5 1.82536e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93397 | 0.93397 | 0.93397 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01143 | 0.01143 | 0.01143 | 0.0 | 1.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.06144 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198117 -2.7563848 -2.7563848 -1.7978237 0.59961083 -0.28740409 -5.705678 -2.7563848 0 1198200 -2.7564002 -2.7564002 0.048283479 0.17133489 0.24136607 -0.26785052 -2.7564002 0 1198300 -2.7564005 -2.7564005 -0.0038824794 0.018634571 0.011802975 -0.042084984 -2.7564005 0 1198400 -2.7564005 -2.7564005 -0.0044005993 0.0030704159 0.0031952191 -0.019467433 -2.7564005 0 1198500 -2.7564005 -2.7564005 0.00051324652 0.0015284127 -0.0023772068 0.0023885336 -2.7564005 0 1198600 -2.7564005 -2.7564005 4.4595889e-05 0.000978819 -0.00047601452 -0.00036901681 -2.7564005 0 1198700 -2.7564005 -2.7564005 -0.00037947623 -0.00045026376 -0.00032941338 -0.00035875155 -2.7564005 0 1198800 -2.7564005 -2.7564005 -1.8813351e-05 -0.00018779187 0.00013543281 -4.0809906e-06 -2.7564005 0 1198821 -2.7564005 -2.7564005 2.3341266e-06 -5.6458978e-06 1.1769118e-05 8.7915982e-07 -2.7564005 0 Loop time of 3.17014 on 1 procs for 704 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75638475114 -2.75640049679 -2.75640049679 Force two-norm initial, final = 0.00823219 3.77157e-08 Force max component initial, final = 0.0079339 1.63629e-08 Final line search alpha, max atom move = 0.5 8.18146e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0069 | 3.0069 | 3.0069 | 0.0 | 94.85 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.03 Comm | 0.053187 | 0.053187 | 0.053187 | 0.0 | 1.68 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.04 Other | | 0.1077 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1198821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198821 -2.7570378 -2.7570378 -2.561496 0.81381028 -0.40261183 -8.0956864 -2.7570378 0 1198900 -2.75707 -2.75707 -0.090895906 -0.031251838 -0.17986139 -0.061574485 -2.75707 0 1199000 -2.7570702 -2.7570702 -0.022416 -0.04109159 0.0035121404 -0.02966855 -2.7570702 0 1199100 -2.7570702 -2.7570702 -0.00022004885 0.0039200548 0.00041933009 -0.0049995314 -2.7570702 0 1199200 -2.7570702 -2.7570702 -5.4474784e-06 -1.713183e-05 -4.2185544e-05 4.2974939e-05 -2.7570702 0 1199300 -2.7570702 -2.7570702 1.1200942e-05 4.1084815e-07 8.4157299e-06 2.4776247e-05 -2.7570702 0 1199400 -2.7570702 -2.7570702 2.7243201e-06 2.0866782e-06 2.5418002e-06 3.5444817e-06 -2.7570702 0 1199500 -2.7570702 -2.7570702 1.6890694e-08 3.5132415e-08 2.8068605e-08 -1.2528939e-08 -2.7570702 0 1199537 -2.7570702 -2.7570702 -3.2847332e-09 3.2590042e-09 -1.1919821e-08 -1.1933827e-09 -2.7570702 0 Loop time of 2.37649 on 1 procs for 716 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75703782219 -2.75707018711 -2.75707018711 Force two-norm initial, final = 0.0116761 1.89458e-11 Force max component initial, final = 0.0112555 1.65688e-11 Final line search alpha, max atom move = 0.5 8.2844e-12 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2259 | 2.2259 | 2.2259 | 0.0 | 93.66 Neigh | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.04 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 1.14 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.06 Other | | 0.1211 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1199537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199537 -2.7578998 -2.7578998 -2.956549 1.43585 -0.42904698 -9.87645 -2.7578998 0 1199600 -2.7579516 -2.7579516 0.88839735 1.6145651 1.2480383 -0.1974114 -2.7579516 0 1199700 -2.7579533 -2.7579533 -0.033825573 0.057012544 -0.077365273 -0.081123992 -2.7579533 0 1199800 -2.7579534 -2.7579534 -0.015149244 -0.034112609 -0.029178203 0.017843081 -2.7579534 0 1199900 -2.7579534 -2.7579534 -0.0090624468 0.0083424084 -0.024759311 -0.010770438 -2.7579534 0 1200000 -2.7579534 -2.7579534 -0.00031708874 -0.00066670488 3.4539098e-06 -0.00028801525 -2.7579534 0 1200045 -2.7579534 -2.7579534 3.4706229e-06 6.8864744e-06 2.1320999e-07 3.3121845e-06 -2.7579534 0 Loop time of 1.75324 on 1 procs for 508 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75789983372 -2.75795336351 -2.75795336351 Force two-norm initial, final = 0.014349 1.26114e-08 Force max component initial, final = 0.0137282 9.56902e-09 Final line search alpha, max atom move = 1 9.56902e-09 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6779 | 1.6779 | 1.6779 | 0.0 | 95.70 Neigh | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 1.05 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.05487 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1200045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200045 -2.7589827 -2.7589827 -3.6934785 1.5533811 -0.53840615 -12.09541 -2.7589827 0 1200100 -2.7590603 -2.7590603 0.29121532 0.38260327 0.28286126 0.20818145 -2.7590603 0 1200200 -2.7590611 -2.7590611 -0.050314056 -0.033530764 -0.075363731 -0.042047674 -2.7590611 0 1200300 -2.7590611 -2.7590611 0.054537776 0.063891548 0.039531938 0.060189844 -2.7590611 0 1200400 -2.7590611 -2.7590611 -0.0031651708 -0.0037394711 -0.0029497124 -0.0028063289 -2.7590611 0 1200500 -2.7590612 -2.7590612 -0.0011048693 -1.868653e-06 -0.0011296458 -0.0021830933 -2.7590612 0 1200600 -2.7590612 -2.7590612 -0.0024233569 -0.0032278142 -0.00061736594 -0.0034248906 -2.7590612 0 1200700 -2.7590612 -2.7590612 -0.00035179357 3.8556388e-05 -0.00064902582 -0.00044491129 -2.7590612 0 1200800 -2.7590612 -2.7590612 -1.5873268e-05 -1.1442225e-05 -6.9998392e-06 -2.917774e-05 -2.7590612 0 1200814 -2.7590612 -2.7590612 -6.4097316e-06 -1.9110617e-06 1.5309697e-06 -1.8849103e-05 -2.7590612 0 Loop time of 2.72216 on 1 procs for 769 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7589827189 -2.75906115123 -2.75906115123 Force two-norm initial, final = 0.0175296 3.37186e-08 Force max component initial, final = 0.0168076 2.6193e-08 Final line search alpha, max atom move = 1 2.6193e-08 Iterations, force evaluations = 769 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5682 | 2.5682 | 2.5682 | 0.0 | 94.34 Neigh | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.03 Comm | 0.039187 | 0.039187 | 0.039187 | 0.0 | 1.44 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.05 Other | | 0.1123 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1200814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200814 -2.7602714 -2.7602714 -4.5346772 1.4830116 -0.58957634 -14.497467 -2.7602714 0 1200900 -2.7603807 -2.7603807 -0.28137524 -0.09984188 -0.28693213 -0.45735172 -2.7603807 0 1201000 -2.7603817 -2.7603817 -0.012040862 -0.14670243 0.030861408 0.079718434 -2.7603817 0 1201100 -2.7603821 -2.7603821 0.039351612 0.11516901 0.040650983 -0.037765162 -2.7603821 0 1201200 -2.7603823 -2.7603823 0.020800344 0.019165499 0.016029014 0.027206518 -2.7603823 0 1201296 -2.7603823 -2.7603823 -0.00026825786 0.00017966583 -5.620731e-06 -0.00097881867 -2.7603823 0 Loop time of 2.0458 on 1 procs for 482 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76027141148 -2.76038234315 -2.76038234315 Force two-norm initial, final = 0.0209132 1.62353e-06 Force max component initial, final = 0.0201388 1.35974e-06 Final line search alpha, max atom move = 1 1.35974e-06 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8977 | 1.8977 | 1.8977 | 0.0 | 92.76 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 1.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.05 Other | | 0.1073 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1201296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201296 -2.7617639 -2.7617639 -5.6547845 0.56556328 -0.80042242 -16.729494 -2.7617639 0 1201300 -2.7618545 -2.7618545 -9.7582373 -13.4892 -3.957136 -11.828376 -2.7618545 0 1201400 -2.761907 -2.761907 -0.16073682 -0.69378528 -0.062038191 0.273613 -2.761907 0 1201500 -2.7619103 -2.7619103 -0.0048459557 0.16380756 0.0097678332 -0.18811326 -2.7619103 0 1201600 -2.7619104 -2.7619104 0.0154993 0.042400461 0.0025066197 0.0015908202 -2.7619104 0 1201700 -2.7619105 -2.7619105 0.01364766 0.0055579502 0.028520839 0.0068641917 -2.7619105 0 1201800 -2.7619105 -2.7619105 0.00064956437 0.0032487443 -0.0041649112 0.00286486 -2.7619105 0 1201893 -2.7619105 -2.7619105 -0.00026123109 -0.00047453963 -0.00024100774 -6.8145912e-05 -2.7619105 0 Loop time of 2.56438 on 1 procs for 597 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76176393834 -2.7619104845 -2.7619104845 Force two-norm initial, final = 0.0240081 7.46545e-07 Force max component initial, final = 0.0232301 6.58573e-07 Final line search alpha, max atom move = 1 6.58573e-07 Iterations, force evaluations = 597 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4025 | 2.4025 | 2.4025 | 0.0 | 93.69 Neigh | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.03 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 1.46 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.04 Other | | 0.1222 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201893 -2.7634349 -2.7634349 -6.097768 0.30449887 -1.1046636 -17.493139 -2.7634349 0 1201900 -2.7635484 -2.7635484 1.77444 3.246116 0.43410334 1.6431006 -2.7635484 0 1202000 -2.7636026 -2.7636026 0.090886002 0.11690541 -0.08031539 0.23606798 -2.7636026 0 1202100 -2.7636027 -2.7636027 0.0056566081 -0.0054803115 0.017428576 0.0050215598 -2.7636027 0 1202200 -2.7636028 -2.7636028 0.00032357773 0.00019459996 0.00074983862 2.6294623e-05 -2.7636028 0 1202300 -2.7636028 -2.7636028 0.00026426237 0.0010360433 0.00021297641 -0.00045623263 -2.7636028 0 1202400 -2.7636028 -2.7636028 0.00019831446 0.00024917792 0.00019899544 0.00014677002 -2.7636028 0 1202500 -2.7636028 -2.7636028 7.1072134e-06 -2.5790184e-05 3.5502123e-06 4.3561612e-05 -2.7636028 0 1202513 -2.7636028 -2.7636028 -2.2610774e-06 3.8296586e-06 -1.8487453e-06 -8.7641455e-06 -2.7636028 0 Loop time of 2.48851 on 1 procs for 620 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76343494882 -2.763602754 -2.763602754 Force two-norm initial, final = 0.0251564 1.48945e-08 Force max component initial, final = 0.0242789 1.21641e-08 Final line search alpha, max atom move = 1 1.21641e-08 Iterations, force evaluations = 620 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3161 | 2.3161 | 2.3161 | 0.0 | 93.07 Neigh | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 0.12 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 0.94 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.05 Other | | 0.1445 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1202513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202513 -2.7651839 -2.7651839 -5.5104431 1.19339 -0.72641487 -16.998304 -2.7651839 0 1202600 -2.7653464 -2.7653464 -0.18038964 1.153015 -1.246737 -0.44744699 -2.7653464 0 1202700 -2.7653501 -2.7653501 -0.029941392 0.093948135 -0.070447691 -0.11332462 -2.7653501 0 1202800 -2.7653501 -2.7653501 0.03721423 -0.014127468 0.11981719 0.005952965 -2.7653501 0 1202900 -2.7653501 -2.7653501 -0.028469486 -0.020215021 -0.035437756 -0.029755682 -2.7653501 0 1203000 -2.7653501 -2.7653501 -0.0023875816 0.0060263266 -0.002392453 -0.010796618 -2.7653501 0 1203100 -2.7653501 -2.7653501 0.00043654822 -0.00040821379 0.00047836653 0.0012394919 -2.7653501 0 1203200 -2.7653501 -2.7653501 -0.0004624944 0.00011094548 -0.00053005107 -0.0009683776 -2.7653501 0 1203227 -2.7653501 -2.7653501 9.2713725e-07 -1.8235236e-06 6.3004648e-06 -1.6955294e-06 -2.7653501 0 Loop time of 3.33021 on 1 procs for 714 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76518390342 -2.76535014359 -2.76535014359 Force two-norm initial, final = 0.0245178 1.1024e-07 Force max component initial, final = 0.0235803 2.21275e-08 Final line search alpha, max atom move = 0.5 1.10638e-08 Iterations, force evaluations = 714 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1268 | 3.1268 | 3.1268 | 0.0 | 93.89 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.02 Comm | 0.054192 | 0.054192 | 0.054192 | 0.0 | 1.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.04 Other | | 0.1471 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1203227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203227 -2.7668603 -2.7668603 -5.4990502 0.27997984 -0.59760874 -16.179522 -2.7668603 0 1203300 -2.7670044 -2.7670044 -0.29723474 -0.61001644 -0.32156221 0.039874439 -2.7670044 0 1203400 -2.7670069 -2.7670069 -0.0053977195 0.009533202 -0.081343634 0.055617274 -2.7670069 0 1203500 -2.767007 -2.767007 0.057408647 0.064074599 0.097890887 0.010260456 -2.767007 0 1203600 -2.767007 -2.767007 -4.8963212e-05 0.00030705979 -0.00011832769 -0.00033562174 -2.767007 0 1203700 -2.767007 -2.767007 -0.0022595566 -0.0065689093 -0.0016117064 0.001401946 -2.767007 0 1203800 -2.767007 -2.767007 0.00045285879 0.00053576214 0.0015940367 -0.0007712225 -2.767007 0 1203900 -2.767007 -2.767007 -3.0965719e-05 0.00011984678 -0.00033824935 0.00012550541 -2.767007 0 1203934 -2.767007 -2.767007 1.4738774e-07 -2.002708e-06 1.130963e-06 1.3139083e-06 -2.767007 0 Loop time of 3.2498 on 1 procs for 707 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76686033358 -2.76700703864 -2.76700703864 Force two-norm initial, final = 0.0232544 2.47192e-08 Force max component initial, final = 0.0224339 4.57093e-09 Final line search alpha, max atom move = 0.5 2.28546e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1109 | 3.1109 | 3.1109 | 0.0 | 95.73 Neigh | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.03 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 0.73 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.04 Other | | 0.1126 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1203934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203934 -2.7682324 -2.7682324 -4.5844773 -0.77069292 -0.15458876 -12.82815 -2.7682324 0 1204000 -2.7683218 -2.7683218 -0.37422188 -0.61760547 -0.45291504 -0.052145134 -2.7683218 0 1204100 -2.7683238 -2.7683238 -0.081415069 -0.18217542 0.064223736 -0.12629352 -2.7683238 0 1204200 -2.7683239 -2.7683239 0.020311111 0.059798589 6.715207e-05 0.0010675904 -2.7683239 0 1204300 -2.7683239 -2.7683239 -0.0011388293 -0.0046787832 -0.002434759 0.0036970542 -2.7683239 0 1204400 -2.7683239 -2.7683239 -0.0024619946 0.0071070034 0.0032810529 -0.01777404 -2.7683239 0 1204500 -2.7683239 -2.7683239 -0.00065582886 -0.0020173581 -0.0019828477 0.0020327193 -2.7683239 0 1204600 -2.7683239 -2.7683239 -0.00012092308 -0.00047660256 0.0010056081 -0.00089177481 -2.7683239 0 1204700 -2.7683239 -2.7683239 -0.0015277388 -0.0027163404 -0.001699605 -0.00016727112 -2.7683239 0 1204800 -2.7683239 -2.7683239 0.00020971647 0.000385366 -0.00010846468 0.0003522481 -2.7683239 0 1204900 -2.7683239 -2.7683239 0.00024119593 0.00041898425 0.00011711667 0.00018748689 -2.7683239 0 1204947 -2.7683239 -2.7683239 1.3408631e-05 -1.5461725e-05 1.4960385e-05 4.0727232e-05 -2.7683239 0 Loop time of 3.71115 on 1 procs for 1013 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76823236462 -2.76832391513 -2.76832391513 Force two-norm initial, final = 0.0184637 7.11648e-08 Force max component initial, final = 0.0177795 5.64502e-08 Final line search alpha, max atom move = 1 5.64502e-08 Iterations, force evaluations = 1013 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5222 | 3.5222 | 3.5222 | 0.0 | 94.91 Neigh | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.03 Comm | 0.045147 | 0.045147 | 0.045147 | 0.0 | 1.22 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.04 Other | | 0.1407 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204947 -2.7690183 -2.7690183 -2.4892472 -0.92710782 0.5222764 -7.0629103 -2.7690183 0 1205000 -2.7690446 -2.7690446 0.088098271 0.074142488 0.12453309 0.065619231 -2.7690446 0 1205100 -2.7690453 -2.7690453 0.014949147 -0.005397504 0.013486704 0.036758242 -2.7690453 0 1205200 -2.7690453 -2.7690453 0.0034868469 0.0080894371 -0.00099672985 0.0033678336 -2.7690453 0 1205300 -2.7690453 -2.7690453 -4.352037e-06 3.3124729e-07 -7.32282e-06 -6.0645382e-06 -2.7690453 0 Loop time of 0.877067 on 1 procs for 353 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76901825135 -2.76904526555 -2.76904526555 Force two-norm initial, final = 0.0102578 2.30315e-08 Force max component initial, final = 0.00978576 1.01439e-08 Final line search alpha, max atom move = 0.5 5.07196e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82866 | 0.82866 | 0.82866 | 0.0 | 94.48 Neigh | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.13 Comm | 0.012534 | 0.012534 | 0.012534 | 0.0 | 1.43 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.03406 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1205300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205300 -2.7690398 -2.7690398 0.014289348 -1.0887687 0.86817736 0.2634594 -2.7690398 0 1205400 -2.7690399 -2.7690399 -0.00063533744 0.00023557969 -0.00044163979 -0.0016999522 -2.7690399 0 1205500 -2.7690399 -2.7690399 2.2055953e-05 -3.2231455e-05 -5.2192173e-05 0.00015059149 -2.7690399 0 1205600 -2.7690399 -2.7690399 1.2186328e-06 1.6910673e-06 6.7349051e-06 -4.770074e-06 -2.7690399 0 1205660 -2.7690399 -2.7690399 -1.8037089e-09 1.0151128e-07 -9.768666e-08 -9.2357475e-09 -2.7690399 0 Loop time of 1.2864 on 1 procs for 360 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76903983804 -2.76903994249 -2.76903994249 Force two-norm initial, final = 0.00196618 5.5166e-10 Force max component initial, final = 0.00150824 1.40628e-10 Final line search alpha, max atom move = 0.5 7.03142e-11 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 2.01 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.03511 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1205660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205660 -2.7683246 -2.7683246 2.5319356 -1.9101611 1.9522424 7.5537255 -2.7683246 0 1205700 -2.7683515 -2.7683515 -0.37551007 -0.054758172 -0.50343556 -0.56833647 -2.7683515 0 1205800 -2.7683532 -2.7683532 0.19698134 0.11428137 0.27346063 0.20320201 -2.7683532 0 1205900 -2.7683533 -2.7683533 -0.036522256 -0.026392353 -0.058975106 -0.02419931 -2.7683533 0 1206000 -2.7683533 -2.7683533 0.0082946022 0.01513085 0.014542375 -0.0047894179 -2.7683533 0 1206100 -2.7683533 -2.7683533 0.0014463854 0.001887748 0.0016942179 0.00075719029 -2.7683533 0 1206200 -2.7683533 -2.7683533 0.00026407127 0.00044553041 0.00051404041 -0.00016735702 -2.7683533 0 1206300 -2.7683533 -2.7683533 -3.7474165e-07 9.4154023e-07 1.2649362e-06 -3.3307014e-06 -2.7683533 0 1206400 -2.7683533 -2.7683533 -2.3125228e-08 -4.2094455e-07 -9.056919e-07 1.2572608e-06 -2.7683533 0 1206440 -2.7683533 -2.7683533 1.1397269e-06 1.8357128e-06 6.6538051e-08 1.5169297e-06 -2.7683533 0 Loop time of 2.41089 on 1 procs for 780 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76832461021 -2.768353259 -2.768353259 Force two-norm initial, final = 0.0115022 3.55169e-09 Force max component initial, final = 0.010464 2.54374e-09 Final line search alpha, max atom move = 1 2.54374e-09 Iterations, force evaluations = 780 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2174 | 2.2174 | 2.2174 | 0.0 | 91.97 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.03 Comm | 0.045086 | 0.045086 | 0.045086 | 0.0 | 1.87 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.07 Other | | 0.1456 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206440 -2.7671098 -2.7671098 4.4238737 -2.1602481 2.3795883 13.052281 -2.7671098 0 1206500 -2.7671887 -2.7671887 -0.54773059 -0.43334922 -1.0797106 -0.13013201 -2.7671887 0 1206600 -2.7671907 -2.7671907 0.058057188 0.026646266 0.10140821 0.046117086 -2.7671907 0 1206700 -2.7671907 -2.7671907 -0.0056786868 0.042679668 -0.061684576 0.0019688474 -2.7671907 0 1206800 -2.7671908 -2.7671908 -0.013364028 0.021274005 -0.025883128 -0.035482961 -2.7671908 0 1206900 -2.7671908 -2.7671908 0.0040923753 0.00080023758 0.0095677011 0.0019091872 -2.7671908 0 1206923 -2.7671908 -2.7671908 0.00011896011 0.00079553808 -0.00052841691 8.9759162e-05 -2.7671908 0 Loop time of 1.48823 on 1 procs for 483 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76710983731 -2.76719076278 -2.76719076278 Force two-norm initial, final = 0.0192846 1.38778e-06 Force max component initial, final = 0.018084 1.10271e-06 Final line search alpha, max atom move = 1 1.10271e-06 Iterations, force evaluations = 483 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4058 | 1.4058 | 1.4058 | 0.0 | 94.46 Neigh | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.15 Comm | 0.031599 | 0.031599 | 0.031599 | 0.0 | 2.12 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.05 Other | | 0.04757 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1206923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206923 -2.7656823 -2.7656823 5.5924162 -1.7854949 2.5024973 16.060246 -2.7656823 0 1207000 -2.765798 -2.765798 0.14960414 -0.313127 0.25960845 0.50233096 -2.765798 0 1207100 -2.7658001 -2.7658001 -0.021676112 -0.088125931 0.042964345 -0.019866749 -2.7658001 0 1207200 -2.7658003 -2.7658003 -0.035975769 -0.057427546 0.0097408313 -0.060240593 -2.7658003 0 1207300 -2.7658003 -2.7658003 0.0054766663 -0.00013139112 0.009982839 0.0065785512 -2.7658003 0 1207400 -2.7658003 -2.7658003 0.0010413943 0.00081078183 -0.0036905822 0.0060039834 -2.7658003 0 1207500 -2.7658003 -2.7658003 -0.0011226449 -0.00071393229 -0.0010940016 -0.0015600007 -2.7658003 0 1207600 -2.7658003 -2.7658003 0.00048129631 0.00054492222 0.00039101129 0.00050795541 -2.7658003 0 1207641 -2.7658003 -2.7658003 -6.9926964e-05 -0.00013065374 -3.5464625e-05 -4.3662521e-05 -2.7658003 0 Loop time of 2.49726 on 1 procs for 718 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76568234751 -2.76580030538 -2.76580030538 Force two-norm initial, final = 0.0234687 2.01031e-07 Force max component initial, final = 0.0222579 1.81163e-07 Final line search alpha, max atom move = 1 1.81163e-07 Iterations, force evaluations = 718 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3878 | 2.3878 | 2.3878 | 0.0 | 95.62 Neigh | 0.0025663 | 0.0025663 | 0.0025663 | 0.0 | 0.10 Comm | 0.038404 | 0.038404 | 0.038404 | 0.0 | 1.54 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.04 Other | | 0.06721 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 1207641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207641 -2.7667847 -2.7667847 -3.4306634 -0.72649771 0.7580906 -10.323583 -2.7667847 0 1207700 -2.7668413 -2.7668413 0.26094665 0.39686514 0.20894222 0.17703258 -2.7668413 0 1207800 -2.7668417 -2.7668417 0.013855825 -0.00021633621 0.020693561 0.021090252 -2.7668417 0 1207900 -2.7668417 -2.7668417 0.0069532253 0.014376752 0.0014759195 0.0050070044 -2.7668417 0 1208000 -2.7668417 -2.7668417 7.1450616e-05 0.00012032591 -1.5638511e-05 0.00010966444 -2.7668417 0 1208100 -2.7668417 -2.7668417 2.1615718e-05 4.0381287e-05 -1.0443981e-05 3.4909848e-05 -2.7668417 0 1208200 -2.7668417 -2.7668417 9.9322882e-06 1.8109667e-05 -3.8898296e-06 1.5577027e-05 -2.7668417 0 1208215 -2.7668417 -2.7668417 1.2884054e-06 8.3779335e-05 1.3893509e-06 -8.130347e-05 -2.7668417 0 Loop time of 2.4144 on 1 procs for 574 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76678468154 -2.7668416843 -2.7668416843 Force two-norm initial, final = 0.0148992 2.77772e-07 Force max component initial, final = 0.0143127 1.16123e-07 Final line search alpha, max atom move = 0.5 5.80616e-08 Iterations, force evaluations = 574 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2356 | 2.2356 | 2.2356 | 0.0 | 92.60 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.04 Comm | 0.060182 | 0.060182 | 0.060182 | 0.0 | 2.49 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.04 Other | | 0.1163 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208215 -2.7653699 -2.7653699 5.3141352 -2.4955275 2.788148 15.649785 -2.7653699 0 1208300 -2.7654768 -2.7654768 0.39843658 0.15028649 0.76198804 0.28303521 -2.7654768 0 1208400 -2.765481 -2.765481 0.049239251 -0.055162718 -0.015402461 0.21828293 -2.765481 0 1208500 -2.7654815 -2.7654815 -0.027491404 0.041832745 -0.028732032 -0.095574924 -2.7654815 0 1208600 -2.7654816 -2.7654816 0.028051152 0.04606554 0.0027149189 0.035372998 -2.7654816 0 1208700 -2.7654816 -2.7654816 0.00075129034 0.00024721484 0.00049543503 0.0015112212 -2.7654816 0 1208800 -2.7654816 -2.7654816 -8.8058262e-05 -9.8637853e-05 -0.00015250839 -1.3028545e-05 -2.7654816 0 1208900 -2.7654816 -2.7654816 -4.0846341e-05 -4.0843713e-05 -2.0648279e-05 -6.104703e-05 -2.7654816 0 1208917 -2.7654816 -2.7654816 -6.6135872e-07 2.67367e-06 -1.2932778e-06 -3.3644684e-06 -2.7654816 0 Loop time of 1.85149 on 1 procs for 702 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76536989458 -2.76548158986 -2.76548158986 Force two-norm initial, final = 0.0230767 9.08046e-09 Force max component initial, final = 0.0216914 4.66305e-09 Final line search alpha, max atom move = 1 4.66305e-09 Iterations, force evaluations = 702 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.701 | 1.701 | 1.701 | 0.0 | 91.87 Neigh | 0.002882 | 0.002882 | 0.002882 | 0.0 | 0.16 Comm | 0.062835 | 0.062835 | 0.062835 | 0.0 | 3.39 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.07 Other | | 0.08336 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1208917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208917 -2.7640731 -2.7640731 5.132535 -2.254628 2.4911849 15.161048 -2.7640731 0 1209000 -2.7641753 -2.7641753 0.11933029 0.11620636 0.1184489 0.12333561 -2.7641753 0 1209100 -2.7641765 -2.7641765 0.031644605 0.017086372 0.043827469 0.034019976 -2.7641765 0 1209200 -2.7641765 -2.7641765 0.021049786 0.036563463 -0.0019298461 0.028515743 -2.7641765 0 1209300 -2.7641765 -2.7641765 -0.0019272796 -0.002530089 -0.0011853311 -0.0020664187 -2.7641765 0 1209400 -2.7641765 -2.7641765 0.00021929271 -0.00033314169 0.0018002558 -0.00080923597 -2.7641765 0 1209476 -2.7641765 -2.7641765 -2.4538594e-06 -5.6700402e-05 5.1761957e-05 -2.4231337e-06 -2.7641765 0 Loop time of 1.42677 on 1 procs for 559 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76407311268 -2.76417653423 -2.76417653423 Force two-norm initial, final = 0.0222682 1.07539e-07 Force max component initial, final = 0.0210213 7.86525e-08 Final line search alpha, max atom move = 1 7.86525e-08 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 94.09 Neigh | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.11 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 1.13 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.04 Other | | 0.0658 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1209476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209476 -2.7629358 -2.7629358 4.386038 -2.2605288 1.954029 13.464614 -2.7629358 0 1209500 -2.7630115 -2.7630115 0.32643266 0.14543604 0.42672549 0.40713645 -2.7630115 0 1209600 -2.763017 -2.763017 0.035721179 0.026265892 0.06794283 0.012954816 -2.763017 0 1209700 -2.7630171 -2.7630171 0.0077831009 0.0063652109 0.0020313966 0.014952695 -2.7630171 0 1209800 -2.7630171 -2.7630171 -0.0020888599 0.001250622 -0.0049554129 -0.0025617888 -2.7630171 0 1209900 -2.7630171 -2.7630171 -0.00027916211 -0.00067998668 -0.00061613717 0.00045863752 -2.7630171 0 1209914 -2.7630171 -2.7630171 -0.00028737357 -0.00021864063 -0.00022685654 -0.00041662353 -2.7630171 0 Loop time of 1.21968 on 1 procs for 438 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76293579329 -2.76301706656 -2.76301706656 Force two-norm initial, final = 0.0197712 7.43816e-07 Force max component initial, final = 0.0186757 5.77841e-07 Final line search alpha, max atom move = 1 5.77841e-07 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.16 | 1.16 | 1.16 | 0.0 | 95.10 Neigh | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.13 Comm | 0.014043 | 0.014043 | 0.014043 | 0.0 | 1.15 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.04315 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1209914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209914 -2.7619996 -2.7619996 3.9603171 -1.3839306 1.9236136 11.341268 -2.7619996 0 1210000 -2.7620569 -2.7620569 -0.074743121 0.21503192 -0.22219628 -0.217065 -2.7620569 0 1210100 -2.7620574 -2.7620574 -0.038952845 -0.053985211 -0.031326009 -0.031547317 -2.7620574 0 1210200 -2.7620574 -2.7620574 0.0033163566 -0.023038395 0.01578942 0.017198045 -2.7620574 0 1210300 -2.7620574 -2.7620574 -0.0021111317 -0.0031227536 -0.0020049068 -0.0012057348 -2.7620574 0 1210400 -2.7620574 -2.7620574 -0.00028009088 -0.00027984572 -0.00042882495 -0.00013160198 -2.7620574 0 1210451 -2.7620574 -2.7620574 -0.00027099782 -0.00033176985 -0.00016491089 -0.00031631272 -2.7620574 0 Loop time of 1.40577 on 1 procs for 537 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76199961987 -2.76205742093 -2.76205742093 Force two-norm initial, final = 0.0166068 7.04362e-07 Force max component initial, final = 0.0157354 4.60464e-07 Final line search alpha, max atom move = 1 4.60464e-07 Iterations, force evaluations = 537 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 94.24 Neigh | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.12 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 1.13 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.06243 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210451 -2.7612814 -2.7612814 3.0841875 -1.1749825 1.664858 8.7626869 -2.7612814 0 1210500 -2.7613172 -2.7613172 0.57394025 1.2607978 0.052796878 0.40822609 -2.7613172 0 1210600 -2.7613184 -2.7613184 -0.0028129954 0.0065155646 0.00042383919 -0.01537839 -2.7613184 0 1210700 -2.7613184 -2.7613184 -0.0019088339 -0.0012573084 -0.00069610878 -0.0037730844 -2.7613184 0 1210800 -2.7613184 -2.7613184 -1.6338155e-05 -5.4400206e-06 -9.4684664e-06 -3.4105978e-05 -2.7613184 0 1210806 -2.7613184 -2.7613184 4.4288478e-08 -4.0284396e-06 -3.3884251e-06 7.5497301e-06 -2.7613184 0 Loop time of 0.775278 on 1 procs for 355 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 = -2.76128141955 -2.76131842498 -2.76131842498 Force two-norm initial, final = 0.0128877 1.50296e-08 Force max component initial, final = 0.0121612 1.04779e-08 Final line search alpha, max atom move = 0.5 5.23896e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72847 | 0.72847 | 0.72847 | 0.0 | 93.96 Neigh | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Comm | 0.011454 | 0.011454 | 0.011454 | 0.0 | 1.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.03383 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210806 -2.7607964 -2.7607964 1.982657 -0.83400819 0.82943431 5.9525448 -2.7607964 0 1210900 -2.7608127 -2.7608127 -0.013998463 -0.0099645445 -0.0045968936 -0.027433952 -2.7608127 0 1211000 -2.7608127 -2.7608127 -0.00060852724 -0.0066045566 -0.011587131 0.016366106 -2.7608127 0 1211081 -2.7608127 -2.7608127 -0.00012470703 -0.00012767203 -0.00011278104 -0.00013366801 -2.7608127 0 Loop time of 0.745069 on 1 procs for 275 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76079635708 -2.7608126766 -2.7608126766 Force two-norm initial, final = 0.00869553 3.69186e-07 Force max component initial, final = 0.00826322 1.85554e-07 Final line search alpha, max atom move = 1 1.85554e-07 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70402 | 0.70402 | 0.70402 | 0.0 | 94.49 Neigh | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.16 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 1.42 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.08 Other | | 0.02865 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211081 -2.7605307 -2.7605307 0.72260079 -0.69908844 0.14355416 2.7233366 -2.7605307 0 1211100 -2.7605346 -2.7605346 -0.018049514 -0.075103333 -0.061457884 0.082412675 -2.7605346 0 1211200 -2.7605348 -2.7605348 -0.016042 0.011225545 0.0045761406 -0.063927687 -2.7605348 0 1211300 -2.7605348 -2.7605348 -0.0078750835 -0.010770044 -0.010918798 -0.0019364093 -2.7605348 0 1211400 -2.7605348 -2.7605348 0.0012462126 -0.00030306643 -0.00016141733 0.0042031215 -2.7605348 0 1211500 -2.7605348 -2.7605348 -0.00014506219 -0.00026457739 2.6189629e-05 -0.0001967988 -2.7605348 0 1211600 -2.7605348 -2.7605348 -7.2301103e-08 1.2252704e-07 -1.5390968e-07 -1.8552067e-07 -2.7605348 0 1211684 -2.7605348 -2.7605348 -6.0585093e-10 -4.3205029e-10 -1.3371816e-09 -4.832088e-11 -2.7605348 0 Loop time of 1.43826 on 1 procs for 603 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76053068026 -2.76053480358 -2.76053480358 Force two-norm initial, final = 0.00406691 3.09707e-12 Force max component initial, final = 0.00378106 1.85664e-12 Final line search alpha, max atom move = 1 1.85664e-12 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 1.29 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.07 Other | | 0.05595 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211684 -2.7604828 -2.7604828 0.54692485 -0.0098341795 0.57007101 1.0805377 -2.7604828 0 1211700 -2.7604831 -2.7604831 0.075392173 0.056546885 0.30766577 -0.13803614 -2.7604831 0 1211800 -2.7604831 -2.7604831 -0.025301238 -0.040298857 -0.022140018 -0.013464841 -2.7604831 0 1211900 -2.7604831 -2.7604831 0.0013688887 -0.00044845647 0.0015663039 0.0029888187 -2.7604831 0 1212000 -2.7604831 -2.7604831 0.00095953168 0.0048010696 0.0022651162 -0.0041875908 -2.7604831 0 1212100 -2.7604831 -2.7604831 1.8470411e-05 7.1437356e-06 2.9749877e-05 1.8517621e-05 -2.7604831 0 1212200 -2.7604831 -2.7604831 -2.863286e-06 5.749183e-06 -7.6922027e-06 -6.6468385e-06 -2.7604831 0 1212300 -2.7604831 -2.7604831 -1.2720639e-07 -1.4702794e-06 1.3506619e-07 9.5359404e-07 -2.7604831 0 1212390 -2.7604831 -2.7604831 -9.1313345e-10 -5.9830398e-09 4.1097645e-10 2.832663e-09 -2.7604831 0 Loop time of 2.18097 on 1 procs for 706 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76048277319 -2.76048312909 -2.76048312909 Force two-norm initial, final = 0.00171576 3.70659e-10 Force max component initial, final = 0.0015003 8.02706e-11 Final line search alpha, max atom move = 0.5 4.01353e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0166 | 2.0166 | 2.0166 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038339 | 0.038339 | 0.038339 | 0.0 | 1.76 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.06 Other | | 0.1245 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212390 -2.760656 -2.760656 -0.67438465 0.3038192 -0.28052929 -2.0464439 -2.760656 0 1212400 -2.7606576 -2.7606576 -0.028125605 0.006808133 -0.057737749 -0.0334472 -2.7606576 0 1212500 -2.760658 -2.760658 -0.0026411441 -0.0047368044 -0.0025720419 -0.00061458586 -2.760658 0 1212600 -2.760658 -2.760658 -0.0068952168 0.003354199 -0.012229348 -0.011810501 -2.760658 0 1212700 -2.760658 -2.760658 -0.00067144579 -0.0012609606 -0.00011818132 -0.00063519546 -2.760658 0 1212760 -2.760658 -2.760658 2.1589288e-05 2.3547781e-05 5.1280296e-05 -1.0060213e-05 -2.760658 0 Loop time of 1.26318 on 1 procs for 370 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76065598965 -2.76065801828 -2.76065801828 Force two-norm initial, final = 0.00299169 1.53932e-07 Force max component initial, final = 0.00284155 7.12007e-08 Final line search alpha, max atom move = 0.5 3.56003e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.193 | 1.193 | 1.193 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 2.26 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.04075 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1212760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212760 -2.7610446 -2.7610446 -1.5068701 0.65686445 -0.62036711 -4.5571075 -2.7610446 0 1212800 -2.7610545 -2.7610545 0.28683532 0.42957301 0.20491405 0.2260189 -2.7610545 0 1212900 -2.7610548 -2.7610548 -0.0011846743 0.027897136 -0.026167377 -0.0052837817 -2.7610548 0 1213000 -2.7610548 -2.7610548 -0.0069121099 -0.010322513 -0.0057576453 -0.004656172 -2.7610548 0 1213087 -2.7610548 -2.7610548 -0.00048095445 -0.00019716438 -0.0008101254 -0.00043557358 -2.7610548 0 Loop time of 1.11562 on 1 procs for 327 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76104456988 -2.76105484458 -2.76105484458 Force two-norm initial, final = 0.00665832 1.31374e-06 Force max component initial, final = 0.00632733 1.1247e-06 Final line search alpha, max atom move = 1 1.1247e-06 Iterations, force evaluations = 327 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029272 | 0.029272 | 0.029272 | 0.0 | 2.62 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.07 Other | | 0.06771 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1213087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213087 -2.7616483 -2.7616483 -2.4822745 0.94367272 -1.3709685 -7.0195278 -2.7616483 0 1213100 -2.7616686 -2.7616686 -0.30467961 -0.54134453 -0.12598417 -0.24671014 -2.7616686 0 1213200 -2.7616728 -2.7616728 0.045569879 0.19453601 -0.19833768 0.1405113 -2.7616728 0 1213300 -2.7616731 -2.7616731 0.016038869 -0.0072717902 0.036329665 0.019058733 -2.7616731 0 1213400 -2.7616731 -2.7616731 -0.00093319921 0.0094062403 -0.014082291 0.0018764531 -2.7616731 0 1213500 -2.7616731 -2.7616731 -0.0079059843 -0.021729654 0.011569989 -0.013558288 -2.7616731 0 1213600 -2.7616731 -2.7616731 -0.00067023968 0.00082990984 -0.0021089595 -0.00073166937 -2.7616731 0 1213700 -2.7616731 -2.7616731 -2.4057313e-05 -0.00041243069 0.00040124012 -6.0981364e-05 -2.7616731 0 1213707 -2.7616731 -2.7616731 0.00029230492 0.00013342262 0.00070027279 4.3219345e-05 -2.7616731 0 Loop time of 2.12294 on 1 procs for 620 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76164825454 -2.76167314258 -2.76167314258 Force two-norm initial, final = 0.0103352 9.93809e-07 Force max component initial, final = 0.00974511 9.72018e-07 Final line search alpha, max atom move = 1 9.72018e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9855 | 1.9855 | 1.9855 | 0.0 | 93.53 Neigh | 0.0050871 | 0.0050871 | 0.0050871 | 0.0 | 0.24 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 1.07 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.06 Other | | 0.1082 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213707 -2.7624676 -2.7624676 -2.879679 1.5335659 -1.4355656 -8.7370372 -2.7624676 0 1213800 -2.7625099 -2.7625099 0.40344136 0.075013147 0.61776239 0.51754854 -2.7625099 0 1213900 -2.7625112 -2.7625112 -0.050789534 -0.17613506 -0.051525126 0.075291589 -2.7625112 0 1214000 -2.7625113 -2.7625113 -0.0023497188 0.012668709 -0.015294724 -0.0044231415 -2.7625113 0 1214100 -2.7625113 -2.7625113 0.0074357649 0.0030509725 0.013221839 0.0060344827 -2.7625113 0 1214200 -2.7625113 -2.7625113 -0.0075431454 -0.003126994 -0.014489148 -0.0050132945 -2.7625113 0 1214300 -2.7625113 -2.7625113 0.0012400672 0.00065139618 0.0024803113 0.00058849424 -2.7625113 0 1214400 -2.7625113 -2.7625113 -0.0010643685 -0.00075786014 -0.002151399 -0.0002838463 -2.7625113 0 1214500 -2.7625113 -2.7625113 -0.00022737061 -0.00018225409 -0.00039670495 -0.00010315279 -2.7625113 0 1214600 -2.7625113 -2.7625113 4.3025507e-05 -2.0516588e-05 6.5376752e-05 8.4216358e-05 -2.7625113 0 1214616 -2.7625113 -2.7625113 -1.5384229e-06 3.6364104e-05 -1.5650843e-05 -2.5328529e-05 -2.7625113 0 Loop time of 4.58096 on 1 procs for 909 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7624676362 -2.7625112895 -2.7625112895 Force two-norm initial, final = 0.0129097 6.59358e-08 Force max component initial, final = 0.0121271 5.04589e-08 Final line search alpha, max atom move = 1 5.04589e-08 Iterations, force evaluations = 909 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2546 | 4.2546 | 4.2546 | 0.0 | 92.88 Neigh | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.03 Comm | 0.070765 | 0.070765 | 0.070765 | 0.0 | 1.54 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.01 Modify | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 0.05 Other | | 0.2519 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214616 -2.7635057 -2.7635057 -3.2178776 2.3380827 -1.3976791 -10.594036 -2.7635057 0 1214700 -2.7635643 -2.7635643 -0.81030334 -0.8330646 -1.0782305 -0.51961491 -2.7635643 0 1214800 -2.763567 -2.763567 0.14429931 0.0098325939 0.047894864 0.37517046 -2.763567 0 1214900 -2.7635674 -2.7635674 0.010252577 0.091978836 0.014408169 -0.075629274 -2.7635674 0 1215000 -2.7635674 -2.7635674 -0.043632645 -0.0097150379 -0.014430449 -0.10675245 -2.7635674 0 1215100 -2.7635674 -2.7635674 0.014121786 0.0021215209 0.0031252945 0.037118544 -2.7635674 0 1215200 -2.7635674 -2.7635674 -0.00067339388 -0.00031283086 -0.00031012672 -0.001397224 -2.7635674 0 1215244 -2.7635674 -2.7635674 4.4668405e-05 -0.00017935288 -0.0001876925 0.00050105059 -2.7635674 0 Loop time of 3.28457 on 1 procs for 628 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76350567253 -2.76356744698 -2.76356744698 Force two-norm initial, final = 0.0157043 7.89507e-07 Force max component initial, final = 0.0147009 6.95319e-07 Final line search alpha, max atom move = 1 6.95319e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0656 | 3.0656 | 3.0656 | 0.0 | 93.33 Neigh | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.06 Comm | 0.093292 | 0.093292 | 0.093292 | 0.0 | 2.84 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.05 Other | | 0.1218 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215244 -2.7647096 -2.7647096 -4.2641904 1.8253391 -1.9755528 -12.642357 -2.7647096 0 1215300 -2.76479 -2.76479 -0.13520714 -0.46363373 -0.30465527 0.36266758 -2.76479 0 1215400 -2.7647952 -2.7647952 0.10514482 0.27587361 -0.11460445 0.1541653 -2.7647952 0 1215500 -2.7647965 -2.7647965 0.21295511 0.17641036 0.21933857 0.2431164 -2.7647965 0 1215600 -2.7647971 -2.7647971 0.26009602 -0.24013123 0.4510765 0.56934277 -2.7647971 0 1215700 -2.7647973 -2.7647973 0.0020373509 -0.0013866454 0.004022408 0.0034762901 -2.7647973 0 1215800 -2.7647973 -2.7647973 9.979655e-05 -5.3148391e-05 0.00018532791 0.00016721013 -2.7647973 0 1215897 -2.7647973 -2.7647973 -1.0056659e-06 5.426789e-07 -1.5586243e-06 -2.0010524e-06 -2.7647973 0 Loop time of 3.41441 on 1 procs for 653 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76470956175 -2.76479731613 -2.76479731613 Force two-norm initial, final = 0.0185319 3.66744e-09 Force max component initial, final = 0.0175386 2.77611e-09 Final line search alpha, max atom move = 1 2.77611e-09 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2114 | 3.2114 | 3.2114 | 0.0 | 94.05 Neigh | 0.0022359 | 0.0022359 | 0.0022359 | 0.0 | 0.07 Comm | 0.057086 | 0.057086 | 0.057086 | 0.0 | 1.67 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.05 Other | | 0.1419 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215897 -2.7660428 -2.7660428 -4.574564 2.0303695 -2.2520546 -13.502007 -2.7660428 0 1215900 -2.7660549 -2.7660549 3.6065663 -7.1822784 4.535175 13.466802 -2.7660549 0 1216000 -2.7661415 -2.7661415 -0.080681517 0.3127255 -0.46197926 -0.092790793 -2.7661415 0 1216100 -2.7661435 -2.7661435 0.083528603 -0.080812472 0.14435667 0.18704161 -2.7661435 0 1216200 -2.7661437 -2.7661437 -0.062735465 -0.035536818 -0.038239801 -0.11442977 -2.7661437 0 1216300 -2.7661438 -2.7661438 -0.0036576971 -0.0043821436 -0.015842359 0.0092514118 -2.7661438 0 1216400 -2.7661438 -2.7661438 0.00052972869 -0.0053427257 0.00031695533 0.0066149564 -2.7661438 0 1216500 -2.7661438 -2.7661438 0.0014227433 0.001036639 0.0011101427 0.0021214483 -2.7661438 0 1216600 -2.7661438 -2.7661438 -2.5318184e-06 -1.4914336e-06 3.2451249e-06 -9.3491466e-06 -2.7661438 0 1216607 -2.7661438 -2.7661438 1.2709594e-07 5.453036e-07 6.9450781e-08 -2.3346655e-07 -2.7661438 0 Loop time of 3.7645 on 1 procs for 710 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76604280409 -2.76614379386 -2.76614379386 Force two-norm initial, final = 0.019841 2.65522e-08 Force max component initial, final = 0.0187244 6.21729e-09 Final line search alpha, max atom move = 0.5 3.10865e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5195 | 3.5195 | 3.5195 | 0.0 | 93.49 Neigh | 0.0026879 | 0.0026879 | 0.0026879 | 0.0 | 0.07 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 1.20 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.05 Other | | 0.1951 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216607 -2.7673765 -2.7673765 -4.6536574 1.7316633 -2.4494262 -13.243209 -2.7673765 0 1216700 -2.7674706 -2.7674706 0.24179051 -0.13961069 0.53205066 0.33293157 -2.7674706 0 1216800 -2.7674733 -2.7674733 0.16600623 0.44153966 0.046960843 0.0095181995 -2.7674733 0 1216900 -2.7674735 -2.7674735 -0.042746741 -0.023436571 -0.053538479 -0.051265172 -2.7674735 0 1217000 -2.7674735 -2.7674735 -0.0071594641 -0.03246376 0.091040996 -0.080055628 -2.7674735 0 1217100 -2.7674735 -2.7674735 -0.00027555164 0.00028569175 -0.00083901587 -0.00027333081 -2.7674735 0 1217200 -2.7674735 -2.7674735 -1.5291117e-05 -7.080212e-05 -4.5481758e-05 7.0410527e-05 -2.7674735 0 1217300 -2.7674735 -2.7674735 -2.7980603e-06 -1.6894244e-06 2.6706653e-06 -9.3754219e-06 -2.7674735 0 1217314 -2.7674735 -2.7674735 4.4455752e-09 1.3755387e-08 -4.2513832e-08 4.2095171e-08 -2.7674735 0 Loop time of 3.72363 on 1 procs for 707 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76737653669 -2.76747350772 -2.76747350772 Force two-norm initial, final = 0.0194751 1.21245e-09 Force max component initial, final = 0.0183586 2.65473e-10 Final line search alpha, max atom move = 0.5 1.32737e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4418 | 3.4418 | 3.4418 | 0.0 | 92.43 Neigh | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 0.08 Comm | 0.074212 | 0.074212 | 0.074212 | 0.0 | 1.99 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.05 Other | | 0.2029 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217314 -2.7685276 -2.7685276 -3.7738797 2.2695115 -2.4820869 -11.109064 -2.7685276 0 1217400 -2.7685929 -2.7685929 -0.18684047 -0.41739137 0.32623271 -0.46936275 -2.7685929 0 1217500 -2.7685959 -2.7685959 -0.020631267 -0.13296219 0.17223492 -0.10116652 -2.7685959 0 1217600 -2.7685963 -2.7685963 0.011829595 -0.047714087 0.13073336 -0.04753049 -2.7685963 0 1217700 -2.7685963 -2.7685963 0.046616783 0.049365509 0.054727685 0.035757156 -2.7685963 0 1217800 -2.7685963 -2.7685963 -0.019657927 -0.01161207 -0.024506525 -0.022855187 -2.7685963 0 1217900 -2.7685963 -2.7685963 6.0004745e-05 4.1591149e-05 4.8036917e-05 9.038617e-05 -2.7685963 0 1218000 -2.7685963 -2.7685963 -2.0717225e-05 -1.8418766e-05 -2.105635e-05 -2.2676559e-05 -2.7685963 0 1218010 -2.7685963 -2.7685963 2.788765e-05 0.00011318457 7.3003149e-05 -0.00010252477 -2.7685963 0 Loop time of 3.75493 on 1 procs for 696 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76852755313 -2.76859633131 -2.76859633131 Force two-norm initial, final = 0.0166331 2.35062e-07 Force max component initial, final = 0.0153948 1.5678e-07 Final line search alpha, max atom move = 1 1.5678e-07 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5273 | 3.5273 | 3.5273 | 0.0 | 93.94 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 0.46 Comm | 0.040489 | 0.040489 | 0.040489 | 0.0 | 1.08 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.05 Other | | 0.1676 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218010 -2.7692377 -2.7692377 -2.2691123 2.25224 -2.2801535 -6.7794234 -2.7692377 0 1218100 -2.7692633 -2.7692633 -0.086975448 -0.19586627 -0.16232425 0.097264182 -2.7692633 0 1218200 -2.7692633 -2.7692633 -0.002711489 -0.0025197094 -0.0020793459 -0.0035354116 -2.7692633 0 1218300 -2.7692633 -2.7692633 -0.00013305127 7.963899e-05 5.4056983e-06 -0.0004841985 -2.7692633 0 1218310 -2.7692633 -2.7692633 -0.00033060437 -0.0002978136 -0.00034251758 -0.00035148194 -2.7692633 0 Loop time of 1.23374 on 1 procs for 300 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76923766427 -2.76926328518 -2.76926328518 Force two-norm initial, final = 0.0107121 7.96872e-07 Force max component initial, final = 0.00939228 4.86971e-07 Final line search alpha, max atom move = 1 4.86971e-07 Iterations, force evaluations = 300 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1807 | 1.1807 | 1.1807 | 0.0 | 95.70 Neigh | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.16 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 1.09 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.07 Other | | 0.03671 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218310 -2.7692746 -2.7692746 0.01013606 2.1541888 -1.9119258 -0.21185486 -2.7692746 0 1218400 -2.7692749 -2.7692749 0.0016811669 0.0024017685 0.00061226549 0.0020294667 -2.7692749 0 1218500 -2.7692749 -2.7692749 7.974132e-05 0.00010148717 5.9912348e-05 7.7824437e-05 -2.7692749 0 1218517 -2.7692749 -2.7692749 3.3101259e-05 -2.9254152e-06 6.6963894e-05 3.5265299e-05 -2.7692749 0 Loop time of 0.948088 on 1 procs for 207 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76927462666 -2.76927492266 -2.76927492266 Force two-norm initial, final = 0.0040013 1.07707e-07 Force max component initial, final = 0.00298396 9.27663e-08 Final line search alpha, max atom move = 1 9.27663e-08 Iterations, force evaluations = 207 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88797 | 0.88797 | 0.88797 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 2.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.05 Other | | 0.03938 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218517 -2.7685377 -2.7685377 2.1688769 1.0941357 -1.6619054 7.0744004 -2.7685377 0 1218600 -2.7685642 -2.7685642 -0.042377766 0.179702 -0.067686696 -0.23914861 -2.7685642 0 1218700 -2.7685645 -2.7685645 -0.078797717 -0.071123838 -0.066814773 -0.09845454 -2.7685645 0 1218800 -2.7685645 -2.7685645 -0.0059703944 -0.023673478 -0.00136739 0.0071296852 -2.7685645 0 1218900 -2.7685645 -2.7685645 -0.016601962 -0.01015781 -0.019406339 -0.020241737 -2.7685645 0 1219000 -2.7685645 -2.7685645 -0.00040277086 -0.0005421323 -0.00061291071 -5.3269553e-05 -2.7685645 0 1219062 -2.7685645 -2.7685645 2.5176088e-05 -8.3888568e-05 6.4158601e-05 9.5258229e-05 -2.7685645 0 Loop time of 2.83545 on 1 procs for 545 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76853772792 -2.76856454127 -2.76856454127 Force two-norm initial, final = 0.0105801 2.43536e-07 Force max component initial, final = 0.0097994 1.31943e-07 Final line search alpha, max atom move = 0.5 6.59713e-08 Iterations, force evaluations = 545 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6406 | 2.6406 | 2.6406 | 0.0 | 93.13 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.03 Comm | 0.053897 | 0.053897 | 0.053897 | 0.0 | 1.90 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.04 Other | | 0.1388 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1219062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219062 -2.7671363 -2.7671363 5.1656387 0.97779282 -0.37912765 14.898251 -2.7671363 0 1219100 -2.7672356 -2.7672356 -0.20127507 0.64331661 -0.81945052 -0.42769129 -2.7672356 0 1219200 -2.7672407 -2.7672407 -0.042113324 -0.23470079 -0.10654961 0.21491043 -2.7672407 0 1219300 -2.7672408 -2.7672408 -0.02364879 -0.033229432 0.051339837 -0.089056776 -2.7672408 0 1219400 -2.7672409 -2.7672409 0.02572622 0.052447323 0.0062778497 0.018453488 -2.7672409 0 1219500 -2.7672409 -2.7672409 0.0021178485 0.0043564634 0.001677246 0.00031983606 -2.7672409 0 1219600 -2.7672409 -2.7672409 9.8721251e-05 0.0014265027 -0.00028739361 -0.00084294535 -2.7672409 0 1219700 -2.7672409 -2.7672409 -0.00022340171 -0.00011322754 -0.00017595051 -0.00038102707 -2.7672409 0 1219783 -2.7672409 -2.7672409 -5.4686735e-07 -2.358837e-06 -3.4671422e-06 4.1853772e-06 -2.7672409 0 Loop time of 2.95422 on 1 procs for 721 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76713630091 -2.76724086132 -2.76724086132 Force two-norm initial, final = 0.0214712 1.18128e-08 Force max component initial, final = 0.0206398 5.79794e-09 Final line search alpha, max atom move = 0.5 2.89897e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7747 | 2.7747 | 2.7747 | 0.0 | 93.92 Neigh | 0.0030828 | 0.0030828 | 0.0030828 | 0.0 | 0.10 Comm | 0.054433 | 0.054433 | 0.054433 | 0.0 | 1.84 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.05 Other | | 0.1202 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1219783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219783 -2.7653672 -2.7653672 7.3220107 0.69191759 0.82655411 20.447561 -2.7653672 0 1219800 -2.7655294 -2.7655294 0.25929597 0.19376177 0.68915875 -0.10503262 -2.7655294 0 1219900 -2.7655504 -2.7655504 0.072926581 0.051758841 0.10204885 0.064972048 -2.7655504 0 1220000 -2.7655506 -2.7655506 -0.0056864526 -0.0017008357 -0.01877821 0.0034196876 -2.7655506 0 1220100 -2.7655506 -2.7655506 -0.00085014648 -0.0013582298 0.00085900892 -0.0020512185 -2.7655506 0 1220200 -2.7655506 -2.7655506 7.5191926e-05 5.2887671e-05 0.00010428165 6.8406462e-05 -2.7655506 0 1220300 -2.7655506 -2.7655506 5.8156153e-06 -1.0554254e-05 1.1079303e-05 1.6921796e-05 -2.7655506 0 1220373 -2.7655506 -2.7655506 -8.8617994e-06 -1.7504729e-05 3.1501956e-06 -1.2230865e-05 -2.7655506 0 Loop time of 2.17673 on 1 procs for 590 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76536718456 -2.7655505744 -2.7655505744 Force two-norm initial, final = 0.0293894 3.25224e-08 Force max component initial, final = 0.028337 2.42728e-08 Final line search alpha, max atom move = 1 2.42728e-08 Iterations, force evaluations = 590 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0187 | 2.0187 | 2.0187 | 0.0 | 92.74 Neigh | 0.0041063 | 0.0041063 | 0.0041063 | 0.0 | 0.19 Comm | 0.069343 | 0.069343 | 0.069343 | 0.0 | 3.19 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.06 Other | | 0.08307 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1220373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220373 -2.7635192 -2.7635192 7.426138 -0.40033304 0.57674632 22.102001 -2.7635192 0 1220400 -2.7637168 -2.7637168 2.5827061 2.3323893 4.8613333 0.55439554 -2.7637168 0 1220500 -2.7637314 -2.7637314 0.040567977 0.02059602 0.0075967029 0.093511208 -2.7637314 0 1220600 -2.7637314 -2.7637314 0.007158789 0.0011155801 0.011657111 0.0087036755 -2.7637314 0 1220700 -2.7637314 -2.7637314 0.00019095382 -0.00014840784 0.00073365783 -1.2388517e-05 -2.7637314 0 1220711 -2.7637314 -2.7637314 -0.00027060519 -0.00022824151 -0.00044940883 -0.00013416523 -2.7637314 0 Loop time of 1.3419 on 1 procs for 338 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76351919392 -2.7637314468 -2.7637314468 Force two-norm initial, final = 0.031765 8.93317e-07 Force max component initial, final = 0.0306441 6.2337e-07 Final line search alpha, max atom move = 1 6.2337e-07 Iterations, force evaluations = 338 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 91.70 Neigh | 0.004385 | 0.004385 | 0.004385 | 0.0 | 0.33 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 0.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.09343 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1220711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220711 -2.7617465 -2.7617465 7.6913461 -0.24590373 1.0391236 22.280818 -2.7617465 0 1220800 -2.7619574 -2.7619574 0.16232708 0.33370933 -0.07100046 0.22427238 -2.7619574 0 1220900 -2.7619579 -2.7619579 -0.026677777 -0.042862459 -0.014204051 -0.022966822 -2.7619579 0 1221000 -2.7619579 -2.7619579 0.0022781108 0.0037195335 0.0012980371 0.001816762 -2.7619579 0 1221095 -2.7619579 -2.7619579 0.00017502144 -8.0725004e-05 0.00021498097 0.00039080834 -2.7619579 0 Loop time of 1.60231 on 1 procs for 384 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76174645222 -2.7619578864 -2.7619578864 Force two-norm initial, final = 0.0320254 7.82584e-07 Force max component initial, final = 0.0309072 5.42102e-07 Final line search alpha, max atom move = 1 5.42102e-07 Iterations, force evaluations = 384 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.532 | 1.532 | 1.532 | 0.0 | 95.61 Neigh | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 0.14 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 0.86 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.05 Other | | 0.0533 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1221095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221095 -2.7601573 -2.7601573 6.7560999 -1.1758138 0.76124726 20.682866 -2.7601573 0 1221100 -2.76027 -2.76027 -12.690135 -10.52772 -7.646121 -19.896565 -2.76027 0 1221200 -2.7603365 -2.7603365 0.21920545 0.2726262 0.26551385 0.1194763 -2.7603365 0 1221300 -2.7603373 -2.7603373 0.16989735 0.091679595 0.19571683 0.22229564 -2.7603373 0 1221400 -2.7603377 -2.7603377 0.012271513 0.087871665 0.0077757762 -0.058832901 -2.7603377 0 1221500 -2.7603381 -2.7603381 0.01400974 0.014710215 0.025939965 0.0013790383 -2.7603381 0 1221600 -2.7603381 -2.7603381 -0.00060164144 0.034474856 -0.019397302 -0.016882479 -2.7603381 0 1221700 -2.7603381 -2.7603381 -5.3236803e-05 -0.00011712826 3.5082971e-05 -7.7665118e-05 -2.7603381 0 1221723 -2.7603381 -2.7603381 1.3499192e-05 2.0039025e-05 5.5847316e-06 1.4873818e-05 -2.7603381 0 Loop time of 1.84184 on 1 procs for 628 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76015725558 -2.76033808247 -2.76033808247 Force two-norm initial, final = 0.0297478 4.1009e-08 Force max component initial, final = 0.0287056 2.78278e-08 Final line search alpha, max atom move = 1 2.78278e-08 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 93.49 Neigh | 0.004545 | 0.004545 | 0.004545 | 0.0 | 0.25 Comm | 0.050105 | 0.050105 | 0.050105 | 0.0 | 2.72 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.06 Other | | 0.06402 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1221723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221723 -2.758783 -2.758783 6.1117715 -1.3803979 0.87465171 18.841061 -2.758783 0 1221800 -2.7589273 -2.7589273 0.61192207 0.33119935 0.39048777 1.1140791 -2.7589273 0 1221900 -2.7589293 -2.7589293 0.10518332 0.037695724 0.032175634 0.2456786 -2.7589293 0 1222000 -2.7589294 -2.7589294 0.033252739 0.00450773 -0.0049871552 0.10023764 -2.7589294 0 1222100 -2.7589295 -2.7589295 0.066846797 0.061833118 0.080002206 0.058705066 -2.7589295 0 1222200 -2.7589295 -2.7589295 -0.0026242647 -0.0037501642 -0.0014806369 -0.0026419931 -2.7589295 0 1222300 -2.7589295 -2.7589295 0.00021128322 0.00018880872 0.0002405436 0.00020449735 -2.7589295 0 1222400 -2.7589295 -2.7589295 -1.1772384e-05 1.3834857e-06 -1.1768789e-05 -2.4931849e-05 -2.7589295 0 1222426 -2.7589295 -2.7589295 1.5697897e-07 -4.4972152e-07 -5.2507343e-07 1.4457319e-06 -2.7589295 0 Loop time of 3.52328 on 1 procs for 703 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75878303118 -2.75892948284 -2.75892948284 Force two-norm initial, final = 0.0270933 3.9292e-09 Force max component initial, final = 0.0261619 2.00744e-09 Final line search alpha, max atom move = 0.5 1.00372e-09 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2817 | 3.2817 | 3.2817 | 0.0 | 93.14 Neigh | 0.016141 | 0.016141 | 0.016141 | 0.0 | 0.46 Comm | 0.046735 | 0.046735 | 0.046735 | 0.0 | 1.33 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.05 Other | | 0.1766 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1222426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222426 -2.7576346 -2.7576346 5.0109211 -1.2547686 0.60222588 15.685306 -2.7576346 0 1222500 -2.7577364 -2.7577364 -0.80987472 -0.39839865 -1.2137175 -0.81750802 -2.7577364 0 1222600 -2.7577393 -2.7577393 0.097230915 0.17486267 0.038434994 0.078395076 -2.7577393 0 1222700 -2.7577394 -2.7577394 -0.028726531 -0.025555994 -0.034419202 -0.026204399 -2.7577394 0 1222800 -2.7577395 -2.7577395 -0.0084018198 -0.002847863 -0.0096020175 -0.012755579 -2.7577395 0 1222900 -2.7577395 -2.7577395 0.00024426818 0.00023939733 0.00055795784 -6.4550631e-05 -2.7577395 0 1223000 -2.7577395 -2.7577395 3.4066451e-06 1.9712418e-05 5.9582633e-06 -1.5450746e-05 -2.7577395 0 1223100 -2.7577395 -2.7577395 -7.9162625e-07 -6.3200176e-07 3.4804738e-06 -5.2233508e-06 -2.7577395 0 1223147 -2.7577395 -2.7577395 5.5461004e-08 1.5389501e-08 4.1289791e-07 -2.619044e-07 -2.7577395 0 Loop time of 3.73872 on 1 procs for 721 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75763458358 -2.75773945868 -2.75773945868 Force two-norm initial, final = 0.0225814 1.89695e-09 Force max component initial, final = 0.0217898 5.73789e-10 Final line search alpha, max atom move = 0.5 2.86894e-10 Iterations, force evaluations = 721 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.51 | 3.51 | 3.51 | 0.0 | 93.88 Neigh | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 0.07 Comm | 0.058476 | 0.058476 | 0.058476 | 0.0 | 1.56 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.04 Other | | 0.1657 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1223147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223147 -2.756697 -2.756697 3.7240362 -1.4191888 0.25599674 12.335301 -2.756697 0 1223200 -2.7567648 -2.7567648 0.090927793 -0.26942223 0.14962149 0.39258412 -2.7567648 0 1223300 -2.7567675 -2.7567675 0.24950953 0.00046382433 0.49293136 0.25513339 -2.7567675 0 1223400 -2.7567676 -2.7567676 0.00087189539 0.031094587 -0.00056945672 -0.027909444 -2.7567676 0 1223500 -2.7567677 -2.7567677 -0.00029534445 0.014661906 0.019777598 -0.035325538 -2.7567677 0 1223600 -2.7567677 -2.7567677 0.00044238496 0.00038294759 0.0002004332 0.00074377408 -2.7567677 0 1223700 -2.7567677 -2.7567677 0.00052921329 -0.00036197998 0.0016785733 0.00027104657 -2.7567677 0 1223730 -2.7567677 -2.7567677 9.8795079e-05 -0.00013870051 0.00022898123 0.00020610452 -2.7567677 0 Loop time of 2.57291 on 1 procs for 583 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75669697481 -2.75676766997 -2.75676766997 Force two-norm initial, final = 0.0178364 4.74036e-07 Force max component initial, final = 0.0171426 3.18312e-07 Final line search alpha, max atom move = 1 3.18312e-07 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3839 | 2.3839 | 2.3839 | 0.0 | 92.65 Neigh | 0.0044117 | 0.0044117 | 0.0044117 | 0.0 | 0.17 Comm | 0.032136 | 0.032136 | 0.032136 | 0.0 | 1.25 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0032673 | 0.0032673 | 0.0032673 | 0.0 | 0.13 Other | | 0.149 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223730 -2.7559751 -2.7559751 2.7934272 -1.2207221 0.13654696 9.4644569 -2.7559751 0 1223800 -2.7560144 -2.7560144 -0.08451327 -0.077163629 0.1169602 -0.29333638 -2.7560144 0 1223900 -2.7560161 -2.7560161 -0.030906561 -0.085793862 0.0075611533 -0.014486975 -2.7560161 0 1224000 -2.7560162 -2.7560162 0.012775281 0.0099676521 0.0070102656 0.021347926 -2.7560162 0 1224100 -2.7560162 -2.7560162 0.0016321596 -0.0086209287 0.0063502883 0.0071671192 -2.7560162 0 1224200 -2.7560162 -2.7560162 0.0009495361 0.00083795091 0.0029842888 -0.0009736314 -2.7560162 0 1224300 -2.7560162 -2.7560162 -0.00012883394 -7.0366907e-05 -0.00020068937 -0.00011544555 -2.7560162 0 1224400 -2.7560162 -2.7560162 0.000138901 2.8944112e-05 0.00022064847 0.00016711043 -2.7560162 0 1224434 -2.7560162 -2.7560162 -4.9022026e-07 3.4417377e-06 -5.5639888e-06 6.5159033e-07 -2.7560162 0 Loop time of 2.22256 on 1 procs for 704 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75597509331 -2.756016217 -2.756016217 Force two-norm initial, final = 0.013712 2.21144e-08 Force max component initial, final = 0.0131572 7.73651e-09 Final line search alpha, max atom move = 0.5 3.86826e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1079 | 2.1079 | 2.1079 | 0.0 | 94.84 Neigh | 0.0023866 | 0.0023866 | 0.0023866 | 0.0 | 0.11 Comm | 0.040069 | 0.040069 | 0.040069 | 0.0 | 1.80 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.05 Other | | 0.07075 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224434 -2.7554534 -2.7554534 2.2598916 -0.69832398 0.26637832 7.2116206 -2.7554534 0 1224500 -2.7554759 -2.7554759 -0.050427283 -0.0319925 -0.14626044 0.026971095 -2.7554759 0 1224600 -2.7554764 -2.7554764 -0.0070892381 0.011158602 -0.011842118 -0.020584199 -2.7554764 0 1224700 -2.7554764 -2.7554764 -0.0069340608 -0.0022687581 -0.014056843 -0.004476581 -2.7554764 0 1224800 -2.7554764 -2.7554764 -0.0012946273 -0.0012399873 -0.0012397887 -0.0014041059 -2.7554764 0 1224818 -2.7554764 -2.7554764 0.00016207639 -2.0512918e-05 0.0001622988 0.00034444329 -2.7554764 0 Loop time of 1.12387 on 1 procs for 384 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7554533855 -2.75547636311 -2.75547636311 Force two-norm initial, final = 0.0103918 5.86436e-07 Force max component initial, final = 0.0100277 4.78945e-07 Final line search alpha, max atom move = 1 4.78945e-07 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 94.93 Neigh | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.07 Comm | 0.014194 | 0.014194 | 0.014194 | 0.0 | 1.26 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.04104 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1224818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224818 -2.7551304 -2.7551304 1.3998551 -0.43954384 0.15970299 4.4794061 -2.7551304 0 1224900 -2.7551393 -2.7551393 -0.10528331 -0.10328614 -0.1497655 -0.062798292 -2.7551393 0 1225000 -2.7551394 -2.7551394 0.00973213 0.0064871012 -0.024633981 0.04734327 -2.7551394 0 1225100 -2.7551394 -2.7551394 0.0098521374 0.012000106 0.011859412 0.0056968942 -2.7551394 0 1225200 -2.7551394 -2.7551394 -0.00055176898 -0.0016867658 -0.001243867 0.0012753259 -2.7551394 0 1225254 -2.7551394 -2.7551394 6.4538666e-05 6.9299054e-05 5.8115227e-05 6.6201715e-05 -2.7551394 0 Loop time of 1.03954 on 1 procs for 436 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75513039485 -2.75513940051 -2.75513940051 Force two-norm initial, final = 0.00645474 1.6713e-07 Force max component initial, final = 0.00622973 9.639e-08 Final line search alpha, max atom move = 1 9.639e-08 Iterations, force evaluations = 436 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98684 | 0.98684 | 0.98684 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 1.24 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.03907 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225254 -2.7549994 -2.7549994 0.57024612 -0.17215527 0.05638777 1.8265059 -2.7549994 0 1225300 -2.7550009 -2.7550009 0.18425026 0.17930307 0.08033701 0.29311071 -2.7550009 0 1225400 -2.755001 -2.755001 0.0050456541 0.013284446 0.0048678907 -0.0030153741 -2.755001 0 1225500 -2.755001 -2.755001 -0.00049297435 -0.00025703962 -0.0003425111 -0.00087937234 -2.755001 0 1225600 -2.755001 -2.755001 -7.4408171e-06 -9.1334395e-06 -1.7110504e-05 3.9214918e-06 -2.755001 0 1225700 -2.755001 -2.755001 1.7593451e-06 3.3485736e-06 1.2538048e-06 6.7565685e-07 -2.755001 0 1225792 -2.755001 -2.755001 6.1616763e-09 -3.1674472e-08 2.9631453e-07 -2.4615502e-07 -2.755001 0 Loop time of 1.64001 on 1 procs for 538 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75499943291 -2.75500095818 -2.75500095818 Force two-norm initial, final = 0.00263069 5.42982e-10 Force max component initial, final = 0.00254051 4.12167e-10 Final line search alpha, max atom move = 1 4.12167e-10 Iterations, force evaluations = 538 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5576 | 1.5576 | 1.5576 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 1.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.06464 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225792 -2.7550588 -2.7550588 -0.23379029 0.092581226 -0.043475872 -0.75047623 -2.7550588 0 1225800 -2.755059 -2.755059 -0.0087763452 -0.024744304 0.087758387 -0.089343119 -2.755059 0 1225900 -2.7550591 -2.7550591 -0.029601157 0.0056808469 -0.03831534 -0.056168979 -2.7550591 0 1226000 -2.7550591 -2.7550591 0.0012097661 -0.00073404751 -0.00026344516 0.004626791 -2.7550591 0 1226100 -2.7550591 -2.7550591 1.5345586e-05 -3.8123403e-05 3.055888e-05 5.3601279e-05 -2.7550591 0 1226118 -2.7550591 -2.7550591 3.6019463e-06 -1.000754e-05 0.00010267842 -8.1865044e-05 -2.7550591 0 Loop time of 1.48043 on 1 procs for 326 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75505883841 -2.75505909884 -2.75505909884 Force two-norm initial, final = 0.00108493 1.85406e-07 Force max component initial, final = 0.0010439 1.42821e-07 Final line search alpha, max atom move = 1 1.42821e-07 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 0.77 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.075 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226118 -2.7553096 -2.7553096 -1.0181863 0.34552346 -0.14032406 -3.2597584 -2.7553096 0 1226200 -2.7553144 -2.7553144 -0.13138451 -0.21308828 0.0044251156 -0.18549038 -2.7553144 0 1226300 -2.7553145 -2.7553145 -0.047465115 -0.023601724 0.015087312 -0.13388093 -2.7553145 0 1226400 -2.7553146 -2.7553146 -0.019081688 -0.03917591 -0.0075598853 -0.010509268 -2.7553146 0 1226500 -2.7553146 -2.7553146 -0.0049064351 -0.005916637 0.00073342823 -0.0095360966 -2.7553146 0 1226600 -2.7553146 -2.7553146 -4.5474934e-05 -0.00034627401 0.00046010314 -0.00025025393 -2.7553146 0 1226700 -2.7553146 -2.7553146 -1.7898397e-07 -1.798473e-07 7.7367604e-07 -1.1307807e-06 -2.7553146 0 1226800 -2.7553146 -2.7553146 -1.3767397e-08 5.3457926e-08 4.0185567e-08 -1.3494568e-07 -2.7553146 0 1226887 -2.7553146 -2.7553146 3.8610915e-10 -1.4379235e-09 2.1908833e-09 4.0536764e-10 -2.7553146 0 Loop time of 3.52149 on 1 procs for 769 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75530955067 -2.75531457504 -2.75531457504 Force two-norm initial, final = 0.0047014 3.78097e-12 Force max component initial, final = 0.00453418 3.04717e-12 Final line search alpha, max atom move = 1 3.04717e-12 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.259 | 3.259 | 3.259 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037298 | 0.037298 | 0.037298 | 0.0 | 1.06 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.04 Other | | 0.2237 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226887 -2.755755 -2.755755 -1.7884031 0.57785563 -0.23494496 -5.7081201 -2.755755 0 1226900 -2.7557676 -2.7557676 0.18722257 -0.18738285 0.55981868 0.18923189 -2.7557676 0 1227000 -2.7557707 -2.7557707 -0.0034052694 0.011738445 -0.0304638 0.0085095468 -2.7557707 0 1227100 -2.7557707 -2.7557707 -0.0007132605 0.0062466788 -0.025629474 0.017243013 -2.7557707 0 1227200 -2.7557707 -2.7557707 0.0014486677 0.0025970996 -0.0072477376 0.0089966412 -2.7557707 0 1227300 -2.7557707 -2.7557707 2.841536e-05 0.00018349059 4.6266208e-05 -0.00014451072 -2.7557707 0 1227400 -2.7557707 -2.7557707 -2.8767963e-06 -5.043454e-06 -3.5968584e-06 9.923364e-09 -2.7557707 0 1227500 -2.7557707 -2.7557707 9.6783495e-08 3.8842785e-08 1.0376843e-07 1.4773927e-07 -2.7557707 0 1227600 -2.7557707 -2.7557707 -2.7334196e-09 4.4316703e-09 -3.2958925e-09 -9.3360365e-09 -2.7557707 0 1227700 -2.7557707 -2.7557707 -3.7157616e-10 2.3946541e-10 -1.2863085e-12 -1.3529076e-09 -2.7557707 0 1227800 -2.7557707 -2.7557707 -2.6196945e-10 -1.6554422e-10 -5.8161427e-10 -3.8749851e-11 -2.7557707 0 1227821 -2.7557707 -2.7557707 9.7496841e-11 2.2514137e-10 1.1750412e-10 -5.0154963e-11 -2.7557707 0 Loop time of 2.30468 on 1 procs for 934 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75575500531 -2.75577072365 -2.75577072365 Force two-norm initial, final = 0.00822872 8.64721e-13 Force max component initial, final = 0.00793902 3.13079e-13 Final line search alpha, max atom move = 1 3.13079e-13 Iterations, force evaluations = 934 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1541 | 2.1541 | 2.1541 | 0.0 | 93.47 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.03 Comm | 0.043947 | 0.043947 | 0.043947 | 0.0 | 1.91 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.07 Other | | 0.1039 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1227821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227821 -2.7564007 -2.7564007 -2.5478396 0.78038076 -0.32687682 -8.0970226 -2.7564007 0 1227900 -2.7564324 -2.7564324 -0.13112544 -0.027701675 -0.86368157 0.49800693 -2.7564324 0 1228000 -2.7564329 -2.7564329 -0.00012122872 -0.0046219547 0.01719896 -0.012940691 -2.7564329 0 1228100 -2.756433 -2.756433 0.0079221303 0.0010470663 0.0068557696 0.015863555 -2.756433 0 1228200 -2.756433 -2.756433 -0.001007566 -0.0008684628 -0.0014822872 -0.00067194795 -2.756433 0 1228202 -2.756433 -2.756433 6.2368369e-05 2.7737877e-05 9.0515121e-05 6.8852109e-05 -2.756433 0 Loop time of 1.0261 on 1 procs for 381 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75640066842 -2.75643295346 -2.75643295346 Force two-norm initial, final = 0.0116679 2.32444e-07 Force max component initial, final = 0.0112598 1.25845e-07 Final line search alpha, max atom move = 1 1.25845e-07 Iterations, force evaluations = 381 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96192 | 0.96192 | 0.96192 | 0.0 | 93.75 Neigh | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.08 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 1.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.05 Other | | 0.05093 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1228202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228202 -2.757253 -2.757253 -3.2960485 0.94262097 -0.41481721 -10.415949 -2.757253 0 1228300 -2.7573071 -2.7573071 0.16926387 0.23457842 0.038711522 0.23450167 -2.7573071 0 1228400 -2.7573076 -2.7573076 -0.025268874 -0.039745634 0.046778306 -0.082839294 -2.7573076 0 1228500 -2.7573076 -2.7573076 -0.0046174179 -0.0087674737 -0.034940568 0.029855788 -2.7573076 0 1228600 -2.7573076 -2.7573076 -0.031866045 -0.033471517 -0.026900753 -0.035225864 -2.7573076 0 1228700 -2.7573076 -2.7573076 0.0014868878 0.0018315681 0.0016104817 0.0010186135 -2.7573076 0 1228799 -2.7573076 -2.7573076 3.3137052e-05 6.7071749e-05 0.00013469142 -0.00010235201 -2.7573076 0 Loop time of 1.97549 on 1 procs for 597 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75725303275 -2.75730760987 -2.75730760987 Force two-norm initial, final = 0.0150033 2.59618e-07 Force max component initial, final = 0.0144812 1.87211e-07 Final line search alpha, max atom move = 1 1.87211e-07 Iterations, force evaluations = 597 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8956 | 1.8956 | 1.8956 | 0.0 | 95.96 Neigh | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.06 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 1.04 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.05 Other | | 0.05692 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1228799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228799 -2.7583283 -2.7583283 -3.6869562 1.4946723 -0.41938798 -12.136153 -2.7583283 0 1228800 -2.7583318 -2.7583318 1.8601216 2.9575745 2.2655868 0.35720346 -2.7583318 0 1228900 -2.7584062 -2.7584062 0.16674316 0.056424697 0.32666359 0.11714119 -2.7584062 0 1229000 -2.7584068 -2.7584068 0.060717119 0.15854649 -0.028648977 0.052253844 -2.7584068 0 1229100 -2.758407 -2.758407 0.11905557 0.037854652 0.22672736 0.09258471 -2.758407 0 1229200 -2.758407 -2.758407 -0.0013773992 -0.002409227 -0.0073921223 0.0056691518 -2.758407 0 1229300 -2.758407 -2.758407 -0.001908905 -0.00185633 -0.0010517989 -0.0028185863 -2.758407 0 1229400 -2.758407 -2.758407 0.00047835684 0.00054914148 0.00057916207 0.00030676695 -2.758407 0 1229491 -2.758407 -2.758407 1.0629682e-05 1.6640534e-05 1.2405307e-05 2.8432056e-06 -2.758407 0 Loop time of 2.83426 on 1 procs for 692 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75832826991 -2.7584070175 -2.7584070175 Force two-norm initial, final = 0.0175695 3.16437e-08 Force max component initial, final = 0.0168678 2.31192e-08 Final line search alpha, max atom move = 1 2.31192e-08 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6248 | 2.6248 | 2.6248 | 0.0 | 92.61 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.04 Comm | 0.064655 | 0.064655 | 0.064655 | 0.0 | 2.28 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.04 Other | | 0.1423 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1229491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229491 -2.7596123 -2.7596123 -4.7254889 1.0732916 -0.56617928 -14.683579 -2.7596123 0 1229500 -2.7597003 -2.7597003 3.7727386 5.3255608 9.2004014 -3.2077463 -2.7597003 0 1229600 -2.7597255 -2.7597255 0.021168254 -0.0098562914 -0.035868253 0.10922931 -2.7597255 0 1229700 -2.7597257 -2.7597257 0.030625861 0.0142003 -0.0020830306 0.079760315 -2.7597257 0 1229800 -2.7597257 -2.7597257 0.00068301381 -0.00030412743 -0.00069537147 0.0030485403 -2.7597257 0 1229900 -2.7597257 -2.7597257 0.00014643216 0.00038938327 6.0667263e-05 -1.0754053e-05 -2.7597257 0 1230000 -2.7597257 -2.7597257 0.00010277881 0.00017521003 0.00011071347 2.2412912e-05 -2.7597257 0 1230085 -2.7597257 -2.7597257 6.8116254e-06 7.3619955e-05 -6.2638488e-05 9.4534092e-06 -2.7597257 0 Loop time of 1.89861 on 1 procs for 594 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75961229938 -2.75972572036 -2.75972572036 Force two-norm initial, final = 0.0211271 1.36844e-07 Force max component initial, final = 0.0204016 1.0224e-07 Final line search alpha, max atom move = 1 1.0224e-07 Iterations, force evaluations = 594 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7979 | 1.7979 | 1.7979 | 0.0 | 94.70 Neigh | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 1.14 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.05 Other | | 0.07696 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1230085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230085 -2.7611102 -2.7611102 -5.5317975 0.8178542 -0.51064355 -16.902603 -2.7611102 0 1230100 -2.7612404 -2.7612404 -0.04572825 -0.68711162 0.081701899 0.46822497 -2.7612404 0 1230200 -2.7612567 -2.7612567 0.53259052 1.2107507 -0.58025193 0.96727278 -2.7612567 0 1230300 -2.7612594 -2.7612594 0.024543358 0.019480694 0.029592988 0.024556391 -2.7612594 0 1230400 -2.7612595 -2.7612595 0.080024916 0.084587509 0.10429703 0.051190214 -2.7612595 0 1230500 -2.7612595 -2.7612595 0.0010082297 0.00034121451 0.0011703482 0.0015131264 -2.7612595 0 1230600 -2.7612595 -2.7612595 -0.00011525838 -0.00011412244 -0.00039491611 0.0001632634 -2.7612595 0 1230626 -2.7612595 -2.7612595 6.8083009e-05 6.8489361e-05 1.2344282e-05 0.00012341538 -2.7612595 0 Loop time of 1.84682 on 1 procs for 541 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76111015679 -2.76125945526 -2.76125945526 Force two-norm initial, final = 0.0242521 1.99593e-07 Force max component initial, final = 0.0234749 1.71408e-07 Final line search alpha, max atom move = 1 1.71408e-07 Iterations, force evaluations = 541 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7534 | 1.7534 | 1.7534 | 0.0 | 94.94 Neigh | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 0.11 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 1.09 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.06 Other | | 0.06973 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230626 -2.762804 -2.762804 -6.2222929 0.19232362 -0.90793169 -17.951271 -2.762804 0 1230700 -2.7629778 -2.7629778 0.077554244 -0.1498818 -0.18021429 0.56275882 -2.7629778 0 1230800 -2.7629801 -2.7629801 0.033145672 0.13541532 0.15660376 -0.19258206 -2.7629801 0 1230900 -2.7629804 -2.7629804 -0.028216503 -0.04891518 -0.054821763 0.019087434 -2.7629804 0 1231000 -2.7629804 -2.7629804 0.038228242 -0.010461095 0.089396576 0.035749243 -2.7629804 0 1231100 -2.7629804 -2.7629804 0.0031277698 -0.020833457 0.015722659 0.014494108 -2.7629804 0 1231200 -2.7629804 -2.7629804 -0.00097886123 -0.00073201524 -0.00093478301 -0.0012697854 -2.7629804 0 1231300 -2.7629804 -2.7629804 -0.00019624579 -0.00020165154 -3.3243697e-05 -0.00035384214 -2.7629804 0 1231330 -2.7629804 -2.7629804 -3.2770127e-05 -8.231346e-05 -6.6428637e-05 5.0431715e-05 -2.7629804 0 Loop time of 2.76844 on 1 procs for 704 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76280399834 -2.76298044104 -2.76298044104 Force two-norm initial, final = 0.0257921 2.13202e-07 Force max component initial, final = 0.0249195 1.14197e-07 Final line search alpha, max atom move = 0.5 5.70985e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6228 | 2.6228 | 2.6228 | 0.0 | 94.74 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.03 Comm | 0.025006 | 0.025006 | 0.025006 | 0.0 | 0.90 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.05 Other | | 0.1181 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231330 -2.7646255 -2.7646255 -5.7757645 1.0203946 -0.52238602 -17.825302 -2.7646255 0 1231400 -2.7648028 -2.7648028 -0.28537148 -0.87989319 0.61106343 -0.58728468 -2.7648028 0 1231500 -2.764808 -2.764808 -0.13368226 -0.074271112 -0.21642913 -0.11034654 -2.764808 0 1231600 -2.7648085 -2.7648085 -0.094704357 -0.1332432 -0.0051650305 -0.14570484 -2.7648085 0 1231700 -2.7648087 -2.7648087 0.012076842 0.015045958 0.014567485 0.0066170818 -2.7648087 0 1231800 -2.7648087 -2.7648087 0.0014936432 0.0016936937 0.0032794114 -0.00049217541 -2.7648087 0 1231900 -2.7648087 -2.7648087 -0.00019891719 0.00010405757 1.1063223e-05 -0.00071187237 -2.7648087 0 1231924 -2.7648087 -2.7648087 5.7822002e-05 0.00011127995 5.2459752e-05 9.7263044e-06 -2.7648087 0 Loop time of 1.91943 on 1 procs for 594 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7646254885 -2.76480867599 -2.76480867599 Force two-norm initial, final = 0.0256731 1.71366e-07 Force max component initial, final = 0.0247318 1.543e-07 Final line search alpha, max atom move = 1 1.543e-07 Iterations, force evaluations = 594 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8176 | 1.8176 | 1.8176 | 0.0 | 94.69 Neigh | 0.0026808 | 0.0026808 | 0.0026808 | 0.0 | 0.14 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 1.13 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.06 Other | | 0.07618 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231924 -2.7664357 -2.7664357 -6.1335643 -0.42808318 -0.3626268 -17.609983 -2.7664357 0 1232000 -2.7666059 -2.7666059 -0.21329114 0.3693421 -0.3744056 -0.63480991 -2.7666059 0 1232100 -2.7666081 -2.7666081 -0.03513876 -0.025640499 0.047723166 -0.12749895 -2.7666081 0 1232200 -2.7666092 -2.7666092 -0.12302657 -0.04566251 -0.010524524 -0.31289268 -2.7666092 0 1232300 -2.76661 -2.76661 -0.091804192 -0.1639043 -0.26706764 0.15555936 -2.76661 0 1232400 -2.76661 -2.76661 -0.016328599 -0.024211231 -0.016707646 -0.0080669201 -2.76661 0 1232500 -2.76661 -2.76661 0.0037881908 0.004675334 0.0038004376 0.0028888009 -2.76661 0 1232600 -2.76661 -2.76661 -0.0016128061 -0.001588096 -0.0022085491 -0.0010417732 -2.76661 0 1232700 -2.76661 -2.76661 2.6914034e-05 9.5106975e-06 5.6782485e-05 1.444892e-05 -2.76661 0 1232800 -2.76661 -2.76661 -3.6299977e-07 5.7294985e-07 -1.2960965e-06 -3.6585265e-07 -2.76661 0 1232859 -2.76661 -2.76661 3.7850735e-08 -2.9745921e-08 1.1184809e-07 3.1450039e-08 -2.76661 0 Loop time of 2.85058 on 1 procs for 935 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76643568837 -2.76660999813 -2.76660999813 Force two-norm initial, final = 0.0252992 1.68531e-10 Force max component initial, final = 0.0244209 1.55039e-10 Final line search alpha, max atom move = 1 1.55039e-10 Iterations, force evaluations = 935 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6765 | 2.6765 | 2.6765 | 0.0 | 93.89 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 0.55 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 1.12 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.05 Other | | 0.1247 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232859 -2.7680272 -2.7680272 -5.1243396 -0.61773968 0.087360967 -14.84264 -2.7680272 0 1232900 -2.7681476 -2.7681476 -0.14914824 -0.30634472 -0.28157842 0.14047842 -2.7681476 0 1233000 -2.76815 -2.76815 -0.12097905 0.0051179867 -0.051480387 -0.31657474 -2.76815 0 1233100 -2.7681505 -2.7681505 -0.067268979 -0.083694253 -0.036779535 -0.081333149 -2.7681505 0 1233200 -2.7681507 -2.7681507 -0.11220797 -0.10013068 -0.13826025 -0.098232975 -2.7681507 0 1233300 -2.7681509 -2.7681509 0.0075895092 0.022616137 0.0096529885 -0.0095005976 -2.7681509 0 1233400 -2.7681509 -2.7681509 0.0068739374 0.016116012 0.0076021513 -0.0030963516 -2.7681509 0 1233500 -2.7681509 -2.7681509 2.3324766e-05 5.1830005e-05 3.4615013e-05 -1.647072e-05 -2.7681509 0 1233600 -2.7681509 -2.7681509 4.1006873e-05 -0.0001054604 5.4890455e-05 0.00017359057 -2.7681509 0 1233700 -2.7681509 -2.7681509 1.0135345e-06 2.7294448e-07 6.7694666e-07 2.0907122e-06 -2.7681509 0 1233800 -2.7681509 -2.7681509 4.2670035e-09 4.9064052e-09 1.0018e-09 6.8928052e-09 -2.7681509 0 1233818 -2.7681509 -2.7681509 1.1290244e-11 2.0036429e-10 3.0606314e-11 -1.9709987e-10 -2.7681509 0 Loop time of 3.25823 on 1 procs for 959 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76802716039 -2.7681509379 -2.7681509379 Force two-norm initial, final = 0.0213412 6.20251e-13 Force max component initial, final = 0.0205734 2.77593e-13 Final line search alpha, max atom move = 1 2.77593e-13 Iterations, force evaluations = 959 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0046 | 3.0046 | 3.0046 | 0.0 | 92.21 Neigh | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.05 Comm | 0.077651 | 0.077651 | 0.077651 | 0.0 | 2.38 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.05 Other | | 0.1724 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233818 -2.7691156 -2.7691156 -3.2929687 -0.86164943 0.77591037 -9.7931671 -2.7691156 0 1233900 -2.7691664 -2.7691664 0.074664481 0.025628154 0.065261865 0.13310343 -2.7691664 0 1234000 -2.7691684 -2.7691684 0.058968659 0.17165485 0.13215693 -0.1269058 -2.7691684 0 1234100 -2.7691685 -2.7691685 0.0049430882 -0.011147311 0.02355606 0.002420516 -2.7691685 0 1234200 -2.7691685 -2.7691685 -0.00767942 -0.011703338 -0.0084342489 -0.0029006735 -2.7691685 0 1234300 -2.7691685 -2.7691685 -0.0041471313 -0.0054673128 -0.0058895388 -0.0010845424 -2.7691685 0 1234400 -2.7691685 -2.7691685 -1.9768497e-05 -2.2171006e-05 -3.1227575e-05 -5.9069108e-06 -2.7691685 0 1234474 -2.7691685 -2.7691685 -4.3362111e-05 -5.4641245e-05 -4.4009144e-05 -3.1435943e-05 -2.7691685 0 Loop time of 2.64114 on 1 procs for 656 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76911558278 -2.7691684886 -2.7691684886 Force two-norm initial, final = 0.0141667 1.06635e-07 Force max component initial, final = 0.0135691 7.56884e-08 Final line search alpha, max atom move = 1 7.56884e-08 Iterations, force evaluations = 656 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.454 | 2.454 | 2.454 | 0.0 | 92.92 Neigh | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.05 Comm | 0.098809 | 0.098809 | 0.098809 | 0.0 | 3.74 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.05 Other | | 0.08554 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1234474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234474 -2.7694767 -2.7694767 -1.1134094 -1.8988775 1.4962962 -2.9376468 -2.7694767 0 1234500 -2.769481 -2.769481 0.13643817 0.024131417 0.26871757 0.11646552 -2.769481 0 1234600 -2.7694814 -2.7694814 0.099566606 0.17631989 0.020659349 0.10172058 -2.7694814 0 1234700 -2.7694814 -2.7694814 0.0064058052 0.0089546679 0.0099213487 0.00034139908 -2.7694814 0 1234800 -2.7694814 -2.7694814 0.0048965483 -0.0066815303 0.0072770679 0.014094107 -2.7694814 0 1234900 -2.7694814 -2.7694814 0.00042188344 0.00039333196 0.00040683617 0.00046548217 -2.7694814 0 1234978 -2.7694814 -2.7694814 0.00011469716 5.8032064e-05 3.3092466e-05 0.00025296696 -2.7694814 0 Loop time of 1.34967 on 1 procs for 504 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76947668791 -2.76948138766 -2.76948138766 Force two-norm initial, final = 0.00538945 3.69801e-07 Force max component initial, final = 0.00406937 3.50426e-07 Final line search alpha, max atom move = 1 3.50426e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 1.15 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.06287 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1234978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234978 -2.7690587 -2.7690587 1.4741295 -2.3373389 2.2448778 4.5148496 -2.7690587 0 1235000 -2.7690684 -2.7690684 0.32825937 0.16907367 0.53762962 0.27807483 -2.7690684 0 1235100 -2.7690695 -2.7690695 -0.00086345852 -0.0078252888 -0.043316935 0.048551848 -2.7690695 0 1235200 -2.7690695 -2.7690695 -0.0050463248 0.0016208057 -0.0081689441 -0.0085908361 -2.7690695 0 1235300 -2.7690695 -2.7690695 0.0023930348 0.0015254132 0.0033135407 0.0023401506 -2.7690695 0 1235400 -2.7690695 -2.7690695 -0.0021159693 -0.0038999907 -0.0045020009 0.0020540837 -2.7690695 0 1235500 -2.7690695 -2.7690695 -1.538509e-05 5.0068097e-05 0.00019601776 -0.00029224113 -2.7690695 0 1235600 -2.7690695 -2.7690695 0.00016929939 0.00016150684 0.00014378447 0.00020260686 -2.7690695 0 1235651 -2.7690695 -2.7690695 -1.7063892e-05 -2.0320814e-05 -1.9018295e-05 -1.1852566e-05 -2.7690695 0 Loop time of 2.5667 on 1 procs for 673 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76905873361 -2.76906953895 -2.76906953895 Force two-norm initial, final = 0.00789407 4.31397e-08 Force max component initial, final = 0.00625373 2.81539e-08 Final line search alpha, max atom move = 1 2.81539e-08 Iterations, force evaluations = 673 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4404 | 2.4404 | 2.4404 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053147 | 0.053147 | 0.053147 | 0.0 | 2.07 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.05 Other | | 0.07163 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235651 -2.7680469 -2.7680469 3.6122012 -2.5631447 2.7455354 10.654213 -2.7680469 0 1235700 -2.7680995 -2.7680995 0.037455178 -0.25549003 0.46910689 -0.10125132 -2.7680995 0 1235800 -2.7681019 -2.7681019 -0.17665865 -0.2099305 -0.10566224 -0.21438321 -2.7681019 0 1235900 -2.7681022 -2.7681022 -0.14865804 -0.19842168 -0.19210898 -0.055443472 -2.7681022 0 1236000 -2.7681023 -2.7681023 -0.032967956 -0.04015737 -0.069363164 0.010616665 -2.7681023 0 1236100 -2.7681024 -2.7681024 -0.006205631 -0.010343652 -0.009662315 0.001389074 -2.7681024 0 1236200 -2.7681024 -2.7681024 0.00082769324 0.0012651798 0.00095582218 0.00026207775 -2.7681024 0 1236276 -2.7681024 -2.7681024 1.4682868e-05 2.072833e-05 2.2251753e-05 1.0685226e-06 -2.7681024 0 Loop time of 1.63839 on 1 procs for 625 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76804687227 -2.76810237293 -2.76810237293 Force two-norm initial, final = 0.016179 5.43148e-08 Force max component initial, final = 0.0147591 3.08287e-08 Final line search alpha, max atom move = 1 3.08287e-08 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5077 | 1.5077 | 1.5077 | 0.0 | 92.02 Neigh | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.09 Comm | 0.032085 | 0.032085 | 0.032085 | 0.0 | 1.96 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.07 Other | | 0.09584 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236276 -2.7667298 -2.7667298 5.0718287 -2.1285602 2.9119401 14.432106 -2.7667298 0 1236300 -2.7668199 -2.7668199 -0.23725388 -0.167685 -0.24889778 -0.29517885 -2.7668199 0 1236400 -2.7668269 -2.7668269 -0.046899558 -0.047474056 -0.030578332 -0.062646286 -2.7668269 0 1236500 -2.7668272 -2.7668272 -0.035381446 -0.0044638483 -0.074285211 -0.027395277 -2.7668272 0 1236600 -2.7668272 -2.7668272 -0.012217235 -0.02711042 0.0026825358 -0.012223821 -2.7668272 0 1236700 -2.7668272 -2.7668272 0.00045618836 -0.00046576175 -3.0908991e-05 0.0018652358 -2.7668272 0 1236800 -2.7668272 -2.7668272 0.00034434508 0.00053284294 -0.00065679936 0.0011569916 -2.7668272 0 1236900 -2.7668272 -2.7668272 3.1254302e-06 4.9109117e-06 4.1389322e-06 3.2644657e-07 -2.7668272 0 1236979 -2.7668272 -2.7668272 -9.7283881e-07 3.5964102e-07 -2.0240549e-06 -1.2541025e-06 -2.7668272 0 Loop time of 1.75435 on 1 procs for 703 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76672980737 -2.76682720623 -2.76682720623 Force two-norm initial, final = 0.0213382 3.64562e-09 Force max component initial, final = 0.0199971 2.80519e-09 Final line search alpha, max atom move = 1 2.80519e-09 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6552 | 1.6552 | 1.6552 | 0.0 | 94.35 Neigh | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.12 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 1.22 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.06 Other | | 0.07433 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236979 -2.7678416 -2.7678416 -3.698771 -0.7353587 0.17714184 -10.538096 -2.7678416 0 1237000 -2.7678938 -2.7678938 0.4496963 1.5727142 0.63529905 -0.85892436 -2.7678938 0 1237100 -2.7679007 -2.7679007 0.12640538 0.42804922 0.052848583 -0.10168165 -2.7679007 0 1237200 -2.7679017 -2.7679017 -0.047247062 0.013067195 -0.17500905 0.020200668 -2.7679017 0 1237300 -2.7679017 -2.7679017 -0.01489484 -0.010362839 -0.029359615 -0.0049620657 -2.7679017 0 1237400 -2.7679017 -2.7679017 0.0099850474 0.01216905 0.0095214676 0.0082646244 -2.7679017 0 1237500 -2.7679017 -2.7679017 0.0013761306 0.0013619848 0.00076597754 0.0020004293 -2.7679017 0 1237600 -2.7679017 -2.7679017 2.977707e-05 2.2298406e-05 9.5509132e-06 5.748189e-05 -2.7679017 0 1237672 -2.7679017 -2.7679017 -1.1954916e-05 -4.7584465e-06 -9.8895682e-06 -2.1216734e-05 -2.7679017 0 Loop time of 1.79474 on 1 procs for 693 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76784160416 -2.76790170764 -2.76790170764 Force two-norm initial, final = 0.0151768 3.53423e-08 Force max component initial, final = 0.0146064 2.94088e-08 Final line search alpha, max atom move = 1 2.94088e-08 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6947 | 1.6947 | 1.6947 | 0.0 | 94.43 Neigh | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 1.15 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.05 Other | | 0.07747 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237672 -2.7665166 -2.7665166 4.9749206 -2.8191814 3.2279757 14.515967 -2.7665166 0 1237700 -2.766604 -2.766604 1.2899943 0.19047261 3.3336829 0.34582751 -2.766604 0 1237800 -2.7666131 -2.7666131 -0.30339779 -0.23632467 0.13802932 -0.81189802 -2.7666131 0 1237900 -2.7666145 -2.7666145 -0.10941444 -0.089447999 -0.13551718 -0.10327814 -2.7666145 0 1238000 -2.7666146 -2.7666146 -0.013195035 0.0095433077 -0.067392972 0.01826456 -2.7666146 0 1238100 -2.7666146 -2.7666146 -0.0070314735 -0.002823922 -0.0091234151 -0.0091470834 -2.7666146 0 1238200 -2.7666146 -2.7666146 -0.0020453288 -0.001410247 -0.0049328441 0.00020710485 -2.7666146 0 1238300 -2.7666146 -2.7666146 6.5839195e-06 -5.7615011e-06 3.4191756e-05 -8.6784967e-06 -2.7666146 0 1238378 -2.7666146 -2.7666146 4.1276928e-10 -9.5994119e-09 3.8599626e-08 -2.7761907e-08 -2.7666146 0 Loop time of 2.76594 on 1 procs for 706 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76651658212 -2.7666146137 -2.7666146137 Force two-norm initial, final = 0.0216921 3.33787e-09 Force max component initial, final = 0.0201145 6.99395e-10 Final line search alpha, max atom move = 0.5 3.49698e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5687 | 2.5687 | 2.5687 | 0.0 | 92.87 Neigh | 0.0024726 | 0.0024726 | 0.0024726 | 0.0 | 0.09 Comm | 0.041336 | 0.041336 | 0.041336 | 0.0 | 1.49 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.04 Other | | 0.1521 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238378 -2.7652441 -2.7652441 4.967209 -2.5094952 2.9016512 14.509471 -2.7652441 0 1238400 -2.7653304 -2.7653304 -0.15750347 -0.00049385355 -0.5948623 0.12284576 -2.7653304 0 1238500 -2.7653401 -2.7653401 -0.048428987 -0.063696363 -0.020019405 -0.061571194 -2.7653401 0 1238600 -2.7653403 -2.7653403 -0.032925051 -0.050901004 -0.017270106 -0.030604042 -2.7653403 0 1238700 -2.7653404 -2.7653404 -0.027155096 -0.036694795 -0.077095392 0.0323249 -2.7653404 0 1238800 -2.7653404 -2.7653404 0.010840206 -1.1294469e-05 0.0083059153 0.024225998 -2.7653404 0 1238900 -2.7653404 -2.7653404 -0.0024187092 -0.0020149475 -0.002060693 -0.0031804871 -2.7653404 0 1239000 -2.7653404 -2.7653404 0.00049723995 0.00058744361 0.00037775079 0.00052652545 -2.7653404 0 1239082 -2.7653404 -2.7653404 2.2150869e-05 -3.2998256e-05 -7.4241578e-06 0.00010687502 -2.7653404 0 Loop time of 3.03957 on 1 procs for 704 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76524414017 -2.76534040334 -2.76534040334 Force two-norm initial, final = 0.0215134 1.76931e-07 Force max component initial, final = 0.020112 1.48135e-07 Final line search alpha, max atom move = 0.5 7.40677e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8814 | 2.8814 | 2.8814 | 0.0 | 94.80 Neigh | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.06 Comm | 0.039686 | 0.039686 | 0.039686 | 0.0 | 1.31 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.04 Other | | 0.1152 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239082 -2.7641079 -2.7641079 4.5038331 -2.1340896 2.4623784 13.183211 -2.7641079 0 1239100 -2.7641794 -2.7641794 1.5682275 2.8592879 0.88171539 0.96367927 -2.7641794 0 1239200 -2.7641867 -2.7641867 0.065138247 0.078056776 0.026718785 0.090639179 -2.7641867 0 1239300 -2.7641868 -2.7641868 0.0042806843 0.0088722202 -0.019760683 0.023730516 -2.7641868 0 1239400 -2.7641868 -2.7641868 -0.020332384 -0.013581035 -0.04548103 -0.0019350868 -2.7641868 0 1239500 -2.7641868 -2.7641868 -0.00010120077 0.00074159207 0.00067195913 -0.0017171535 -2.7641868 0 1239600 -2.7641868 -2.7641868 -1.910535e-05 1.455488e-05 -2.815653e-05 -4.3714399e-05 -2.7641868 0 1239700 -2.7641868 -2.7641868 -9.3837085e-06 -1.3626455e-05 7.7787223e-06 -2.2303393e-05 -2.7641868 0 1239725 -2.7641868 -2.7641868 7.5619921e-07 6.749473e-07 1.5243231e-06 6.9327219e-08 -2.7641868 0 Loop time of 2.10078 on 1 procs for 643 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76410787118 -2.76418683452 -2.76418683452 Force two-norm initial, final = 0.019465 3.3492e-09 Force max component initial, final = 0.0182797 2.11415e-09 Final line search alpha, max atom move = 1 2.11415e-09 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9735 | 1.9735 | 1.9735 | 0.0 | 93.94 Neigh | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.08 Comm | 0.021943 | 0.021943 | 0.021943 | 0.0 | 1.04 Output | 0.0043671 | 0.0043671 | 0.0043671 | 0.0 | 0.21 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.05 Other | | 0.09805 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1239725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239725 -2.7631644 -2.7631644 3.5964807 -2.0488827 1.8156729 11.022652 -2.7631644 0 1239800 -2.763219 -2.763219 -0.17497542 -0.19244233 -0.35856267 0.026078756 -2.763219 0 1239900 -2.7632196 -2.7632196 -0.014865347 -0.014685529 0.0054119814 -0.035322493 -2.7632196 0 1240000 -2.7632197 -2.7632197 -0.016917344 -0.043969339 -0.012782311 0.0059996179 -2.7632197 0 1240100 -2.7632197 -2.7632197 0.00074142704 0.02058787 -0.013781955 -0.004581633 -2.7632197 0 1240200 -2.7632197 -2.7632197 0.00022888981 -2.5354067e-05 0.00043872296 0.00027330053 -2.7632197 0 1240282 -2.7632197 -2.7632197 -0.00023660457 -0.00030369562 -0.00026541638 -0.00014070171 -2.7632197 0 Loop time of 2.3096 on 1 procs for 557 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76316438574 -2.7632196607 -2.7632196607 Force two-norm initial, final = 0.0162744 5.94589e-07 Force max component initial, final = 0.0152886 4.21365e-07 Final line search alpha, max atom move = 1 4.21365e-07 Iterations, force evaluations = 557 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1856 | 2.1856 | 2.1856 | 0.0 | 94.63 Neigh | 0.014563 | 0.014563 | 0.014563 | 0.0 | 0.63 Comm | 0.032285 | 0.032285 | 0.032285 | 0.0 | 1.40 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.04 Other | | 0.07601 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240282 -2.7624335 -2.7624335 3.0995547 -1.0978675 1.7161104 8.6804213 -2.7624335 0 1240300 -2.762465 -2.762465 0.10613148 0.0033328139 0.24228935 0.072772268 -2.762465 0 1240400 -2.762468 -2.762468 -0.0078444406 -0.0081963546 -0.013040774 -0.0022961932 -2.762468 0 1240500 -2.762468 -2.762468 -0.0084269007 -0.0014816117 -0.011483398 -0.012315692 -2.762468 0 1240600 -2.762468 -2.762468 -2.4852249e-05 -1.2095801e-05 -1.4881375e-05 -4.7579569e-05 -2.762468 0 Loop time of 0.889921 on 1 procs for 318 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76243352586 -2.76246799215 -2.76246799215 Force two-norm initial, final = 0.0127753 8.06741e-08 Force max component initial, final = 0.0120429 6.60102e-08 Final line search alpha, max atom move = 1 6.60102e-08 Iterations, force evaluations = 318 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82137 | 0.82137 | 0.82137 | 0.0 | 92.30 Neigh | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.23 Comm | 0.013229 | 0.013229 | 0.013229 | 0.0 | 1.49 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.05235 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240600 -2.7619282 -2.7619282 2.3698644 -0.57578544 1.2341463 6.4512323 -2.7619282 0 1240700 -2.7619459 -2.7619459 0.11838989 0.20706577 0.12644397 0.021659932 -2.7619459 0 1240800 -2.7619461 -2.7619461 0.0086461353 0.0057823236 0.003519869 0.016636213 -2.7619461 0 1240900 -2.7619461 -2.7619461 0.0051651546 -0.00095192287 -0.0053867986 0.021834185 -2.7619461 0 1241000 -2.7619461 -2.7619461 -4.8428885e-05 -0.0015789281 0.00052168232 0.00091195917 -2.7619461 0 1241054 -2.7619461 -2.7619461 0.00030931466 0.00013217916 0.00061257916 0.00018318565 -2.7619461 0 Loop time of 1.54729 on 1 procs for 454 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76192821501 -2.76194609344 -2.76194609344 Force two-norm initial, final = 0.00941522 9.10442e-07 Force max component initial, final = 0.00895221 8.50192e-07 Final line search alpha, max atom move = 1 8.50192e-07 Iterations, force evaluations = 454 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4726 | 1.4726 | 1.4726 | 0.0 | 95.17 Neigh | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.07 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 0.99 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.05742 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241054 -2.7616575 -2.7616575 0.91061727 -0.6680995 0.62472548 2.7752258 -2.7616575 0 1241100 -2.7616618 -2.7616618 0.052891482 0.20954192 -0.013623748 -0.037243726 -2.7616618 0 1241200 -2.7616618 -2.7616618 0.0078705376 0.010254277 0.0061751166 0.007182219 -2.7616618 0 1241290 -2.7616618 -2.7616618 6.647608e-07 -6.3090916e-06 -3.533746e-06 1.183712e-05 -2.7616618 0 Loop time of 0.772517 on 1 procs for 236 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76165751707 -2.76166181396 -2.76166181396 Force two-norm initial, final = 0.00421523 3.47673e-08 Force max component initial, final = 0.00385177 1.64288e-08 Final line search alpha, max atom move = 0.5 8.21442e-09 Iterations, force evaluations = 236 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72496 | 0.72496 | 0.72496 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009069 | 0.009069 | 0.009069 | 0.0 | 1.17 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.07 Other | | 0.03786 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241290 -2.7616112 -2.7616112 0.18531785 -0.070600719 0.089880286 0.53667399 -2.7616112 0 1241300 -2.7616113 -2.7616113 -0.026032557 -0.1724079 -0.0066760013 0.10098623 -2.7616113 0 1241400 -2.7616113 -2.7616113 0.00015358501 -0.0067792985 0.0011358048 0.0061042487 -2.7616113 0 1241500 -2.7616113 -2.7616113 0.00010992173 -0.0018402689 -0.00089068134 0.0030607155 -2.7616113 0 1241600 -2.7616113 -2.7616113 3.5379022e-06 -1.7505747e-06 -3.9664622e-06 1.6330743e-05 -2.7616113 0 1241648 -2.7616113 -2.7616113 -2.4093191e-09 -5.9004021e-08 2.9442207e-08 2.2333856e-08 -2.7616113 0 Loop time of 1.59223 on 1 procs for 358 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7616111929 -2.76161133018 -2.76161133018 Force two-norm initial, final = 0.000786156 1.47362e-09 Force max component initial, final = 0.000744909 3.49236e-10 Final line search alpha, max atom move = 0.5 1.74618e-10 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 0.71 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.04 Other | | 0.05006 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1241648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241648 -2.7617856 -2.7617856 -0.68781051 0.32562674 -0.32157691 -2.0674813 -2.7617856 0 1241700 -2.7617876 -2.7617876 0.00037915594 -0.15871725 -0.036608972 0.19646369 -2.7617876 0 1241800 -2.7617877 -2.7617877 0.0033563117 0.0057578264 0.0072012008 -0.0028900921 -2.7617877 0 1241900 -2.7617877 -2.7617877 -0.0009667935 -0.00047371745 -0.0015622984 -0.00086436461 -2.7617877 0 1241954 -2.7617877 -2.7617877 5.6161698e-05 -3.4766022e-05 0.00011628524 8.6965872e-05 -2.7617877 0 Loop time of 0.862363 on 1 procs for 306 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76178556808 -2.76178766404 -2.76178766404 Force two-norm initial, final = 0.00303504 2.60948e-07 Force max component initial, final = 0.00286973 1.614e-07 Final line search alpha, max atom move = 1 1.614e-07 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80918 | 0.80918 | 0.80918 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01031 | 0.01031 | 0.01031 | 0.0 | 1.20 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.05 Other | | 0.04233 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241954 -2.7621826 -2.7621826 -1.712646 0.65309084 -1.142485 -4.6485438 -2.7621826 0 1242000 -2.7621931 -2.7621931 -0.037247822 -0.30966527 0.24659385 -0.048672047 -2.7621931 0 1242100 -2.7621933 -2.7621933 -0.0033562318 0.0025618183 -0.010220403 -0.0024101105 -2.7621933 0 1242200 -2.7621933 -2.7621933 -0.0017304879 -0.0045391474 -0.0021754666 0.0015231504 -2.7621933 0 1242300 -2.7621933 -2.7621933 -0.00048620674 -0.00083370529 0.00040715991 -0.0010320748 -2.7621933 0 1242400 -2.7621933 -2.7621933 2.9986854e-05 7.4428853e-05 1.7565357e-05 -2.0336471e-06 -2.7621933 0 1242500 -2.7621933 -2.7621933 -7.0807906e-07 -1.5192315e-06 -1.2738505e-06 6.6884476e-07 -2.7621933 0 1242600 -2.7621933 -2.7621933 3.8321434e-10 -1.1741874e-10 1.5742823e-09 -3.0722048e-10 -2.7621933 0 1242661 -2.7621933 -2.7621933 -8.4450609e-12 -5.3192144e-12 -5.1276983e-12 -1.488827e-11 -2.7621933 0 Loop time of 2.23517 on 1 procs for 707 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7621825512 -2.76219334308 -2.76219334308 Force two-norm initial, final = 0.00691825 2.22163e-13 Force max component initial, final = 0.00645198 5.54178e-14 Final line search alpha, max atom move = 0.5 2.77089e-14 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1095 | 2.1095 | 2.1095 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039485 | 0.039485 | 0.039485 | 0.0 | 1.77 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.05 Other | | 0.08475 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1242661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242661 -2.7628013 -2.7628013 -1.9884418 1.16166 -0.66752385 -6.4594616 -2.7628013 0 1242700 -2.7628229 -2.7628229 -0.2882587 -0.45895168 -0.13330649 -0.27251794 -2.7628229 0 1242800 -2.7628241 -2.7628241 -0.022976912 -0.063669031 -0.0082190197 0.0029573154 -2.7628241 0 1242900 -2.7628242 -2.7628242 0.00086522724 -0.0055202898 -0.00085553825 0.0089715098 -2.7628242 0 1243000 -2.7628242 -2.7628242 0.0036936972 0.0030858786 0.0013605612 0.0066346519 -2.7628242 0 1243100 -2.7628242 -2.7628242 -0.0016588715 -0.002663286 -0.00033486885 -0.0019784597 -2.7628242 0 1243132 -2.7628242 -2.7628242 0.00019425151 -0.00034429306 0.00060799227 0.00031905532 -2.7628242 0 Loop time of 1.17209 on 1 procs for 471 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76280133112 -2.76282416867 -2.76282416867 Force two-norm initial, final = 0.00949258 1.12484e-06 Force max component initial, final = 0.00896427 8.43624e-07 Final line search alpha, max atom move = 1 8.43624e-07 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 93.37 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.09 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 2.43 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.08 Other | | 0.04714 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1243132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243132 -2.763635 -2.763635 -2.9083458 1.640946 -1.6765205 -8.6894629 -2.763635 0 1243200 -2.7636767 -2.7636767 -0.34879761 -0.22154217 -0.28302582 -0.54182483 -2.7636767 0 1243300 -2.7636777 -2.7636777 -0.055223162 -0.065380527 -0.05975099 -0.04053797 -2.7636777 0 1243400 -2.7636777 -2.7636777 -0.0055495995 -0.0157633 -0.013710475 0.012824977 -2.7636777 0 1243500 -2.7636777 -2.7636777 -0.0095100452 -0.025636621 -0.013798389 0.010904875 -2.7636777 0 1243600 -2.7636777 -2.7636777 -0.0030039176 -0.002402832 -0.0030395293 -0.0035693915 -2.7636777 0 1243698 -2.7636777 -2.7636777 2.9554309e-07 6.7848613e-07 3.0458536e-06 -2.8377104e-06 -2.7636777 0 Loop time of 2.44097 on 1 procs for 566 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76363496443 -2.76367770948 -2.76367770948 Force two-norm initial, final = 0.0129278 6.6721e-09 Force max component initial, final = 0.0120571 4.22535e-09 Final line search alpha, max atom move = 1 4.22535e-09 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0705 | 2.0705 | 2.0705 | 0.0 | 84.82 Neigh | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.05 Comm | 0.072173 | 0.072173 | 0.072173 | 0.0 | 2.96 Output | 0.001961 | 0.001961 | 0.001961 | 0.0 | 0.08 Modify | 0.032601 | 0.032601 | 0.032601 | 0.0 | 1.34 Other | | 0.2625 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243698 -2.764679 -2.764679 -3.2123313 2.4927461 -1.6901863 -10.439554 -2.764679 0 1243700 -2.7646825 -2.7646825 -1.4228146 -2.2027105 -1.8328741 -0.23285903 -2.7646825 0 1243800 -2.7647372 -2.7647372 -0.22613056 -0.60807177 -0.27803614 0.20771624 -2.7647372 0 1243900 -2.7647393 -2.7647393 0.18396535 0.067147951 0.201405 0.2833431 -2.7647393 0 1244000 -2.7647395 -2.7647395 -0.011273357 -0.011177546 0.068031339 -0.090673862 -2.7647395 0 1244100 -2.7647395 -2.7647395 0.038210633 0.037582468 0.01615337 0.060896061 -2.7647395 0 1244200 -2.7647396 -2.7647396 -0.0096734466 0.0013372992 0.010951538 -0.041309177 -2.7647396 0 1244300 -2.7647396 -2.7647396 -0.00065652962 -0.0040652837 -0.00086660986 0.0029623048 -2.7647396 0 1244400 -2.7647396 -2.7647396 -0.00020844182 -0.00039230218 -0.00014300442 -9.0018853e-05 -2.7647396 0 1244409 -2.7647396 -2.7647396 -6.6056129e-07 1.9744967e-06 -1.0287808e-06 -2.9273998e-06 -2.7647396 0 Loop time of 1.90961 on 1 procs for 711 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76467902163 -2.76473955676 -2.76473955676 Force two-norm initial, final = 0.0155952 1.35828e-07 Force max component initial, final = 0.0144817 2.96804e-08 Final line search alpha, max atom move = 0.5 1.48402e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7792 | 1.7792 | 1.7792 | 0.0 | 93.17 Neigh | 0.0031278 | 0.0031278 | 0.0031278 | 0.0 | 0.16 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 1.17 Output | 0.011253 | 0.011253 | 0.011253 | 0.0 | 0.59 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Other | | 0.09265 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244409 -2.7658719 -2.7658719 -4.5499155 1.4742502 -2.3317069 -12.79229 -2.7658719 0 1244500 -2.7659567 -2.7659567 -0.057117118 0.10653341 -0.17003267 -0.10785209 -2.7659567 0 1244600 -2.7659573 -2.7659573 0.038682505 -0.0017345664 0.06566056 0.05212152 -2.7659573 0 1244700 -2.7659573 -2.7659573 -0.00042060798 0.0022930869 -0.0014696021 -0.0020853086 -2.7659573 0 1244800 -2.7659573 -2.7659573 -0.00013704412 6.0809739e-05 -0.00025590366 -0.00021603844 -2.7659573 0 1244893 -2.7659573 -2.7659573 0.00028991784 0.00039274519 0.00011605263 0.00036095569 -2.7659573 0 Loop time of 1.24513 on 1 procs for 484 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76587188103 -2.76595727938 -2.76595727938 Force two-norm initial, final = 0.0187321 7.59291e-07 Force max component initial, final = 0.0177409 5.44443e-07 Final line search alpha, max atom move = 1 5.44443e-07 Iterations, force evaluations = 484 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 91.58 Neigh | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.14 Comm | 0.013743 | 0.013743 | 0.013743 | 0.0 | 1.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.08859 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244893 -2.7671598 -2.7671598 -4.3866333 2.3105555 -2.647787 -12.822668 -2.7671598 0 1244900 -2.7672216 -2.7672216 -0.013517854 -0.16043346 -0.88151942 1.0013993 -2.7672216 0 1245000 -2.7672487 -2.7672487 0.053062552 0.22502195 0.32511211 -0.39094641 -2.7672487 0 1245100 -2.7672503 -2.7672503 -0.036098421 -0.0069398934 0.0053612866 -0.10671666 -2.7672503 0 1245200 -2.7672503 -2.7672503 -0.025895901 -0.024837229 -0.022896698 -0.029953776 -2.7672503 0 1245300 -2.7672503 -2.7672503 0.00480362 0.00053073362 0.0040620006 0.0098181257 -2.7672503 0 1245400 -2.7672503 -2.7672503 0.00046473574 -0.00056440178 0.0017772664 0.00018134261 -2.7672503 0 1245500 -2.7672503 -2.7672503 0.00013981929 0.00023187457 -5.7600135e-05 0.00024518345 -2.7672503 0 1245600 -2.7672503 -2.7672503 -7.72967e-06 -7.6308089e-06 -7.1642034e-06 -8.3939978e-06 -2.7672503 0 1245609 -2.7672503 -2.7672503 -1.5888078e-08 -1.8272146e-08 -5.6532977e-08 2.7140889e-08 -2.7672503 0 Loop time of 1.65061 on 1 procs for 716 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76715984795 -2.7672503273 -2.7672503273 Force two-norm initial, final = 0.0190536 1.9556e-09 Force max component initial, final = 0.0177769 3.87378e-10 Final line search alpha, max atom move = 0.5 1.93689e-10 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5609 | 1.5609 | 1.5609 | 0.0 | 94.56 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.10 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 1.21 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Other | | 0.06708 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245609 -2.7683859 -2.7683859 -4.2697202 2.0721642 -2.8593971 -12.021928 -2.7683859 0 1245700 -2.7684632 -2.7684632 -0.41865938 -0.2962237 -0.15490248 -0.80485195 -2.7684632 0 1245800 -2.7684661 -2.7684661 0.25807683 0.11882204 0.23926272 0.41614572 -2.7684661 0 1245900 -2.7684663 -2.7684663 -0.096415901 -0.097474481 -0.092169538 -0.099603684 -2.7684663 0 1246000 -2.7684664 -2.7684664 0.011118971 0.007266225 0.041564501 -0.015473812 -2.7684664 0 1246100 -2.7684664 -2.7684664 0.00054486556 0.013293889 -0.0027721203 -0.0088871722 -2.7684664 0 1246200 -2.7684664 -2.7684664 -0.0031053106 -0.0035126507 -0.0011340685 -0.0046692125 -2.7684664 0 1246300 -2.7684664 -2.7684664 -0.00032924133 -0.00067338 -0.00027499073 -3.9353259e-05 -2.7684664 0 1246343 -2.7684664 -2.7684664 0.00017585097 0.00018632385 0.00013251087 0.0002087182 -2.7684664 0 Loop time of 1.89089 on 1 procs for 734 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76838591907 -2.76846642638 -2.76846642638 Force two-norm initial, final = 0.0179566 6.03362e-07 Force max component initial, final = 0.0166612 2.89279e-07 Final line search alpha, max atom move = 1 2.89279e-07 Iterations, force evaluations = 734 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7951 | 1.7951 | 1.7951 | 0.0 | 94.93 Neigh | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.11 Comm | 0.023343 | 0.023343 | 0.023343 | 0.0 | 1.23 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.06904 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1246343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246343 -2.7693464 -2.7693464 -3.123145 2.691931 -2.8820953 -9.1792707 -2.7693464 0 1246400 -2.7693926 -2.7693926 0.18690576 0.21756411 -0.011531807 0.35468499 -2.7693926 0 1246500 -2.7693949 -2.7693949 -0.020862076 -0.0034520932 0.21322993 -0.27236407 -2.7693949 0 1246600 -2.769395 -2.769395 -0.0059590208 -0.026957025 -0.00085164158 0.0099316046 -2.769395 0 1246700 -2.769395 -2.769395 -0.0095060704 0.018906494 -0.053783536 0.0063588309 -2.769395 0 1246800 -2.769395 -2.769395 0.0067803886 -0.0015967797 0.017920607 0.0040173385 -2.769395 0 1246900 -2.769395 -2.769395 0.00058038607 0.00023354302 0.00087533968 0.00063227551 -2.769395 0 1246964 -2.769395 -2.769395 -8.5654581e-06 1.3015659e-05 3.7776686e-06 -4.2489702e-05 -2.769395 0 Loop time of 1.52072 on 1 procs for 621 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76934642399 -2.76939501671 -2.76939501671 Force two-norm initial, final = 0.0142836 6.23911e-08 Force max component initial, final = 0.0127177 5.88714e-08 Final line search alpha, max atom move = 1 5.88714e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4374 | 1.4374 | 1.4374 | 0.0 | 94.52 Neigh | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 0.14 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 1.36 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.06 Other | | 0.05948 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246964 -2.7697739 -2.7697739 -1.3158277 2.7365128 -2.6368746 -4.0471212 -2.7697739 0 1247000 -2.7697835 -2.7697835 0.048476477 -0.056407286 0.049332382 0.15250433 -2.7697835 0 1247100 -2.7697842 -2.7697842 0.013070909 -0.01759085 0.071983813 -0.015180236 -2.7697842 0 1247200 -2.7697842 -2.7697842 0.0037834815 0.017273978 -0.0026649338 -0.0032585993 -2.7697842 0 1247300 -2.7697842 -2.7697842 0.00031230462 0.00063071078 -0.00062195047 0.00092815354 -2.7697842 0 1247341 -2.7697842 -2.7697842 3.7282403e-05 3.8565011e-05 2.4033952e-05 4.9248247e-05 -2.7697842 0 Loop time of 0.815268 on 1 procs for 377 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 = -2.76977387124 -2.76978415919 -2.76978415919 Force two-norm initial, final = 0.00784861 1.28403e-07 Force max component initial, final = 0.00560583 6.82174e-08 Final line search alpha, max atom move = 0.5 3.41087e-08 Iterations, force evaluations = 377 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76713 | 0.76713 | 0.76713 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011534 | 0.011534 | 0.011534 | 0.0 | 1.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.03593 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247341 -2.7694634 -2.7694634 1.2037121 2.6692648 -2.2234081 3.1652796 -2.7694634 0 1247400 -2.7694687 -2.7694687 -0.23480169 -0.42597657 -0.23845403 -0.039974469 -2.7694687 0 1247500 -2.7694688 -2.7694688 -0.0016449215 -0.0060998911 0.015716868 -0.014551741 -2.7694688 0 1247600 -2.7694688 -2.7694688 0.00580027 0.0069983108 0.0043411288 0.0060613705 -2.7694688 0 1247700 -2.7694688 -2.7694688 4.1413881e-05 0.00018608962 0.00013752637 -0.00019937434 -2.7694688 0 1247800 -2.7694688 -2.7694688 7.138423e-05 0.00012863497 6.7496712e-05 1.8021006e-05 -2.7694688 0 1247894 -2.7694688 -2.7694688 3.2747584e-07 2.4930468e-05 -4.3180145e-05 1.9232105e-05 -2.7694688 0 Loop time of 1.79903 on 1 procs for 553 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76946336115 -2.76946883354 -2.76946883354 Force two-norm initial, final = 0.00662446 7.50714e-08 Force max component initial, final = 0.00438387 5.98148e-08 Final line search alpha, max atom move = 1 5.98148e-08 Iterations, force evaluations = 553 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7102 | 1.7102 | 1.7102 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 1.03 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.06913 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1247894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247894 -2.7683876 -2.7683876 4.1107999 1.6374013 -0.82411254 11.519111 -2.7683876 0 1247900 -2.7684302 -2.7684302 -0.2284194 1.6727368 0.60447297 -2.9624679 -2.7684302 0 1248000 -2.7684499 -2.7684499 0.00086579382 -0.011440281 -0.030766433 0.044804096 -2.7684499 0 1248100 -2.76845 -2.76845 0.004453388 0.0021227987 -0.0031042012 0.014341566 -2.76845 0 1248200 -2.76845 -2.76845 0.0023501809 0.0021004426 0.00093952495 0.0040105753 -2.76845 0 1248297 -2.76845 -2.76845 4.0023995e-05 -0.00010378573 0.00014464624 7.9211478e-05 -2.76845 0 Loop time of 1.85598 on 1 procs for 403 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76838764606 -2.76845004408 -2.76845004408 Force two-norm initial, final = 0.0167267 4.03058e-07 Force max component initial, final = 0.015955 2.00406e-07 Final line search alpha, max atom move = 0.5 1.00203e-07 Iterations, force evaluations = 403 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7003 | 1.7003 | 1.7003 | 0.0 | 91.61 Neigh | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.09 Comm | 0.038572 | 0.038572 | 0.038572 | 0.0 | 2.08 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.04 Other | | 0.1145 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248297 -2.7667459 -2.7667459 6.1678237 1.3056248 -0.58928434 17.787131 -2.7667459 0 1248300 -2.7667637 -2.7667637 8.1075942 3.7053088 3.6743433 16.94313 -2.7667637 0 1248400 -2.7668907 -2.7668907 -0.10008665 0.43127831 -0.36388061 -0.36765765 -2.7668907 0 1248500 -2.766892 -2.766892 0.040597475 0.075261736 0.0079736674 0.038557021 -2.766892 0 1248600 -2.7668921 -2.7668921 -0.0047312734 0.0095986037 -0.031601083 0.0078086588 -2.7668921 0 1248700 -2.7668921 -2.7668921 0.012051816 0.035882975 0.043308131 -0.043035659 -2.7668921 0 1248800 -2.7668921 -2.7668921 0.014864386 0.0072665997 0.00018602467 0.037140535 -2.7668921 0 1248900 -2.7668921 -2.7668921 -0.0017334093 -0.0021416871 -0.0018911245 -0.0011674162 -2.7668921 0 1249000 -2.7668921 -2.7668921 -1.3243798e-05 -9.1349183e-06 -8.5041853e-06 -2.209229e-05 -2.7668921 0 1249014 -2.7668921 -2.7668921 -5.9053191e-06 -1.8950471e-05 -2.7104939e-05 2.8339452e-05 -2.7668921 0 Loop time of 2.35068 on 1 procs for 717 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7667458517 -2.76689213099 -2.76689213099 Force two-norm initial, final = 0.0256516 6.25447e-08 Force max component initial, final = 0.0246432 3.92597e-08 Final line search alpha, max atom move = 0.5 1.96298e-08 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1637 | 2.1637 | 2.1637 | 0.0 | 92.04 Neigh | 0.0032401 | 0.0032401 | 0.0032401 | 0.0 | 0.14 Comm | 0.039409 | 0.039409 | 0.039409 | 0.0 | 1.68 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.04 Other | | 0.1431 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1249014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249014 -2.7648351 -2.7648351 7.6510709 0.92707496 0.036210891 21.989927 -2.7648351 0 1249100 -2.7650473 -2.7650473 -0.43304956 -0.89372632 -0.23549746 -0.16992489 -2.7650473 0 1249200 -2.7650483 -2.7650483 -0.1885478 -0.024023847 -0.25382229 -0.28779728 -2.7650483 0 1249300 -2.7650486 -2.7650486 -0.0067263491 -0.013268976 -0.021853981 0.01494391 -2.7650486 0 1249400 -2.7650486 -2.7650486 0.0047454729 0.019066772 0.0091433075 -0.013973661 -2.7650486 0 1249500 -2.7650486 -2.7650486 -0.003911095 -0.0061114945 -0.00092348928 -0.0046983011 -2.7650486 0 1249600 -2.7650486 -2.7650486 0.0014620801 0.0011567975 -0.00058349195 0.0038129347 -2.7650486 0 1249700 -2.7650486 -2.7650486 0.00036471397 0.0013585646 -0.0011069352 0.00084251248 -2.7650486 0 1249800 -2.7650486 -2.7650486 -3.5344963e-05 8.2958593e-05 4.7959485e-06 -0.00019378943 -2.7650486 0 1249900 -2.7650486 -2.7650486 1.1042531e-05 6.246075e-05 5.3963807e-05 -8.3296964e-05 -2.7650486 0 1250000 -2.7650486 -2.7650486 3.4731963e-06 6.2821497e-06 1.0213087e-05 -6.075648e-06 -2.7650486 0 1250071 -2.7650486 -2.7650486 1.6888736e-09 -7.7035141e-10 4.8602463e-09 9.7672584e-10 -2.7650486 0 Loop time of 3.49596 on 1 procs for 1057 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7648350581 -2.76504862257 -2.76504862257 Force two-norm initial, final = 0.0316274 4.77928e-10 Force max component initial, final = 0.0304778 9.7811e-11 Final line search alpha, max atom move = 0.5 4.89055e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2275 | 3.2275 | 3.2275 | 0.0 | 92.32 Neigh | 0.003674 | 0.003674 | 0.003674 | 0.0 | 0.11 Comm | 0.066969 | 0.066969 | 0.066969 | 0.0 | 1.92 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.013956 | 0.013956 | 0.013956 | 0.0 | 0.40 Other | | 0.1835 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1250071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250071 -2.7629123 -2.7629123 7.8396717 -0.22999932 0.35973194 23.389283 -2.7629123 0 1250100 -2.7631334 -2.7631334 -0.12728763 0.70482775 1.3769431 -2.4636337 -2.7631334 0 1250200 -2.7631463 -2.7631463 0.011834471 -0.12609509 -0.040121475 0.20171998 -2.7631463 0 1250300 -2.7631467 -2.7631467 -0.021558223 0.033974465 0.011228702 -0.10987784 -2.7631467 0 1250400 -2.7631468 -2.7631468 0.0020199234 -0.015863285 -0.014763632 0.036686688 -2.7631468 0 1250500 -2.7631468 -2.7631468 0.025850288 0.010042784 0.044689414 0.022818665 -2.7631468 0 1250600 -2.7631468 -2.7631468 0.00035024799 0.00074008633 -5.2058647e-06 0.0003158635 -2.7631468 0 1250700 -2.7631468 -2.7631468 7.8235363e-06 -7.7901461e-06 2.4447057e-05 6.8136979e-06 -2.7631468 0 1250782 -2.7631468 -2.7631468 2.845769e-08 6.6169279e-07 -4.298224e-07 -1.4649732e-07 -2.7631468 0 Loop time of 2.40862 on 1 procs for 711 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76291226257 -2.76314679016 -2.76314679016 Force two-norm initial, final = 0.0335998 2.16294e-09 Force max component initial, final = 0.0324332 9.18135e-10 Final line search alpha, max atom move = 0.5 4.59067e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3134 | 2.3134 | 2.3134 | 0.0 | 96.05 Neigh | 0.0033638 | 0.0033638 | 0.0033638 | 0.0 | 0.14 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 0.94 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.04 Other | | 0.06796 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1250782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250782 -2.7611204 -2.7611204 7.8927651 -0.13208241 0.82252321 22.987855 -2.7611204 0 1250800 -2.7613178 -2.7613178 1.1073205 3.3344802 -3.244225 3.2317061 -2.7613178 0 1250900 -2.7613431 -2.7613431 -0.10236185 -0.24570796 0.025090408 -0.086468 -2.7613431 0 1251000 -2.7613432 -2.7613432 0.0021415302 0.023448439 -0.021309192 0.0042853433 -2.7613432 0 1251100 -2.7613432 -2.7613432 0.0026940836 -0.0045875193 0.010221773 0.0024479977 -2.7613432 0 1251200 -2.7613432 -2.7613432 -0.005089156 -0.0032122769 -0.0057956808 -0.0062595104 -2.7613432 0 1251300 -2.7613432 -2.7613432 -0.00065618441 -6.3549726e-05 -0.00090910267 -0.00099590083 -2.7613432 0 1251400 -2.7613432 -2.7613432 -5.9307183e-05 -0.00015134522 7.0339187e-05 -9.6915511e-05 -2.7613432 0 1251426 -2.7613432 -2.7613432 -7.365336e-05 -4.8586366e-05 -8.3279155e-05 -8.9094559e-05 -2.7613432 0 Loop time of 1.74945 on 1 procs for 644 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7611203871 -2.76134323211 -2.76134323211 Force two-norm initial, final = 0.0330218 2.27539e-07 Force max component initial, final = 0.0318931 1.23606e-07 Final line search alpha, max atom move = 1 1.23606e-07 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6434 | 1.6434 | 1.6434 | 0.0 | 93.94 Neigh | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.14 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 1.74 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.05 Other | | 0.07221 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1251426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251426 -2.7595312 -2.7595312 7.0154877 -1.1798043 0.76013196 21.466135 -2.7595312 0 1251500 -2.7597198 -2.7597198 -0.21829481 -0.28432616 -0.25025994 -0.12029834 -2.7597198 0 1251600 -2.7597204 -2.7597204 0.054520605 0.018724814 0.020911069 0.12392593 -2.7597204 0 1251700 -2.7597204 -2.7597204 -0.00019536317 2.1114626e-05 -4.4604386e-05 -0.00056259976 -2.7597204 0 1251779 -2.7597204 -2.7597204 -2.5368594e-05 4.9009863e-06 -8.9381135e-06 -7.2068656e-05 -2.7597204 0 Loop time of 0.935626 on 1 procs for 353 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75953121535 -2.75972043559 -2.75972043559 Force two-norm initial, final = 0.0308314 1.28966e-07 Force max component initial, final = 0.029798 1.00039e-07 Final line search alpha, max atom move = 0.5 5.00193e-08 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88944 | 0.88944 | 0.88944 | 0.0 | 95.06 Neigh | 0.0032127 | 0.0032127 | 0.0032127 | 0.0 | 0.34 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 1.17 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.05 Other | | 0.03146 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1251779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251779 -2.7581765 -2.7581765 5.9339365 -1.2074752 0.52381613 18.485469 -2.7581765 0 1251800 -2.7583064 -2.7583064 -0.39038525 -0.48062988 -0.49620672 -0.19431915 -2.7583064 0 1251900 -2.7583203 -2.7583203 0.016486566 0.020312802 0.081890272 -0.052743376 -2.7583203 0 1252000 -2.7583205 -2.7583205 -0.085571715 -0.0013586482 -0.053084601 -0.20227189 -2.7583205 0 1252100 -2.7583205 -2.7583205 -0.016162699 -0.0088086705 -0.082244205 0.042564779 -2.7583205 0 1252200 -2.7583205 -2.7583205 -0.0018883769 -0.0022335952 -0.0022355519 -0.0011959835 -2.7583205 0 1252300 -2.7583205 -2.7583205 0.0001388193 -0.00040683553 0.0001350007 0.00068829273 -2.7583205 0 1252400 -2.7583205 -2.7583205 2.9892567e-05 2.2686247e-05 7.2974677e-05 -5.9832227e-06 -2.7583205 0 1252489 -2.7583205 -2.7583205 3.1893649e-09 4.5097649e-08 -4.9059862e-10 -3.5038955e-08 -2.7583205 0 Loop time of 2.06175 on 1 procs for 710 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75817647458 -2.75832052766 -2.75832052766 Force two-norm initial, final = 0.0265822 8.05486e-10 Force max component initial, final = 0.0256733 1.84729e-10 Final line search alpha, max atom move = 0.5 9.23643e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 94.09 Neigh | 0.0025258 | 0.0025258 | 0.0025258 | 0.0 | 0.12 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 1.04 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.05 Other | | 0.09661 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1252489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252489 -2.7570362 -2.7570362 4.9955141 -1.1894258 0.46588717 15.710081 -2.7570362 0 1252500 -2.7571204 -2.7571204 -0.90278519 -0.869199 -0.8509567 -0.98819986 -2.7571204 0 1252600 -2.75714 -2.75714 -0.43228649 -0.11697344 -0.6391971 -0.54068892 -2.75714 0 1252700 -2.7571409 -2.7571409 0.0017903729 0.059620898 -0.032353592 -0.021896188 -2.7571409 0 1252800 -2.7571409 -2.7571409 0.028834141 0.043307384 0.037060729 0.0061343093 -2.7571409 0 1252900 -2.757141 -2.757141 -0.01550503 -0.00979433 -0.043804957 0.0070841972 -2.757141 0 1253000 -2.757141 -2.757141 0.00031695771 0.020822596 -0.017300181 -0.0025715421 -2.757141 0 1253100 -2.757141 -2.757141 0.0013628838 -0.00074500087 -0.001994375 0.0068280272 -2.757141 0 1253200 -2.757141 -2.757141 -3.8259447e-05 -0.00015547132 -0.00019965086 0.00024034385 -2.757141 0 1253300 -2.757141 -2.757141 -0.00022019983 8.4854816e-05 -0.00059367382 -0.0001517805 -2.757141 0 1253400 -2.757141 -2.757141 -5.5529952e-05 3.2238882e-05 -1.7400175e-05 -0.00018142856 -2.757141 0 1253458 -2.757141 -2.757141 -2.9991211e-05 -8.9893195e-05 4.1206066e-05 -4.1286503e-05 -2.757141 0 Loop time of 3.3433 on 1 procs for 969 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75703623105 -2.75714096366 -2.75714096366 Force two-norm initial, final = 0.022601 1.54524e-07 Force max component initial, final = 0.0218284 1.24957e-07 Final line search alpha, max atom move = 1 1.24957e-07 Iterations, force evaluations = 969 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1824 | 3.1824 | 3.1824 | 0.0 | 95.19 Neigh | 0.0028331 | 0.0028331 | 0.0028331 | 0.0 | 0.08 Comm | 0.030212 | 0.030212 | 0.030212 | 0.0 | 0.90 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.04 Other | | 0.1262 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1253458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253458 -2.7561153 -2.7561153 3.6891001 -1.3738525 0.15001027 12.291143 -2.7561153 0 1253500 -2.7561801 -2.7561801 0.11333779 0.69253695 0.12691933 -0.47944292 -2.7561801 0 1253600 -2.7561826 -2.7561826 -0.011426402 -0.023166167 -0.043895508 0.032782469 -2.7561826 0 1253700 -2.7561826 -2.7561826 -0.0027450076 -0.00013379133 0.010137757 -0.018238988 -2.7561826 0 1253800 -2.7561826 -2.7561826 0.0041789743 0.0041408624 -0.0016612623 0.010057323 -2.7561826 0 1253900 -2.7561826 -2.7561826 -0.0015788489 -0.0021561247 -0.0037465168 0.0011660949 -2.7561826 0 1254000 -2.7561826 -2.7561826 -2.4535094e-05 -5.2267416e-05 -1.310361e-05 -8.2342563e-06 -2.7561826 0 1254100 -2.7561826 -2.7561826 -3.7746604e-06 -5.6317938e-06 -4.8328451e-06 -8.5934236e-07 -2.7561826 0 1254162 -2.7561826 -2.7561826 -6.9516635e-08 -2.4673502e-08 -2.2385606e-08 -1.614908e-07 -2.7561826 0 Loop time of 1.94264 on 1 procs for 704 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75611525508 -2.75618264616 -2.75618264616 Force two-norm initial, final = 0.0177629 3.30445e-10 Force max component initial, final = 0.0170846 2.24468e-10 Final line search alpha, max atom move = 0.5 1.12234e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8531 | 1.8531 | 1.8531 | 0.0 | 95.39 Neigh | 0.0022409 | 0.0022409 | 0.0022409 | 0.0 | 0.12 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 1.10 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Other | | 0.06465 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254162 -2.7554024 -2.7554024 3.1208763 -0.89558009 0.29231827 9.9658907 -2.7554024 0 1254200 -2.7554438 -2.7554438 0.0090838429 -0.74273531 0.264625 0.50536183 -2.7554438 0 1254300 -2.7554455 -2.7554455 0.026382796 0.026861698 0.057293839 -0.005007148 -2.7554455 0 1254400 -2.7554455 -2.7554455 -0.00065043576 -0.00013354007 -0.00034891045 -0.0014688568 -2.7554455 0 1254500 -2.7554455 -2.7554455 -2.034113e-05 -3.555987e-05 -2.9477948e-05 4.0144274e-06 -2.7554455 0 1254521 -2.7554455 -2.7554455 2.8721551e-08 4.6100518e-07 -1.0771804e-07 -2.6712249e-07 -2.7554455 0 Loop time of 0.75303 on 1 procs for 359 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75540242111 -2.75544553038 -2.75544553038 Force two-norm initial, final = 0.0143487 9.62198e-09 Force max component initial, final = 0.0138567 2.09448e-09 Final line search alpha, max atom move = 0.5 1.04724e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70896 | 0.70896 | 0.70896 | 0.0 | 94.15 Neigh | 0.0015924 | 0.0015924 | 0.0015924 | 0.0 | 0.21 Comm | 0.010119 | 0.010119 | 0.010119 | 0.0 | 1.34 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.06 Other | | 0.03183 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254521 -2.7548928 -2.7548928 2.2311769 -0.67010137 0.20676864 7.1568634 -2.7548928 0 1254600 -2.7549153 -2.7549153 0.017625895 0.091680911 -0.082641187 0.043837961 -2.7549153 0 1254700 -2.7549154 -2.7549154 -0.0073378129 -0.014227199 -0.0098131325 0.002026893 -2.7549154 0 1254800 -2.7549154 -2.7549154 0.005955308 -0.012422111 0.013455245 0.01683279 -2.7549154 0 1254900 -2.7549154 -2.7549154 0.00061825637 0.0026892658 -0.0016351706 0.00080067391 -2.7549154 0 1255000 -2.7549154 -2.7549154 -8.5007089e-05 1.1654131e-05 -0.00024734888 -1.9326522e-05 -2.7549154 0 1255100 -2.7549154 -2.7549154 4.544782e-06 1.648264e-05 4.2276258e-06 -7.0759197e-06 -2.7549154 0 1255103 -2.7549154 -2.7549154 1.52231e-05 9.8355461e-06 1.9410198e-05 1.6423556e-05 -2.7549154 0 Loop time of 2.06259 on 1 procs for 582 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7548928346 -2.75491539778 -2.75491539778 Force two-norm initial, final = 0.0103064 3.91596e-08 Force max component initial, final = 0.00995351 2.69996e-08 Final line search alpha, max atom move = 1 2.69996e-08 Iterations, force evaluations = 582 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 95.12 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.04 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 1.15 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.05 Other | | 0.075 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1255103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255103 -2.7545767 -2.7545767 1.3774731 -0.4212713 0.12263751 4.4310532 -2.7545767 0 1255200 -2.7545855 -2.7545855 0.039462908 0.050234395 0.059175041 0.0089792874 -2.7545855 0 1255300 -2.7545855 -2.7545855 0.0068144353 0.0060357656 -0.0017701038 0.016177644 -2.7545855 0 1255400 -2.7545855 -2.7545855 -0.002536583 -0.002043628 -0.0063394713 0.00077335026 -2.7545855 0 1255500 -2.7545855 -2.7545855 -8.0423794e-05 4.631899e-05 -0.00019856188 -8.9028489e-05 -2.7545855 0 1255600 -2.7545855 -2.7545855 -0.00011620802 -8.2351522e-05 -0.00021081769 -5.5454859e-05 -2.7545855 0 1255631 -2.7545855 -2.7545855 -4.4841368e-05 -4.6433329e-05 -1.5771847e-05 -7.2318928e-05 -2.7545855 0 Loop time of 1.35251 on 1 procs for 528 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75457672442 -2.75458551518 -2.75458551518 Force two-norm initial, final = 0.00638126 1.23923e-07 Force max component initial, final = 0.00616371 1.00598e-07 Final line search alpha, max atom move = 1 1.00598e-07 Iterations, force evaluations = 528 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 1.11 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.0604 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255631 -2.7544498 -2.7544498 0.55573674 -0.16334212 0.040824671 1.7897277 -2.7544498 0 1255700 -2.7544512 -2.7544512 0.054709191 0.060062676 0.03136887 0.072696026 -2.7544512 0 1255800 -2.7544512 -2.7544512 0.00017523594 0.0050454371 -0.020526001 0.016006271 -2.7544512 0 1255900 -2.7544512 -2.7544512 -0.0047785936 -0.0043973767 -0.0067839459 -0.0031544583 -2.7544512 0 1255984 -2.7544512 -2.7544512 -2.2178395e-06 4.8665189e-06 3.8660892e-06 -1.5386127e-05 -2.7544512 0 Loop time of 0.857555 on 1 procs for 353 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75444975548 -2.75445121566 -2.75445121566 Force two-norm initial, final = 0.00257628 5.49236e-08 Force max component initial, final = 0.00248985 2.1405e-08 Final line search alpha, max atom move = 0.5 1.07025e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81246 | 0.81246 | 0.81246 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010894 | 0.010894 | 0.010894 | 0.0 | 1.27 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.03361 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255984 -2.7545102 -2.7545102 -0.24004948 0.092558738 -0.038457047 -0.77425012 -2.7545102 0 1256000 -2.7545104 -2.7545104 0.043268377 0.010197132 0.088042652 0.031565347 -2.7545104 0 1256100 -2.7545105 -2.7545105 -0.030764727 -0.017573479 -0.030283073 -0.04443763 -2.7545105 0 1256200 -2.7545105 -2.7545105 0.0024000367 0.0053693922 0.00052261188 0.0013081061 -2.7545105 0 1256300 -2.7545105 -2.7545105 -4.2254325e-05 -2.6816193e-05 -0.00010424991 4.3031248e-06 -2.7545105 0 1256400 -2.7545105 -2.7545105 -1.1122979e-05 -5.8467683e-06 -7.0848895e-06 -2.043728e-05 -2.7545105 0 1256460 -2.7545105 -2.7545105 -1.8446381e-06 -3.7871356e-06 2.2902726e-06 -4.0370512e-06 -2.7545105 0 Loop time of 1.64294 on 1 procs for 476 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75451020258 -2.7545104794 -2.7545104794 Force two-norm initial, final = 0.00111834 8.40765e-09 Force max component initial, final = 0.00107718 5.61658e-09 Final line search alpha, max atom move = 1 5.61658e-09 Iterations, force evaluations = 476 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5419 | 1.5419 | 1.5419 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032475 | 0.032475 | 0.032475 | 0.0 | 1.98 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.06 Other | | 0.06737 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256460 -2.7547591 -2.7547591 -1.0167931 0.33659102 -0.11549039 -3.2714801 -2.7547591 0 1256500 -2.7547637 -2.7547637 -0.12658326 -0.18446134 -0.13122048 -0.064067961 -2.7547637 0 1256600 -2.7547641 -2.7547641 -0.061462228 -0.092401616 -0.06909594 -0.022889128 -2.7547641 0 1256700 -2.7547641 -2.7547641 -0.031531533 -0.04650794 -0.035840089 -0.012246572 -2.7547641 0 1256800 -2.7547641 -2.7547641 -0.0067851615 -0.010110253 -0.0082370593 -0.0020081725 -2.7547641 0 1256900 -2.7547641 -2.7547641 0.00022694911 -0.0001684866 0.00076236264 8.6971298e-05 -2.7547641 0 1257000 -2.7547641 -2.7547641 -4.6162702e-05 -3.831317e-05 -5.6426783e-05 -4.3748152e-05 -2.7547641 0 1257004 -2.7547641 -2.7547641 -9.2116988e-05 -0.00010205919 -0.00019567221 2.1380438e-05 -2.7547641 0 Loop time of 1.8157 on 1 procs for 544 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75475908411 -2.75476413399 -2.75476413399 Force two-norm initial, final = 0.00471524 3.13714e-07 Force max component initial, final = 0.00455137 2.72202e-07 Final line search alpha, max atom move = 1 2.72202e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7264 | 1.7264 | 1.7264 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 1.03 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.05 Other | | 0.06944 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257004 -2.7552001 -2.7552001 -1.7806974 0.55961123 -0.19054319 -5.7111603 -2.7552001 0 1257100 -2.7552158 -2.7552158 -0.0068170204 -0.010019977 -0.012006887 0.0015758022 -2.7552158 0 1257200 -2.7552158 -2.7552158 -0.0043814669 -0.0025013848 -0.0098716187 -0.00077139714 -2.7552158 0 1257300 -2.7552158 -2.7552158 -0.00033931914 -0.00018732169 -0.00048381696 -0.00034681876 -2.7552158 0 1257400 -2.7552158 -2.7552158 3.8622446e-06 3.7780796e-06 2.1689522e-06 5.6397019e-06 -2.7552158 0 1257490 -2.7552158 -2.7552158 -1.6985966e-07 -2.6842509e-07 3.6628212e-07 -6.0743603e-07 -2.7552158 0 Loop time of 2.16257 on 1 procs for 486 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75520006646 -2.75521576684 -2.75521576684 Force two-norm initial, final = 0.00822777 1.28215e-09 Force max component initial, final = 0.0079448 8.45004e-10 Final line search alpha, max atom move = 0.5 4.22502e-10 Iterations, force evaluations = 486 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0402 | 2.0402 | 2.0402 | 0.0 | 94.34 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 0.70 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.04 Other | | 0.1054 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1257490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257490 -2.7558391 -2.7558391 -2.535919 0.75237913 -0.26258488 -8.0975512 -2.7558391 0 1257500 -2.7558648 -2.7558648 -0.48745929 -1.2749024 -0.7221465 0.53467104 -2.7558648 0 1257600 -2.7558712 -2.7558712 0.055194445 0.17524081 0.029808972 -0.039466451 -2.7558712 0 1257700 -2.7558713 -2.7558713 -0.015739927 -0.028210379 -0.035827223 0.016817821 -2.7558713 0 1257800 -2.7558713 -2.7558713 0.01126498 0.0015161461 0.038791543 -0.00651275 -2.7558713 0 1257900 -2.7558713 -2.7558713 -0.00034582828 0.00027076085 -0.0002701397 -0.001038106 -2.7558713 0 1257902 -2.7558713 -2.7558713 -4.28251e-06 -0.00042181141 -8.9298053e-05 0.00049826193 -2.7558713 0 Loop time of 1.39541 on 1 procs for 412 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75583909542 -2.75587130999 -2.75587130999 Force two-norm initial, final = 0.011661 1.11203e-06 Force max component initial, final = 0.0112627 6.93021e-07 Final line search alpha, max atom move = 1 6.93021e-07 Iterations, force evaluations = 412 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3376 | 1.3376 | 1.3376 | 0.0 | 95.86 Neigh | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.08 Comm | 0.014054 | 0.014054 | 0.014054 | 0.0 | 1.01 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.04176 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1257902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257902 -2.7566836 -2.7566836 -3.2839286 0.90324857 -0.33077958 -10.424255 -2.7566836 0 1258000 -2.756738 -2.756738 0.094335799 0.29063419 0.18178878 -0.18941558 -2.756738 0 1258100 -2.7567381 -2.7567381 0.0062124333 0.0046307058 0.0061939593 0.007812635 -2.7567381 0 1258200 -2.7567381 -2.7567381 0.00029383273 0.00016894859 -0.00024489507 0.00095744467 -2.7567381 0 1258256 -2.7567381 -2.7567381 4.2671877e-06 0.00018373852 -0.00011849041 -5.2446547e-05 -2.7567381 0 Loop time of 0.981814 on 1 procs for 354 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75668358007 -2.75673811207 -2.75673811207 Force two-norm initial, final = 0.0150051 3.5553e-07 Force max component initial, final = 0.0144955 2.55416e-07 Final line search alpha, max atom move = 0.5 1.27708e-07 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9316 | 0.9316 | 0.9316 | 0.0 | 94.89 Neigh | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.12 Comm | 0.011722 | 0.011722 | 0.011722 | 0.0 | 1.19 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.03664 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258256 -2.7577502 -2.7577502 -3.6792581 1.4464176 -0.31923751 -12.164954 -2.7577502 0 1258300 -2.757825 -2.757825 0.0063371695 1.3366971 -0.68023087 -0.63745475 -2.757825 0 1258400 -2.7578291 -2.7578291 -0.13201822 -0.14252127 0.054400318 -0.3079337 -2.7578291 0 1258500 -2.7578291 -2.7578291 0.0045925197 0.0027593042 0.01714973 -0.0061314748 -2.7578291 0 1258600 -2.7578291 -2.7578291 0.014253314 -0.0061916448 0.033251245 0.015700342 -2.7578291 0 1258700 -2.7578291 -2.7578291 -0.00011522629 9.0705851e-06 -0.00031644505 -3.8304393e-05 -2.7578291 0 1258800 -2.7578291 -2.7578291 -2.1872326e-07 -3.7375713e-07 8.1733212e-08 -3.6414586e-07 -2.7578291 0 1258833 -2.7578291 -2.7578291 3.6375904e-08 4.1083068e-08 7.1903784e-08 -3.8591407e-09 -2.7578291 0 Loop time of 1.62763 on 1 procs for 577 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75775018617 -2.75782914665 -2.75782914665 Force two-norm initial, final = 0.0175971 1.18482e-10 Force max component initial, final = 0.0169111 9.9927e-11 Final line search alpha, max atom move = 1 9.9927e-11 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5308 | 1.5308 | 1.5308 | 0.0 | 94.05 Neigh | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.05 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 1.18 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.07552 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258833 -2.7590302 -2.7590302 -4.7360389 1.0071157 -0.44164735 -14.773585 -2.7590302 0 1258900 -2.7591437 -2.7591437 0.028195257 -0.038400341 -0.049936285 0.1729224 -2.7591437 0 1259000 -2.7591448 -2.7591448 0.00018302817 0.0069971197 0.009337283 -0.015785318 -2.7591448 0 1259100 -2.7591448 -2.7591448 -0.0014528353 -0.0058909823 -0.0036902785 0.0052227549 -2.7591448 0 1259200 -2.7591448 -2.7591448 -0.00033371955 -0.00010518654 -0.00057910053 -0.00031687157 -2.7591448 0 1259278 -2.7591448 -2.7591448 1.0850055e-05 1.9371925e-05 2.8285992e-06 1.034964e-05 -2.7591448 0 Loop time of 1.29411 on 1 procs for 445 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75903024213 -2.75914478873 -2.75914478873 Force two-norm initial, final = 0.0212416 3.83189e-08 Force max component initial, final = 0.0205305 2.69078e-08 Final line search alpha, max atom move = 0.5 1.34539e-08 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 93.66 Neigh | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.08 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 1.24 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.07 Other | | 0.06406 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1259278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259278 -2.7605296 -2.7605296 -5.21713 1.2724498 -0.35029895 -16.573541 -2.7605296 0 1259300 -2.7606518 -2.7606518 0.33875605 -1.9480081 1.533892 1.4303842 -2.7606518 0 1259400 -2.7606755 -2.7606755 -0.063860166 0.26204028 -0.92524979 0.47162902 -2.7606755 0 1259500 -2.7606796 -2.7606796 0.14276499 0.39937624 0.14547109 -0.11655235 -2.7606796 0 1259600 -2.7606799 -2.7606799 -0.063957555 -0.13797584 0.0060062857 -0.059903115 -2.7606799 0 1259700 -2.7606799 -2.7606799 0.017480899 0.043161738 0.061549659 -0.052268702 -2.7606799 0 1259800 -2.76068 -2.76068 0.0019741395 -0.0036574373 0.0025180401 0.0070618158 -2.76068 0 1259900 -2.76068 -2.76068 0.00057079395 0.00012149606 -0.00059870314 0.0021895889 -2.76068 0 1260000 -2.76068 -2.76068 -0.00082839595 -0.00062407372 -0.0011025463 -0.00075856784 -2.76068 0 1260100 -2.76068 -2.76068 1.3528376e-05 5.4950385e-06 2.0220899e-05 1.4869189e-05 -2.76068 0 1260157 -2.76068 -2.76068 3.6738162e-05 7.5010308e-05 6.9153285e-06 2.8288851e-05 -2.76068 0 Loop time of 2.67881 on 1 procs for 879 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7605296251 -2.7606799573 -2.7606799573 Force two-norm initial, final = 0.0238451 1.11955e-07 Force max component initial, final = 0.0230221 1.04138e-07 Final line search alpha, max atom move = 1 1.04138e-07 Iterations, force evaluations = 879 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.525 | 2.525 | 2.525 | 0.0 | 94.26 Neigh | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.04 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 1.10 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.06 Other | | 0.1215 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1260157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260157 -2.7622439 -2.7622439 -5.6196949 1.2467709 -0.4288892 -17.676967 -2.7622439 0 1260200 -2.7624146 -2.7624146 -1.1562714 -1.2053638 1.5851326 -3.8485831 -2.7624146 0 1260300 -2.7624232 -2.7624232 0.073602944 -0.15578365 0.24128698 0.13530551 -2.7624232 0 1260400 -2.7624239 -2.7624239 -0.12727802 -0.31660891 -0.17860744 0.11338229 -2.7624239 0 1260500 -2.7624241 -2.7624241 0.026515251 0.042681248 -0.024840838 0.061705344 -2.7624241 0 1260600 -2.7624241 -2.7624241 -0.011598523 -0.009632985 -0.0055007838 -0.019661799 -2.7624241 0 1260700 -2.7624241 -2.7624241 -0.0093835363 -0.0033543354 -0.0067611672 -0.018035106 -2.7624241 0 1260800 -2.7624241 -2.7624241 -0.0046859737 -0.0032402195 0.0013310333 -0.012148735 -2.7624241 0 1260900 -2.7624241 -2.7624241 0.00021561039 -0.00017405073 0.00026133376 0.00055954813 -2.7624241 0 1261000 -2.7624241 -2.7624241 0.00015489816 0.00038034103 0.00034573375 -0.00026138031 -2.7624241 0 1261100 -2.7624241 -2.7624241 -2.4460633e-06 -1.0198175e-05 -7.7641202e-06 1.0624105e-05 -2.7624241 0 1261200 -2.7624241 -2.7624241 8.9630547e-08 1.2116433e-06 1.2861409e-06 -2.2288925e-06 -2.7624241 0 1261300 -2.7624241 -2.7624241 -4.1345282e-07 1.0953104e-06 -1.2653468e-06 -1.0703221e-06 -2.7624241 0 1261357 -2.7624241 -2.7624241 2.9375172e-08 2.1866632e-07 -1.2170342e-06 1.0864934e-06 -2.7624241 0 Loop time of 3.28715 on 1 procs for 1200 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76224393546 -2.76242410123 -2.76242410123 Force two-norm initial, final = 0.0254638 2.33478e-09 Force max component initial, final = 0.024543 1.68896e-09 Final line search alpha, max atom move = 1 1.68896e-09 Iterations, force evaluations = 1200 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1124 | 3.1124 | 3.1124 | 0.0 | 94.68 Neigh | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.06 Comm | 0.037678 | 0.037678 | 0.037678 | 0.0 | 1.15 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 0.05 Other | | 0.1329 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261357 -2.764117 -2.764117 -6.1638365 0.7047954 -0.63013226 -18.566173 -2.764117 0 1261400 -2.7643065 -2.7643065 -0.099611965 0.32573769 0.1926162 -0.81718979 -2.7643065 0 1261500 -2.7643173 -2.7643173 -0.065954639 -0.098546762 -0.062093806 -0.037223351 -2.7643173 0 1261600 -2.7643174 -2.7643174 0.0021085933 0.01131662 -0.018797705 0.013806865 -2.7643174 0 1261700 -2.7643175 -2.7643175 0.0038064213 0.0033025639 0.0043845016 0.0037321985 -2.7643175 0 1261800 -2.7643175 -2.7643175 -0.00027167395 -0.00046636076 -0.00042614841 7.7487326e-05 -2.7643175 0 1261858 -2.7643175 -2.7643175 2.5258239e-06 1.5540649e-05 -6.6524665e-05 5.8561488e-05 -2.7643175 0 Loop time of 1.54444 on 1 procs for 501 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76411696993 -2.76431747692 -2.76431747692 Force two-norm initial, final = 0.0267154 1.40519e-07 Force max component initial, final = 0.0257641 9.22725e-08 Final line search alpha, max atom move = 1 9.22725e-08 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 94.30 Neigh | 0.002846 | 0.002846 | 0.002846 | 0.0 | 0.18 Comm | 0.01706 | 0.01706 | 0.01706 | 0.0 | 1.10 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.06716 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261858 -2.7660411 -2.7660411 -6.5172505 -0.61014187 -0.18082319 -18.760786 -2.7660411 0 1261900 -2.7662321 -2.7662321 -0.11072833 -0.16784865 -0.48242336 0.31808702 -2.7662321 0 1262000 -2.766239 -2.766239 -0.087549576 -0.56968135 -0.028761248 0.33579387 -2.766239 0 1262100 -2.7662395 -2.7662395 -0.0083737542 -0.010726268 -0.10386854 0.089473546 -2.7662395 0 1262200 -2.7662395 -2.7662395 0.0032468466 -0.021560355 -0.022316249 0.053617144 -2.7662395 0 1262300 -2.7662396 -2.7662396 -0.003839633 -0.011382109 -0.027477032 0.027340242 -2.7662396 0 1262399 -2.7662396 -2.7662396 0.00038185289 0.00046853606 0.00060604958 7.0973042e-05 -2.7662396 0 Loop time of 1.47593 on 1 procs for 541 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76604111208 -2.7662395753 -2.7662395753 Force two-norm initial, final = 0.026951 1.20294e-06 Force max component initial, final = 0.0260202 8.40161e-07 Final line search alpha, max atom move = 1 8.40161e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.406 | 1.406 | 1.406 | 0.0 | 95.26 Neigh | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 0.16 Comm | 0.016275 | 0.016275 | 0.016275 | 0.0 | 1.10 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.05049 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262399 -2.7678201 -2.7678201 -5.7412653 -0.85097201 0.26608382 -16.638908 -2.7678201 0 1262400 -2.7678263 -2.7678263 2.509549 3.5905634 3.9018566 0.036226851 -2.7678263 0 1262500 -2.7679756 -2.7679756 0.057591795 0.2228805 0.59647736 -0.64658247 -2.7679756 0 1262600 -2.7679766 -2.7679766 -0.0064980717 -0.013201526 -0.062257887 0.055965198 -2.7679766 0 1262700 -2.7679768 -2.7679768 0.0064150952 0.070154863 0.029934281 -0.080843858 -2.7679768 0 1262800 -2.7679769 -2.7679769 0.0015940653 0.0021121934 0.0047177344 -0.0020477319 -2.7679769 0 1262900 -2.7679769 -2.7679769 0.00038314143 0.00096759912 0.00052365778 -0.00034183259 -2.7679769 0 1263000 -2.7679769 -2.7679769 2.4690713e-05 3.6823281e-05 4.9032654e-05 -1.1783796e-05 -2.7679769 0 1263045 -2.7679769 -2.7679769 2.2761231e-06 3.0571323e-06 9.5794923e-06 -5.8082555e-06 -2.7679769 0 Loop time of 2.34144 on 1 procs for 646 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76782005044 -2.76797687843 -2.76797687843 Force two-norm initial, final = 0.023934 1.61113e-08 Force max component initial, final = 0.0230654 1.32739e-08 Final line search alpha, max atom move = 1 1.32739e-08 Iterations, force evaluations = 646 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2083 | 2.2083 | 2.2083 | 0.0 | 94.31 Neigh | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.05 Comm | 0.047153 | 0.047153 | 0.047153 | 0.0 | 2.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.04 Other | | 0.08379 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263045 -2.7691853 -2.7691853 -4.1792586 -1.179616 0.95603873 -12.314199 -2.7691853 0 1263100 -2.7692688 -2.7692688 -0.016185809 -0.15138416 0.0845327 0.018294032 -2.7692688 0 1263200 -2.7692702 -2.7692702 -0.020489962 -0.0022574633 -0.019553581 -0.039658841 -2.7692702 0 1263300 -2.7692703 -2.7692703 -0.003101122 -0.0053723143 -0.00070869662 -0.0032223552 -2.7692703 0 1263400 -2.7692703 -2.7692703 0.00030817656 0.00030975279 0.00030229384 0.00031248304 -2.7692703 0 1263405 -2.7692703 -2.7692703 2.8808672e-06 6.502243e-06 -0.00012620362 0.00012834398 -2.7692703 0 Loop time of 0.878602 on 1 procs for 360 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76918530474 -2.76927025238 -2.76927025238 Force two-norm initial, final = 0.0178228 3.45266e-07 Force max component initial, final = 0.0170629 1.77852e-07 Final line search alpha, max atom move = 0.5 8.8926e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83377 | 0.83377 | 0.83377 | 0.0 | 94.90 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Comm | 0.010772 | 0.010772 | 0.010772 | 0.0 | 1.23 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.03265 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1263405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263405 -2.7698774 -2.7698774 -2.1882558 -2.28425 1.7013193 -5.9818366 -2.7698774 0 1263500 -2.7698964 -2.7698964 0.075431001 -0.084996757 0.28028724 0.031002526 -2.7698964 0 1263600 -2.7698969 -2.7698969 -0.11796608 -0.10866513 -0.17103018 -0.074202924 -2.7698969 0 1263700 -2.7698969 -2.7698969 0.012658547 0.019793628 0.0020829837 0.016099029 -2.7698969 0 1263800 -2.7698969 -2.7698969 0.0099719463 0.015235343 -0.014952334 0.029632829 -2.7698969 0 1263900 -2.7698969 -2.7698969 0.00069786746 0.00062966441 0.0013232059 0.00014073211 -2.7698969 0 1264000 -2.7698969 -2.7698969 0.000249527 0.00092167347 -8.3784127e-05 -8.9308353e-05 -2.7698969 0 1264100 -2.7698969 -2.7698969 1.9757917e-05 -2.6142574e-06 3.4359785e-05 2.7528222e-05 -2.7698969 0 1264117 -2.7698969 -2.7698969 -1.6825182e-07 -1.0322541e-07 -1.8017032e-07 -2.2135972e-07 -2.7698969 0 Loop time of 2.22428 on 1 procs for 712 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76987736806 -2.76989691973 -2.76989691973 Force two-norm initial, final = 0.009462 1.15683e-08 Force max component initial, final = 0.00828613 2.82446e-09 Final line search alpha, max atom move = 0.5 1.41223e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.084 | 2.084 | 2.084 | 0.0 | 93.69 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.05 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.02 Output | 0.015958 | 0.015958 | 0.015958 | 0.0 | 0.72 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.05 Other | | 0.09927 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1264117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264117 -2.769774 -2.769774 0.39940044 -2.7734603 2.5188318 1.4528297 -2.769774 0 1264200 -2.7697756 -2.7697756 -0.015122419 0.052859549 -0.021424403 -0.076802402 -2.7697756 0 1264300 -2.7697756 -2.7697756 0.0018288481 0.0020361221 0.0017587617 0.0016916603 -2.7697756 0 1264400 -2.7697756 -2.7697756 -1.7529854e-05 -2.1609651e-05 -3.3652127e-05 2.6722144e-06 -2.7697756 0 1264473 -2.7697756 -2.7697756 -6.8611726e-09 -1.3069938e-08 4.2121547e-09 -1.1725735e-08 -2.7697756 0 Loop time of 1.46636 on 1 procs for 356 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76977400725 -2.76977560217 -2.76977560217 Force two-norm initial, final = 0.00559426 1.16215e-09 Force max component initial, final = 0.00384127 2.23165e-10 Final line search alpha, max atom move = 0.5 1.11582e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0108 | 0.0108 | 0.0108 | 0.0 | 0.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.05318 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1264473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264473 -2.7689938 -2.7689938 2.7392247 -2.9983513 3.1084372 8.1075882 -2.7689938 0 1264500 -2.7690248 -2.7690248 -0.057711732 -0.06338269 -0.14315012 0.033397611 -2.7690248 0 1264600 -2.7690271 -2.7690271 0.032237488 0.014641803 0.034331299 0.047739363 -2.7690271 0 1264700 -2.7690272 -2.7690272 -0.0091357727 -0.0021110442 -0.030226372 0.0049300979 -2.7690272 0 1264800 -2.7690272 -2.7690272 -0.00059680471 -0.00080412218 0.00013083584 -0.0011171278 -2.7690272 0 1264900 -2.7690272 -2.7690272 -2.6929252e-05 -1.580837e-05 1.6462215e-05 -8.14416e-05 -2.7690272 0 1264931 -2.7690272 -2.7690272 1.5443241e-05 1.2309293e-05 1.4455618e-05 1.9564813e-05 -2.7690272 0 Loop time of 1.28535 on 1 procs for 458 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76899383832 -2.76902715458 -2.76902715458 Force two-norm initial, final = 0.0131052 4.52815e-08 Force max component initial, final = 0.0112294 2.70967e-08 Final line search alpha, max atom move = 1 2.70967e-08 Iterations, force evaluations = 458 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 94.43 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.06 Comm | 0.029539 | 0.029539 | 0.029539 | 0.0 | 2.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.04044 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1264931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264931 -2.7678117 -2.7678117 4.4851015 -2.5131244 3.3375423 12.630887 -2.7678117 0 1265000 -2.7678868 -2.7678868 0.060573334 -0.23984471 0.17376123 0.24780348 -2.7678868 0 1265100 -2.7678879 -2.7678879 0.0095292242 -0.054909848 -0.010824784 0.094322305 -2.7678879 0 1265200 -2.7678881 -2.7678881 -0.019617341 -0.020132695 -0.087684675 0.048965348 -2.7678881 0 1265300 -2.7678881 -2.7678881 -0.0014540419 -0.003922317 -0.0058620729 0.005422264 -2.7678881 0 1265400 -2.7678881 -2.7678881 0.0029014012 0.0034734868 0.0034676763 0.0017630404 -2.7678881 0 1265500 -2.7678881 -2.7678881 -0.002266846 -0.0016957394 -0.0034054122 -0.0016993865 -2.7678881 0 1265600 -2.7678881 -2.7678881 4.5634785e-05 5.6319858e-05 0.00012463927 -4.405477e-05 -2.7678881 0 1265636 -2.7678881 -2.7678881 -6.6326446e-07 2.6041135e-06 -2.7074163e-05 2.2480256e-05 -2.7678881 0 Loop time of 1.6476 on 1 procs for 705 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76781166891 -2.76788813954 -2.76788813954 Force two-norm initial, final = 0.0190605 5.38292e-08 Force max component initial, final = 0.0174974 3.75123e-08 Final line search alpha, max atom move = 0.5 1.87561e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5474 | 1.5474 | 1.5474 | 0.0 | 93.92 Neigh | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.11 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 1.20 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.07769 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265636 -2.7689121 -2.7689121 -3.719681 -0.7247686 0.060039627 -10.494314 -2.7689121 0 1265700 -2.7689708 -2.7689708 -0.50671837 -0.70271957 -0.42024669 -0.39718883 -2.7689708 0 1265800 -2.7689724 -2.7689724 0.067896647 0.055111541 0.014631228 0.13394717 -2.7689724 0 1265900 -2.7689724 -2.7689724 -0.00094753112 0.00072500809 0.019510823 -0.023078425 -2.7689724 0 1266000 -2.7689724 -2.7689724 -0.02284066 -0.020436862 -0.016650625 -0.031434494 -2.7689724 0 1266100 -2.7689725 -2.7689725 0.013830355 0.0091531074 0.0077792979 0.024558659 -2.7689725 0 1266200 -2.7689725 -2.7689725 -9.8976307e-05 -7.8262361e-06 -6.6385902e-05 -0.00022271678 -2.7689725 0 1266300 -2.7689725 -2.7689725 7.3628828e-06 3.2165195e-06 -2.9577267e-06 2.1829856e-05 -2.7689725 0 1266340 -2.7689725 -2.7689725 -1.0173551e-07 7.9191017e-08 -8.3519397e-08 -3.0087816e-07 -2.7689725 0 Loop time of 2.57281 on 1 procs for 704 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7689121438 -2.76897245127 -2.76897245127 Force two-norm initial, final = 0.0151159 1.34361e-09 Force max component initial, final = 0.0145418 4.16943e-10 Final line search alpha, max atom move = 0.5 2.08472e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4517 | 2.4517 | 2.4517 | 0.0 | 95.29 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.03 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 0.89 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.017395 | 0.017395 | 0.017395 | 0.0 | 0.68 Other | | 0.07979 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266340 -2.7676901 -2.7676901 4.584707 -3.1819873 3.6963873 13.239721 -2.7676901 0 1266400 -2.7677701 -2.7677701 0.10328314 0.42429788 1.0067535 -1.121202 -2.7677701 0 1266500 -2.7677732 -2.7677732 -0.18660431 -0.11667788 -0.208779 -0.23435604 -2.7677732 0 1266600 -2.7677735 -2.7677735 -0.028573693 -0.088359253 -0.038173536 0.040811709 -2.7677735 0 1266700 -2.7677735 -2.7677735 0.00063581844 -0.0026850796 0.0069897446 -0.0023972097 -2.7677735 0 1266800 -2.7677735 -2.7677735 -0.00041127309 -0.00015845453 0.00066246121 -0.0017378259 -2.7677735 0 1266900 -2.7677735 -2.7677735 -0.0016135721 -0.0015785837 -0.0020061266 -0.0012560059 -2.7677735 0 1267000 -2.7677735 -2.7677735 1.5423544e-07 -2.1802116e-06 -4.1323997e-06 6.7753176e-06 -2.7677735 0 1267046 -2.7677735 -2.7677735 -9.5949362e-10 -7.3792034e-09 3.6686938e-09 8.3202873e-10 -2.7677735 0 Loop time of 2.14936 on 1 procs for 706 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76769006147 -2.7677734839 -2.7677734839 Force two-norm initial, final = 0.0201986 1.05316e-09 Force max component initial, final = 0.0183412 2.34479e-10 Final line search alpha, max atom move = 0.5 1.1724e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9627 | 1.9627 | 1.9627 | 0.0 | 91.32 Neigh | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.08 Comm | 0.039589 | 0.039589 | 0.039589 | 0.0 | 1.84 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.016864 | 0.016864 | 0.016864 | 0.0 | 0.78 Other | | 0.1281 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267046 -2.7664518 -2.7664518 4.7678033 -2.7980995 3.3487376 13.752772 -2.7664518 0 1267100 -2.7665364 -2.7665364 -0.27563751 -0.43426558 -0.15017407 -0.24247288 -2.7665364 0 1267200 -2.7665397 -2.7665397 0.064104229 0.043969147 0.17150236 -0.023158822 -2.7665397 0 1267300 -2.7665398 -2.7665398 -0.0011818389 -0.029117381 0.00012294852 0.025448916 -2.7665398 0 1267400 -2.7665399 -2.7665399 -0.00065025523 0.00012728399 -0.0019336992 -0.00014435047 -2.7665399 0 1267500 -2.7665399 -2.7665399 0.00081031862 0.00070129807 -0.0027892472 0.004518905 -2.7665399 0 1267600 -2.7665399 -2.7665399 0.0014084473 0.002707105 0.0047200999 -0.003201863 -2.7665399 0 1267700 -2.7665399 -2.7665399 -0.00097918087 -0.00089749057 -0.00041196578 -0.0016280862 -2.7665399 0 1267800 -2.7665399 -2.7665399 2.2927764e-05 -7.3087268e-05 0.00011849951 2.3371047e-05 -2.7665399 0 1267875 -2.7665399 -2.7665399 0.00016178465 -8.7395492e-05 0.00036626943 0.00020648002 -2.7665399 0 Loop time of 2.24944 on 1 procs for 829 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76645177881 -2.76653986958 -2.76653986958 Force two-norm initial, final = 0.0206694 5.99299e-07 Force max component initial, final = 0.0190575 5.07667e-07 Final line search alpha, max atom move = 1 5.07667e-07 Iterations, force evaluations = 829 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1236 | 2.1236 | 2.1236 | 0.0 | 94.40 Neigh | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.09 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 1.16 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.06 Other | | 0.09618 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267875 -2.7653241 -2.7653241 4.4212436 -2.3535981 2.8541508 12.763178 -2.7653241 0 1267900 -2.7653932 -2.7653932 0.7182083 2.5643943 -0.40166405 -0.0081053437 -2.7653932 0 1268000 -2.7653992 -2.7653992 -0.11191466 -0.066133876 -0.18449878 -0.085111324 -2.7653992 0 1268100 -2.7653993 -2.7653993 -0.040129975 -0.086269439 -0.021002184 -0.013118304 -2.7653993 0 1268200 -2.7653993 -2.7653993 -0.009396292 -0.0026650805 -0.012440776 -0.01308302 -2.7653993 0 1268300 -2.7653993 -2.7653993 0.00095557733 -0.0019291731 0.00068053851 0.0041153666 -2.7653993 0 1268400 -2.7653993 -2.7653993 0.00015063715 0.00019112882 0.00013865565 0.000122127 -2.7653993 0 1268500 -2.7653993 -2.7653993 3.5675318e-06 5.5437174e-06 1.3239377e-05 -8.0804994e-06 -2.7653993 0 1268547 -2.7653993 -2.7653993 1.4493792e-06 3.0414044e-06 6.3557895e-06 -5.0490565e-06 -2.7653993 0 Loop time of 1.85143 on 1 procs for 672 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76532413184 -2.76539929839 -2.76539929839 Force two-norm initial, final = 0.0190394 1.266e-08 Force max component initial, final = 0.0176917 8.81223e-09 Final line search alpha, max atom move = 1 8.81223e-09 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 94.56 Neigh | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 0.12 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 1.17 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.07566 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268547 -2.7643752 -2.7643752 3.5786574 -2.2006993 2.1336146 10.803057 -2.7643752 0 1268600 -2.764427 -2.764427 -0.30217239 -0.079827358 -0.36913955 -0.45755026 -2.764427 0 1268700 -2.764429 -2.764429 -0.046020909 -0.072112145 0.093636831 -0.15958741 -2.764429 0 1268800 -2.764429 -2.764429 0.016127447 -0.00010945725 0.033587083 0.014904715 -2.764429 0 1268900 -2.764429 -2.764429 -0.0015364001 -0.02689904 -0.011510861 0.0338007 -2.764429 0 1269000 -2.764429 -2.764429 -0.0044715771 -0.00374924 -0.0052040485 -0.0044614428 -2.764429 0 1269100 -2.764429 -2.764429 -0.0009803147 -0.00081563294 -0.0011428839 -0.00098242728 -2.764429 0 1269200 -2.764429 -2.764429 -0.00094455997 -0.00072776727 -0.0009878964 -0.0011180162 -2.764429 0 1269253 -2.764429 -2.764429 -1.7206935e-06 -3.0755988e-06 5.8326347e-07 -2.669745e-06 -2.764429 0 Loop time of 2.10734 on 1 procs for 706 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76437518402 -2.76442900405 -2.76442900405 Force two-norm initial, final = 0.0160862 1.40903e-07 Force max component initial, final = 0.0149791 3.07974e-08 Final line search alpha, max atom move = 0.5 1.53987e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9972 | 1.9972 | 1.9972 | 0.0 | 94.77 Neigh | 0.0023499 | 0.0023499 | 0.0023499 | 0.0 | 0.11 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 1.03 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.04 Other | | 0.08494 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269253 -2.7636329 -2.7636329 2.9337682 -1.4278805 1.7292193 8.4999658 -2.7636329 0 1269300 -2.7636661 -2.7636661 -0.070690411 0.13638515 0.074408745 -0.42286513 -2.7636661 0 1269400 -2.7636668 -2.7636668 0.00011938609 0.0029677241 -0.00025188168 -0.0023576841 -2.7636668 0 1269500 -2.7636668 -2.7636668 0.00036394558 0.0009433397 0.00055108923 -0.00040259219 -2.7636668 0 1269600 -2.7636668 -2.7636668 -4.0030785e-05 -2.361101e-05 -4.3834926e-05 -5.2646419e-05 -2.7636668 0 1269608 -2.7636668 -2.7636668 -5.3581068e-07 -8.4334688e-07 -2.6382554e-07 -5.0025961e-07 -2.7636668 0 Loop time of 0.736328 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 = -2.76363291577 -2.76366683327 -2.76366683327 Force two-norm initial, final = 0.0125933 5.01615e-08 Force max component initial, final = 0.0117887 1.21588e-08 Final line search alpha, max atom move = 0.5 6.07942e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69269 | 0.69269 | 0.69269 | 0.0 | 94.07 Neigh | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.31 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 1.36 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.05 Other | | 0.03086 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269608 -2.7631171 -2.7631171 2.0312428 -0.96763859 1.1669036 5.8944635 -2.7631171 0 1269700 -2.7631328 -2.7631328 0.40659269 0.34641827 0.37991965 0.49344016 -2.7631328 0 1269800 -2.7631333 -2.7631333 -0.015641173 -0.0030944905 -0.098382423 0.054553395 -2.7631333 0 1269900 -2.7631334 -2.7631334 -0.0053010669 0.01049151 -0.026482335 8.7624574e-05 -2.7631334 0 1270000 -2.7631334 -2.7631334 -0.0035823263 -0.016976953 0.001197458 0.0050325163 -2.7631334 0 1270100 -2.7631334 -2.7631334 -0.0017161663 -0.0040146834 -0.00047084199 -0.0006629734 -2.7631334 0 1270200 -2.7631334 -2.7631334 -3.9333815e-05 -0.00016475229 0.00019692867 -0.00015017783 -2.7631334 0 1270300 -2.7631334 -2.7631334 -1.9670919e-05 -1.7392796e-05 -7.0351648e-06 -3.4584796e-05 -2.7631334 0 1270312 -2.7631334 -2.7631334 8.3311189e-07 4.8473199e-07 5.8953487e-07 1.4250688e-06 -2.7631334 0 Loop time of 2.23623 on 1 procs for 704 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76311714062 -2.7631333587 -2.7631333587 Force two-norm initial, final = 0.00871727 4.18841e-09 Force max component initial, final = 0.00817686 1.97685e-09 Final line search alpha, max atom move = 0.5 9.88425e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1188 | 2.1188 | 2.1188 | 0.0 | 94.75 Neigh | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.05 Comm | 0.03579 | 0.03579 | 0.03579 | 0.0 | 1.60 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.05 Other | | 0.07916 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270312 -2.7628337 -2.7628337 1.1053064 -0.42294073 0.54059687 3.1982632 -2.7628337 0 1270400 -2.7628385 -2.7628385 -0.095785902 7.5699905e-05 -0.1942214 -0.093212009 -2.7628385 0 1270500 -2.7628385 -2.7628385 0.0016145916 0.0018647364 -0.0033870112 0.0063660496 -2.7628385 0 1270600 -2.7628385 -2.7628385 -0.0018510153 -0.010518428 0.0071806154 -0.0022152334 -2.7628385 0 1270700 -2.7628385 -2.7628385 -9.868004e-05 -0.00086599574 -0.00089338164 0.0014633373 -2.7628385 0 1270800 -2.7628385 -2.7628385 0.00016073153 0.00021973934 0.00011442998 0.00014802527 -2.7628385 0 1270900 -2.7628385 -2.7628385 3.6412637e-05 2.3011821e-05 5.2184786e-05 3.4041304e-05 -2.7628385 0 1270901 -2.7628385 -2.7628385 -9.8099906e-06 -1.1041362e-05 1.7179348e-05 -3.5567957e-05 -2.7628385 0 Loop time of 1.73029 on 1 procs for 589 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7628336995 -2.76283853589 -2.76283853589 Force two-norm initial, final = 0.00468738 6.56953e-08 Force max component initial, final = 0.00443731 4.93472e-08 Final line search alpha, max atom move = 1 4.93472e-08 Iterations, force evaluations = 589 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6273 | 1.6273 | 1.6273 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017377 | 0.017377 | 0.017377 | 0.0 | 1.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.04 Other | | 0.08463 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1270901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270901 -2.7627884 -2.7627884 0.17966726 -0.072917965 0.10596493 0.50595483 -2.7627884 0 1271000 -2.7627885 -2.7627885 0.00018382437 0.00050918294 0.0022803396 -0.0022380495 -2.7627885 0 1271100 -2.7627885 -2.7627885 -0.00010534301 -0.00064950994 -0.00023325533 0.00056673625 -2.7627885 0 1271200 -2.7627885 -2.7627885 7.5668101e-05 3.3175305e-05 0.00013661648 5.7212517e-05 -2.7627885 0 1271243 -2.7627885 -2.7627885 -9.9663569e-06 2.5314474e-07 -2.6129593e-05 -4.022623e-06 -2.7627885 0 Loop time of 1.30269 on 1 procs for 342 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76278835015 -2.76278847368 -2.76278847368 Force two-norm initial, final = 0.000747795 4.08264e-08 Force max component initial, final = 0.000702026 3.62559e-08 Final line search alpha, max atom move = 0.5 1.8128e-08 Iterations, force evaluations = 342 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 1.88 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.04795 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271243 -2.7629724 -2.7629724 -0.71250663 0.35879343 -0.39946891 -2.0968444 -2.7629724 0 1271300 -2.7629746 -2.7629746 -0.16475919 -0.23188742 -0.25453002 -0.0078601411 -2.7629746 0 1271400 -2.7629746 -2.7629746 -0.0010395478 -0.0018823887 -0.0011810097 -5.5245159e-05 -2.7629746 0 1271500 -2.7629746 -2.7629746 -0.00017204557 -0.00036061944 -0.00016723299 1.1715711e-05 -2.7629746 0 1271538 -2.7629746 -2.7629746 -6.4874667e-07 -2.8695879e-06 -6.8662913e-07 1.609977e-06 -2.7629746 0 Loop time of 1.02524 on 1 procs for 295 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76297241673 -2.76297459244 -2.76297459244 Force two-norm initial, final = 0.0031015 4.71464e-09 Force max component initial, final = 0.00290947 3.98143e-09 Final line search alpha, max atom move = 1 3.98143e-09 Iterations, force evaluations = 295 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96387 | 0.96387 | 0.96387 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 1.97 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.04 Other | | 0.04067 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271538 -2.7633795 -2.7633795 -1.5640687 0.77401607 -0.87248203 -4.5937402 -2.7633795 0 1271600 -2.76339 -2.76339 0.15823187 -0.065431717 0.15912259 0.38100475 -2.76339 0 1271700 -2.7633901 -2.7633901 0.002218013 0.0011208481 -0.0046033397 0.010136531 -2.7633901 0 1271789 -2.7633901 -2.7633901 -1.2450669e-05 -1.7536842e-05 -2.91952e-05 9.3800357e-06 -2.7633901 0 Loop time of 0.947211 on 1 procs for 251 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76337948963 -2.76339012358 -2.76339012358 Force two-norm initial, final = 0.00679146 8.46866e-08 Force max component initial, final = 0.00637367 4.05031e-08 Final line search alpha, max atom move = 1 4.05031e-08 Iterations, force evaluations = 251 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90069 | 0.90069 | 0.90069 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020678 | 0.020678 | 0.020678 | 0.0 | 2.18 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.05 Other | | 0.02532 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271789 -2.7640088 -2.7640088 -2.5483951 0.94317186 -1.5827895 -7.0055676 -2.7640088 0 1271800 -2.7640292 -2.7640292 1.79572 1.9469724 1.3518724 2.0883152 -2.7640292 0 1271900 -2.764034 -2.764034 -0.01664703 -0.039761912 0.036313831 -0.046493011 -2.764034 0 1272000 -2.764034 -2.764034 0.00045022281 -0.040442194 0.010974281 0.030818581 -2.764034 0 1272100 -2.764034 -2.764034 4.1042117e-05 -4.6598782e-05 0.00026889164 -9.9166509e-05 -2.764034 0 1272144 -2.764034 -2.764034 -1.132245e-07 -3.8047062e-06 1.4663001e-06 1.9987326e-06 -2.764034 0 Loop time of 1.42961 on 1 procs for 355 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76400878232 -2.76403400238 -2.76403400238 Force two-norm initial, final = 0.0103795 1.54077e-07 Force max component initial, final = 0.00971885 2.63853e-08 Final line search alpha, max atom move = 0.5 1.31927e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3695 | 1.3695 | 1.3695 | 0.0 | 95.80 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Comm | 0.011475 | 0.011475 | 0.011475 | 0.0 | 0.80 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.04712 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1272144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272144 -2.7648527 -2.7648527 -2.5726089 2.3061464 -1.5378151 -8.4861581 -2.7648527 0 1272200 -2.7648907 -2.7648907 -0.62349413 -0.8009606 0.084399277 -1.1539211 -2.7648907 0 1272300 -2.7648932 -2.7648932 -0.040898391 -0.029300058 -0.014207898 -0.079187218 -2.7648932 0 1272400 -2.7648932 -2.7648932 0.008270513 0.019251505 0.0097110634 -0.0041510296 -2.7648932 0 1272500 -2.7648932 -2.7648932 -0.0020333427 -0.0020783006 -0.0019918794 -0.0020298481 -2.7648932 0 1272593 -2.7648932 -2.7648932 9.3671496e-06 4.8264363e-05 3.528554e-05 -5.5448454e-05 -2.7648932 0 Loop time of 1.57271 on 1 procs for 449 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76485272896 -2.76489321537 -2.76489321537 Force two-norm initial, final = 0.0128145 1.49142e-07 Force max component initial, final = 0.0117706 7.69117e-08 Final line search alpha, max atom move = 0.5 3.84559e-08 Iterations, force evaluations = 449 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4957 | 1.4957 | 1.4957 | 0.0 | 95.11 Neigh | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.13 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.05927 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272593 -2.7658922 -2.7658922 -3.0125904 2.4663466 -1.6998138 -9.804304 -2.7658922 0 1272600 -2.7659336 -2.7659336 0.52352776 -0.21833444 0.15991327 1.6290045 -2.7659336 0 1272700 -2.7659515 -2.7659515 0.048498048 0.010562415 0.090829772 0.044101957 -2.7659515 0 1272800 -2.7659517 -2.7659517 -0.001118188 0.067353355 -0.025636916 -0.045071004 -2.7659517 0 1272900 -2.7659517 -2.7659517 -0.0018733564 -0.0021942933 -0.0036507779 0.00022500205 -2.7659517 0 1273000 -2.7659517 -2.7659517 0.00020904786 0.00046340434 3.810263e-05 0.0001256366 -2.7659517 0 1273100 -2.7659517 -2.7659517 0.00031570721 0.00048349875 0.00013046987 0.00033315301 -2.7659517 0 1273156 -2.7659517 -2.7659517 -7.2440739e-06 -3.8556608e-06 -1.3905029e-05 -3.9715324e-06 -2.7659517 0 Loop time of 1.51396 on 1 procs for 563 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76589223497 -2.76595170066 -2.76595170066 Force two-norm initial, final = 0.0147536 2.40925e-08 Force max component initial, final = 0.0135958 1.92784e-08 Final line search alpha, max atom move = 1 1.92784e-08 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4264 | 1.4264 | 1.4264 | 0.0 | 94.22 Neigh | 0.014486 | 0.014486 | 0.014486 | 0.0 | 0.96 Comm | 0.01769 | 0.01769 | 0.01769 | 0.0 | 1.17 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Other | | 0.05443 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273156 -2.7670683 -2.7670683 -4.1083828 1.8199727 -2.2563066 -11.888815 -2.7670683 0 1273200 -2.7671414 -2.7671414 0.0079719499 0.33308268 -0.26726713 -0.041899708 -2.7671414 0 1273300 -2.7671451 -2.7671451 -0.09337639 -0.072406357 -0.18802277 -0.019700042 -2.7671451 0 1273400 -2.7671454 -2.7671454 -0.081662015 -0.061750626 -0.12336273 -0.059872687 -2.7671454 0 1273500 -2.7671454 -2.7671454 -0.010484868 -0.0057866862 -0.024328554 -0.001339364 -2.7671454 0 1273600 -2.7671455 -2.7671455 -0.0088188087 -0.016755678 -0.01423346 0.0045327118 -2.7671455 0 1273700 -2.7671455 -2.7671455 -0.00024657415 -0.00026962058 -0.00028477307 -0.00018532881 -2.7671455 0 1273800 -2.7671455 -2.7671455 -4.5516875e-05 1.6172076e-06 -1.3181659e-05 -0.00012498617 -2.7671455 0 1273845 -2.7671455 -2.7671455 1.4099833e-05 9.5124209e-06 7.7856257e-06 2.5001453e-05 -2.7671455 0 Loop time of 2.08348 on 1 procs for 689 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76706834643 -2.76714545418 -2.76714545418 Force two-norm initial, final = 0.0175463 3.90806e-08 Force max component initial, final = 0.0164822 3.46627e-08 Final line search alpha, max atom move = 1 3.46627e-08 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9837 | 1.9837 | 1.9837 | 0.0 | 95.21 Neigh | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.08 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 0.95 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.04 Other | | 0.07728 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273845 -2.7682914 -2.7682914 -4.1546699 2.6333768 -3.0850339 -12.012353 -2.7682914 0 1273900 -2.7683654 -2.7683654 -0.39738099 -1.404462 0.4522421 -0.23992304 -2.7683654 0 1274000 -2.768371 -2.768371 0.2683812 0.51036838 0.0046518683 0.29012334 -2.768371 0 1274100 -2.7683715 -2.7683715 -0.0076041188 0.0072282482 0.02733417 -0.057374775 -2.7683715 0 1274200 -2.7683715 -2.7683715 0.0080197169 0.0093154283 0.009698978 0.0050447443 -2.7683715 0 1274300 -2.7683715 -2.7683715 -0.021748724 -0.019370486 -0.011640646 -0.03423504 -2.7683715 0 1274400 -2.7683715 -2.7683715 -0.0011284918 -0.00089378873 -0.0011053662 -0.0013863204 -2.7683715 0 1274500 -2.7683715 -2.7683715 -6.988567e-05 -0.00011452761 -9.395998e-05 -1.169417e-06 -2.7683715 0 1274531 -2.7683715 -2.7683715 0.00052268086 0.0004846576 0.00039445148 0.0006889335 -2.7683715 0 Loop time of 1.58756 on 1 procs for 686 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76829142886 -2.7683715093 -2.7683715093 Force two-norm initial, final = 0.0181539 1.29016e-06 Force max component initial, final = 0.0166484 9.54876e-07 Final line search alpha, max atom move = 1 9.54876e-07 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 93.85 Neigh | 0.01749 | 0.01749 | 0.01749 | 0.0 | 1.10 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 1.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.05982 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274531 -2.7693928 -2.7693928 -3.8298158 2.4714326 -3.3114558 -10.649424 -2.7693928 0 1274600 -2.7694522 -2.7694522 -0.33967989 -1.0922444 -0.21585256 0.28905727 -2.7694522 0 1274700 -2.7694558 -2.7694558 0.060209624 0.0025634426 0.37867322 -0.20060779 -2.7694558 0 1274800 -2.7694564 -2.7694564 -0.011796519 -0.10607443 0.029698721 0.040986152 -2.7694564 0 1274900 -2.7694564 -2.7694564 -0.0011446809 0.0087704576 0.0093314991 -0.021536 -2.7694564 0 1275000 -2.7694564 -2.7694564 0.032843757 0.043142012 0.035936709 0.019452549 -2.7694564 0 1275100 -2.7694564 -2.7694564 0.0015287512 0.0013927897 0.0013776643 0.0018157994 -2.7694564 0 1275200 -2.7694564 -2.7694564 0.00061504562 0.00032499292 0.00046513201 0.0010550119 -2.7694564 0 1275300 -2.7694564 -2.7694564 0.00024789055 0.00059176322 -8.4197457e-05 0.00023610588 -2.7694564 0 1275400 -2.7694564 -2.7694564 0.00011856614 6.8515339e-05 0.00020946657 7.7716501e-05 -2.7694564 0 1275402 -2.7694564 -2.7694564 0.00012987856 0.00021288911 -4.2917262e-05 0.00021966384 -2.7694564 0 Loop time of 3.14499 on 1 procs for 871 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76939280539 -2.76945642226 -2.76945642226 Force two-norm initial, final = 0.0163449 4.48653e-07 Force max component initial, final = 0.0147549 3.04364e-07 Final line search alpha, max atom move = 1 3.04364e-07 Iterations, force evaluations = 871 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9289 | 2.9289 | 2.9289 | 0.0 | 93.13 Neigh | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.04 Comm | 0.059276 | 0.059276 | 0.059276 | 0.0 | 1.88 Output | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.55 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.05 Other | | 0.1367 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1275402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275402 -2.7701398 -2.7701398 -2.754778 3.0547642 -3.7805021 -7.5385959 -2.7701398 0 1275500 -2.7701701 -2.7701701 0.14160174 0.1939585 0.25719123 -0.026344518 -2.7701701 0 1275600 -2.7701701 -2.7701701 0.012802461 0.0097718944 0.036900168 -0.0082646789 -2.7701701 0 1275700 -2.7701701 -2.7701701 3.0989161e-05 -0.00011650809 0.0003376738 -0.00012819823 -2.7701701 0 1275737 -2.7701701 -2.7701701 -6.8316322e-05 -7.0746402e-05 -0.00020794159 7.3739026e-05 -2.7701701 0 Loop time of 1.59691 on 1 procs for 335 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77013976763 -2.77017013115 -2.77017013115 Force two-norm initial, final = 0.0127311 3.39674e-07 Force max component initial, final = 0.010442 2.8802e-07 Final line search alpha, max atom move = 1 2.8802e-07 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 95.73 Neigh | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.11 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 0.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.03 Other | | 0.05418 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275737 -2.7702705 -2.7702705 -0.29961864 3.2675888 -3.0172299 -1.1492147 -2.7702705 0 1275800 -2.7702719 -2.7702719 0.027248022 0.052821874 -0.0072480399 0.036170232 -2.7702719 0 1275900 -2.7702719 -2.7702719 8.9052629e-05 0.00015565774 3.7363996e-06 0.00010776375 -2.7702719 0 1275959 -2.7702719 -2.7702719 -3.807732e-05 2.4039926e-05 -2.3636718e-05 -0.00011463517 -2.7702719 0 Loop time of 0.705316 on 1 procs for 222 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77027050729 -2.77027189577 -2.77027189577 Force two-norm initial, final = 0.00637739 1.6818e-07 Force max component initial, final = 0.00452524 1.58759e-07 Final line search alpha, max atom move = 1 1.58759e-07 Iterations, force evaluations = 222 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67037 | 0.67037 | 0.67037 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088711 | 0.0088711 | 0.0088711 | 0.0 | 1.26 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.05 Other | | 0.02566 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275959 -2.769608 -2.769608 2.4168495 3.1755227 -2.5002447 6.5752704 -2.769608 0 1276000 -2.7696298 -2.7696298 0.017190408 -0.039488122 0.049032471 0.042026874 -2.7696298 0 1276100 -2.7696303 -2.7696303 -0.0028125913 0.00314606 -0.0081067952 -0.0034770389 -2.7696303 0 1276200 -2.7696303 -2.7696303 0.00050451698 -0.00045452944 0.00026923678 0.0016988436 -2.7696303 0 1276300 -2.7696303 -2.7696303 9.0369368e-05 0.00012402408 1.1018986e-05 0.00013606503 -2.7696303 0 1276316 -2.7696303 -2.7696303 1.6373266e-07 -2.8446255e-06 -2.7170568e-06 6.0528803e-06 -2.7696303 0 Loop time of 1.0988 on 1 procs for 357 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76960799598 -2.76963025624 -2.76963025624 Force two-norm initial, final = 0.0109907 1.18953e-08 Force max component initial, final = 0.00910581 8.38209e-09 Final line search alpha, max atom move = 0.5 4.19105e-09 Iterations, force evaluations = 357 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 93.42 Neigh | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.11 Comm | 0.013645 | 0.013645 | 0.013645 | 0.0 | 1.24 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.05653 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1276316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276316 -2.7682256 -2.7682256 4.9074685 2.0431979 -1.6214187 14.300626 -2.7682256 0 1276400 -2.7683213 -2.7683213 0.33279665 0.32943025 0.10569282 0.56326689 -2.7683213 0 1276500 -2.7683237 -2.7683237 -0.03192823 -0.064637409 -0.064280663 0.033133383 -2.7683237 0 1276600 -2.7683238 -2.7683238 -0.051289785 -0.054935504 -0.0097373919 -0.089196459 -2.7683238 0 1276700 -2.7683238 -2.7683238 0.01554433 0.021071087 0.019650086 0.0059118176 -2.7683238 0 1276800 -2.7683238 -2.7683238 -0.00098994354 -0.0049112167 -0.0042653772 0.0062067633 -2.7683238 0 1276900 -2.7683238 -2.7683238 -0.00016055397 -7.3646852e-05 -0.00012455364 -0.00028346143 -2.7683238 0 1276990 -2.7683238 -2.7683238 1.0676991e-05 2.6476786e-05 2.3215101e-05 -1.7660913e-05 -2.7683238 0 Loop time of 2.44251 on 1 procs for 674 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76822559947 -2.76832384772 -2.76832384772 Force two-norm initial, final = 0.0208858 6.00531e-08 Force max component initial, final = 0.0198073 3.66846e-08 Final line search alpha, max atom move = 1 3.66846e-08 Iterations, force evaluations = 674 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2676 | 2.2676 | 2.2676 | 0.0 | 92.84 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 0.62 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 1.03 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.05 Other | | 0.1331 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1276990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276990 -2.7663695 -2.7663695 7.0749369 1.5964095 -0.78028974 20.408691 -2.7663695 0 1277000 -2.7665223 -2.7665223 2.1149044 0.72579864 3.913699 1.7052154 -2.7665223 0 1277100 -2.7665584 -2.7665584 0.15857808 0.4071478 0.098819445 -0.030233008 -2.7665584 0 1277200 -2.7665585 -2.7665585 -0.0042584219 0.0050775776 -0.0047206301 -0.013132213 -2.7665585 0 1277274 -2.7665585 -2.7665585 0.00028348262 7.6386192e-05 0.00028595585 0.00048810582 -2.7665585 0 Loop time of 1.086 on 1 procs for 284 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76636951421 -2.76655849623 -2.76655849623 Force two-norm initial, final = 0.0294454 1.08475e-06 Force max component initial, final = 0.028276 6.76206e-07 Final line search alpha, max atom move = 1 6.76206e-07 Iterations, force evaluations = 284 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99681 | 0.99681 | 0.99681 | 0.0 | 91.79 Neigh | 0.0032468 | 0.0032468 | 0.0032468 | 0.0 | 0.30 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 1.21 Output | 0.014792 | 0.014792 | 0.014792 | 0.0 | 1.36 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.15 Other | | 0.05636 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1277274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277274 -2.7643417 -2.7643417 8.2481659 1.1311717 -0.15661607 23.769942 -2.7643417 0 1277300 -2.7645697 -2.7645697 0.55242147 1.8631834 -0.53056417 0.32464519 -2.7645697 0 1277400 -2.7645871 -2.7645871 0.21123143 0.15816692 0.28352582 0.19200155 -2.7645871 0 1277500 -2.7645875 -2.7645875 -0.0089066592 -0.044998198 -0.018284071 0.036562291 -2.7645875 0 1277600 -2.7645875 -2.7645875 -0.043676913 -0.0082232332 -0.056763991 -0.066043514 -2.7645875 0 1277700 -2.7645875 -2.7645875 -0.00054306965 -0.0039672198 0.00011667055 0.0022213403 -2.7645875 0 1277800 -2.7645875 -2.7645875 4.6404777e-05 3.1821293e-05 0.00031313266 -0.00020573963 -2.7645875 0 1277900 -2.7645875 -2.7645875 -4.9868931e-05 -9.4477262e-05 -0.00011228509 5.7155563e-05 -2.7645875 0 1277980 -2.7645875 -2.7645875 -2.6733075e-07 -1.7432621e-07 -4.1523324e-07 -2.1243281e-07 -2.7645875 0 Loop time of 3.07982 on 1 procs for 706 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7643417055 -2.76458750249 -2.76458750249 Force two-norm initial, final = 0.0341923 1.69953e-08 Force max component initial, final = 0.0329476 4.74392e-09 Final line search alpha, max atom move = 0.5 2.37196e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9074 | 2.9074 | 2.9074 | 0.0 | 94.40 Neigh | 0.0055659 | 0.0055659 | 0.0055659 | 0.0 | 0.18 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 1.16 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.03 Other | | 0.1298 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1277980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277980 -2.7623702 -2.7623702 8.3495997 0.075379128 0.45878301 24.514637 -2.7623702 0 1278000 -2.7625975 -2.7625975 0.5678885 0.91502035 0.78410542 0.0045397112 -2.7625975 0 1278100 -2.7626246 -2.7626246 0.11105924 0.31631347 0.019093884 -0.0022296424 -2.7626246 0 1278200 -2.7626249 -2.7626249 0.043355998 -0.014941968 0.10822741 0.036782557 -2.7626249 0 1278300 -2.7626249 -2.7626249 -0.069898213 -0.1186433 -0.022045743 -0.069005599 -2.7626249 0 1278400 -2.762625 -2.762625 -0.00013576218 -0.0033989161 -0.0065604636 0.0095520933 -2.762625 0 1278500 -2.762625 -2.762625 0.00033227618 4.354166e-05 5.8452735e-05 0.00089483415 -2.762625 0 1278600 -2.762625 -2.762625 1.0189586e-05 -8.6880613e-06 9.1671501e-06 3.0089669e-05 -2.762625 0 1278657 -2.762625 -2.762625 1.0692588e-07 -7.9784173e-08 6.357031e-08 3.369915e-07 -2.762625 0 Loop time of 2.19656 on 1 procs for 677 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76237017916 -2.76262495986 -2.76262495986 Force two-norm initial, final = 0.0352125 6.9403e-10 Force max component initial, final = 0.0339978 4.6733e-10 Final line search alpha, max atom move = 1 4.6733e-10 Iterations, force evaluations = 677 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0358 | 2.0358 | 2.0358 | 0.0 | 92.68 Neigh | 0.0043089 | 0.0043089 | 0.0043089 | 0.0 | 0.20 Comm | 0.041512 | 0.041512 | 0.041512 | 0.0 | 1.89 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0024176 | 0.0024176 | 0.0024176 | 0.0 | 0.11 Other | | 0.1124 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1278657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278657 -2.7605663 -2.7605663 7.8713235 -0.20558751 0.34983352 23.469724 -2.7605663 0 1278700 -2.7607889 -2.7607889 0.15733718 0.1087846 -0.69355619 1.0567831 -2.7607889 0 1278800 -2.7607964 -2.7607964 0.082274942 0.23452491 -0.055339452 0.067639373 -2.7607964 0 1278900 -2.7607967 -2.7607967 0.047601047 0.048313885 0.17757698 -0.083087721 -2.7607967 0 1279000 -2.7607968 -2.7607968 0.011567312 -0.02418403 -0.014131106 0.073017071 -2.7607968 0 1279100 -2.7607968 -2.7607968 0.018978684 0.018602972 0.013615358 0.024717722 -2.7607968 0 1279200 -2.7607968 -2.7607968 0.00024579191 7.5118006e-05 0.0001969886 0.00046526912 -2.7607968 0 1279274 -2.7607968 -2.7607968 1.2755136e-05 -2.5205094e-06 -2.4867416e-05 6.5653333e-05 -2.7607968 0 Loop time of 1.8291 on 1 procs for 617 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76056633217 -2.76079680586 -2.76079680586 Force two-norm initial, final = 0.0336941 9.8946e-08 Force max component initial, final = 0.0325668 9.10985e-08 Final line search alpha, max atom move = 1 9.10985e-08 Iterations, force evaluations = 617 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 94.14 Neigh | 0.0039303 | 0.0039303 | 0.0039303 | 0.0 | 0.21 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 0.93 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.08541 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1279274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279274 -2.7589873 -2.7589873 7.0619359 -1.1162587 0.59558162 21.706485 -2.7589873 0 1279300 -2.7591639 -2.7591639 1.2699966 -0.65740453 0.1906201 4.2767742 -2.7591639 0 1279400 -2.7591797 -2.7591797 -0.066501136 -0.16376072 -0.14914089 0.1133982 -2.7591797 0 1279500 -2.7591798 -2.7591798 -0.005512121 0.004880761 -0.0052072471 -0.016209877 -2.7591798 0 1279600 -2.7591798 -2.7591798 -0.00035040384 -0.0021239599 -0.00030738082 0.0013801292 -2.7591798 0 1279700 -2.7591798 -2.7591798 -3.2819247e-06 -3.779995e-05 -1.4926462e-05 4.2880638e-05 -2.7591798 0 1279800 -2.7591798 -2.7591798 -3.498197e-05 -4.8417547e-05 -2.8935273e-05 -2.759309e-05 -2.7591798 0 1279879 -2.7591798 -2.7591798 2.2922199e-12 1.8705473e-10 7.2699915e-10 -9.0717722e-10 -2.7591798 0 Loop time of 1.80326 on 1 procs for 605 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75898726062 -2.75917978662 -2.75917978662 Force two-norm initial, final = 0.0311622 2.59542e-12 Force max component initial, final = 0.0301365 1.25946e-12 Final line search alpha, max atom move = 1 1.25946e-12 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6519 | 1.6519 | 1.6519 | 0.0 | 91.61 Neigh | 0.0038702 | 0.0038702 | 0.0038702 | 0.0 | 0.21 Comm | 0.04701 | 0.04701 | 0.04701 | 0.0 | 2.61 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.05 Other | | 0.09948 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1279879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279879 -2.7576409 -2.7576409 5.9417037 -1.1406288 0.38586542 18.579874 -2.7576409 0 1279900 -2.7577689 -2.7577689 0.48800109 0.27605597 3.5181584 -2.3302111 -2.7577689 0 1280000 -2.7577847 -2.7577847 0.26714238 -0.45470937 0.038387478 1.217749 -2.7577847 0 1280100 -2.7577857 -2.7577857 -0.10091058 -0.058674312 -0.058136138 -0.18592128 -2.7577857 0 1280200 -2.7577857 -2.7577857 0.065657224 0.06393225 0.068384566 0.064654855 -2.7577857 0 1280300 -2.7577857 -2.7577857 0.0036537163 0.0041069601 0.002383191 0.0044709978 -2.7577857 0 1280400 -2.7577857 -2.7577857 1.7057223e-07 2.2963285e-07 1.1795908e-06 -8.9750693e-07 -2.7577857 0 1280500 -2.7577857 -2.7577857 -1.6218221e-06 -1.4665578e-06 -1.0103747e-06 -2.3885338e-06 -2.7577857 0 1280585 -2.7577857 -2.7577857 -4.6177468e-11 -3.4234224e-11 -4.49519e-11 -5.9346279e-11 -2.7577857 0 Loop time of 1.86764 on 1 procs for 706 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75764089894 -2.75778573819 -2.75778573819 Force two-norm initial, final = 0.0267041 2.31789e-12 Force max component initial, final = 0.0258088 5.00945e-13 Final line search alpha, max atom move = 0.5 2.50473e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7183 | 1.7183 | 1.7183 | 0.0 | 92.01 Neigh | 0.0028894 | 0.0028894 | 0.0028894 | 0.0 | 0.15 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 1.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.05 Other | | 0.1244 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1280585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280585 -2.7565134 -2.7565134 4.6206691 -1.446762 0.12433994 15.18443 -2.7565134 0 1280600 -2.7566002 -2.7566002 -1.1680843 -2.4975761 -2.7568673 1.7501906 -2.7566002 0 1280700 -2.7566162 -2.7566162 -0.33885432 -0.36244829 -0.46809621 -0.18601847 -2.7566162 0 1280800 -2.7566166 -2.7566166 0.050576303 0.11713729 0.016313206 0.018278419 -2.7566166 0 1280900 -2.7566167 -2.7566167 -0.027334182 -0.052427416 -0.028691504 -0.00088362784 -2.7566167 0 1281000 -2.7566167 -2.7566167 -0.026726657 0.028278739 -0.068167398 -0.040291311 -2.7566167 0 1281100 -2.7566167 -2.7566167 0.017037103 0.027010894 0.0065629907 0.017537424 -2.7566167 0 1281200 -2.7566167 -2.7566167 -0.0014931962 0.00094465795 -0.0041735586 -0.001250688 -2.7566167 0 1281300 -2.7566167 -2.7566167 4.923443e-05 0.0020759451 -5.635089e-05 -0.001871891 -2.7566167 0 1281400 -2.7566167 -2.7566167 1.2543569e-05 7.0196699e-06 4.7873271e-07 3.0132305e-05 -2.7566167 0 1281500 -2.7566167 -2.7566167 -5.1948271e-06 -6.0940023e-06 -4.7184121e-06 -4.7720668e-06 -2.7566167 0 1281516 -2.7566167 -2.7566167 1.8898817e-06 3.9980424e-06 2.2833087e-06 -6.1170597e-07 -2.7566167 0 Loop time of 2.5289 on 1 procs for 931 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75651337892 -2.75661668922 -2.75661668922 Force two-norm initial, final = 0.0219027 6.81711e-09 Force max component initial, final = 0.0211017 5.55847e-09 Final line search alpha, max atom move = 0.5 2.77924e-09 Iterations, force evaluations = 931 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3936 | 2.3936 | 2.3936 | 0.0 | 94.65 Neigh | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.10 Comm | 0.028601 | 0.028601 | 0.028601 | 0.0 | 1.13 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.05 Other | | 0.1027 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1281516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281516 -2.7556074 -2.7556074 3.6541109 -1.3372415 0.061567945 12.238006 -2.7556074 0 1281600 -2.7556735 -2.7556735 0.038650908 0.45548699 0.37498675 -0.71452101 -2.7556735 0 1281700 -2.755674 -2.755674 -0.0055004245 0.017426128 0.032343709 -0.066271111 -2.755674 0 1281800 -2.755674 -2.755674 -0.0068419727 -0.00071979213 -0.0080996109 -0.011706515 -2.755674 0 1281876 -2.755674 -2.755674 -7.5987884e-06 -8.2769729e-06 -1.094856e-05 -3.5708325e-06 -2.755674 0 Loop time of 0.921527 on 1 procs for 360 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75560735442 -2.7556740335 -2.7556740335 Force two-norm initial, final = 0.0176797 2.70224e-07 Force max component initial, final = 0.0170137 5.56075e-08 Final line search alpha, max atom move = 0.5 2.78038e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86119 | 0.86119 | 0.86119 | 0.0 | 93.45 Neigh | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.18 Comm | 0.023863 | 0.023863 | 0.023863 | 0.0 | 2.59 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.06 Other | | 0.03427 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281876 -2.7549052 -2.7549052 3.0904118 -0.86269186 0.222205 9.9117223 -2.7549052 0 1281900 -2.7549441 -2.7549441 -0.045317078 -0.16775328 -0.31002201 0.34182406 -2.7549441 0 1282000 -2.7549477 -2.7549477 0.094689229 0.14288401 0.05228315 0.088900522 -2.7549477 0 1282100 -2.7549478 -2.7549478 -0.013304362 -0.037278692 0.045315051 -0.047949446 -2.7549478 0 1282200 -2.7549478 -2.7549478 -0.0042474573 -0.0041877488 -0.0081965212 -0.00035810179 -2.7549478 0 1282234 -2.7549478 -2.7549478 -0.0005912292 -0.00069916754 -0.0019927952 0.00091827513 -2.7549478 0 Loop time of 0.892849 on 1 procs for 358 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75490524482 -2.75494776663 -2.75494776663 Force two-norm initial, final = 0.0142638 3.25032e-06 Force max component initial, final = 0.0137838 2.77193e-06 Final line search alpha, max atom move = 1 2.77193e-06 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83274 | 0.83274 | 0.83274 | 0.0 | 93.27 Neigh | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.22 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 1.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.06 Other | | 0.04622 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282234 -2.7544044 -2.7544044 2.2037246 -0.64690037 0.15501248 7.1030618 -2.7544044 0 1282300 -2.7544263 -2.7544263 0.083324241 -0.04513257 0.28268953 0.012415764 -2.7544263 0 1282400 -2.7544266 -2.7544266 0.0081575447 0.0080132522 0.016614592 -0.00015520996 -2.7544266 0 1282500 -2.7544266 -2.7544266 4.4141795e-05 -0.00057289315 -0.0004764044 0.0011817229 -2.7544266 0 1282600 -2.7544266 -2.7544266 3.6879028e-06 0.0007153186 -0.00090979425 0.00020553936 -2.7544266 0 1282605 -2.7544266 -2.7544266 6.2848057e-05 0.00011433245 -9.4528687e-06 8.3664586e-05 -2.7544266 0 Loop time of 0.966713 on 1 procs for 371 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75440441419 -2.75442657633 -2.75442657633 Force two-norm initial, final = 0.0102241 3.76871e-07 Force max component initial, final = 0.00988043 1.5907e-07 Final line search alpha, max atom move = 0.5 7.95348e-08 Iterations, force evaluations = 371 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90477 | 0.90477 | 0.90477 | 0.0 | 93.59 Neigh | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.10 Comm | 0.010793 | 0.010793 | 0.010793 | 0.0 | 1.12 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.04 Other | | 0.04969 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1282605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282605 -2.7540946 -2.7540946 1.3567008 -0.40555912 0.09188409 4.3837774 -2.7540946 0 1282700 -2.7541032 -2.7541032 0.080718019 -0.092943644 0.18154363 0.15355407 -2.7541032 0 1282800 -2.7541032 -2.7541032 0.0072809425 0.026415734 -0.011378148 0.0068052418 -2.7541032 0 1282900 -2.7541032 -2.7541032 -0.024784896 -0.025094142 -0.0223639 -0.026896646 -2.7541032 0 1283000 -2.7541032 -2.7541032 -0.00082734718 -0.0016251119 -0.0043541344 0.0034972048 -2.7541032 0 1283100 -2.7541032 -2.7541032 -1.302462e-05 0.0005349785 -0.00030674472 -0.00026730764 -2.7541032 0 1283200 -2.7541032 -2.7541032 8.9075992e-05 -0.00062879275 -0.00062984124 0.001525862 -2.7541032 0 1283300 -2.7541032 -2.7541032 -8.742197e-06 -5.7782266e-05 8.4089969e-05 -5.2534295e-05 -2.7541032 0 1283400 -2.7541032 -2.7541032 1.4525501e-05 6.553465e-06 3.1141963e-05 5.8810754e-06 -2.7541032 0 1283427 -2.7541032 -2.7541032 4.0873298e-06 2.059338e-05 -2.6470833e-06 -5.6843071e-06 -2.7541032 0 Loop time of 2.21152 on 1 procs for 822 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75409463798 -2.75410322422 -2.75410322422 Force two-norm initial, final = 0.00631029 3.02603e-08 Force max component initial, final = 0.00609902 2.86545e-08 Final line search alpha, max atom move = 1 2.86545e-08 Iterations, force evaluations = 822 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0939 | 2.0939 | 2.0939 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03955 | 0.03955 | 0.03955 | 0.0 | 1.79 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.07684 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283427 -2.7539714 -2.7539714 0.54202096 -0.15545525 0.028082237 1.7534359 -2.7539714 0 1283500 -2.7539728 -2.7539728 0.039199734 0.019418457 0.044055474 0.054125271 -2.7539728 0 1283600 -2.7539728 -2.7539728 0.018627398 0.0092735247 0.024397729 0.022210939 -2.7539728 0 1283700 -2.7539728 -2.7539728 0.0016694834 0.0011202024 0.0021615491 0.0017266988 -2.7539728 0 1283787 -2.7539728 -2.7539728 -2.0253233e-07 2.2170293e-07 -1.6488922e-06 8.1959223e-07 -2.7539728 0 Loop time of 1.5844 on 1 procs for 360 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75397142544 -2.75397282363 -2.75397282363 Force two-norm initial, final = 0.00252296 4.89026e-08 Force max component initial, final = 0.00243979 1.08641e-08 Final line search alpha, max atom move = 0.5 5.43205e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5081 | 1.5081 | 1.5081 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 2.73 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.03 Other | | 0.03254 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283787 -2.754033 -2.754033 -0.24656304 0.092849142 -0.034032712 -0.79850554 -2.754033 0 1283800 -2.7540332 -2.7540332 0.1367092 0.43323295 0.085465623 -0.10857099 -2.7540332 0 1283900 -2.7540333 -2.7540333 0.0028545234 0.033005585 -0.051236381 0.026794367 -2.7540333 0 1284000 -2.7540333 -2.7540333 0.0010072482 -0.0035230152 0.0027728327 0.0037719272 -2.7540333 0 1284100 -2.7540333 -2.7540333 2.7852152e-05 -7.835563e-05 0.00061745922 -0.00045554713 -2.7540333 0 1284200 -2.7540333 -2.7540333 1.9499069e-05 1.8432573e-05 4.0678538e-05 -6.1390436e-07 -2.7540333 0 1284300 -2.7540333 -2.7540333 7.8554237e-06 5.0283228e-06 9.1505835e-06 9.3873649e-06 -2.7540333 0 1284400 -2.7540333 -2.7540333 7.4789875e-07 3.0525342e-06 2.2523676e-07 -1.0340747e-06 -2.7540333 0 1284485 -2.7540333 -2.7540333 1.9294291e-07 1.4403446e-06 4.1849357e-07 -1.2800094e-06 -2.7540333 0 Loop time of 1.68497 on 1 procs for 698 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7540330071 -2.75403330121 -2.75403330121 Force two-norm initial, final = 0.00115259 3.37116e-09 Force max component initial, final = 0.00111112 2.00419e-09 Final line search alpha, max atom move = 1 2.00419e-09 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5696 | 1.5696 | 1.5696 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 1.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.09438 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284485 -2.7542805 -2.7542805 -1.0164966 0.32938809 -0.094367999 -3.2845099 -2.7542805 0 1284500 -2.7542849 -2.7542849 0.095541645 0.083004446 -0.013988739 0.21760923 -2.7542849 0 1284600 -2.7542855 -2.7542855 0.018019878 0.0089466379 0.028391411 0.016721585 -2.7542855 0 1284700 -2.7542855 -2.7542855 0.0045176379 0.0069489436 -0.00024896862 0.0068529388 -2.7542855 0 1284800 -2.7542856 -2.7542856 0.0057819102 0.012303899 -0.0020859152 0.007127747 -2.7542856 0 1284900 -2.7542856 -2.7542856 0.0021704778 0.001036335 0.0031262302 0.0023488681 -2.7542856 0 1284920 -2.7542856 -2.7542856 0.00015939746 -0.00017569603 0.00040141675 0.00025247168 -2.7542856 0 Loop time of 0.92786 on 1 procs for 435 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75428047142 -2.75428555279 -2.75428555279 Force two-norm initial, final = 0.00473166 8.3103e-07 Force max component initial, final = 0.00457029 5.58513e-07 Final line search alpha, max atom move = 1 5.58513e-07 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8804 | 0.8804 | 0.8804 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 1.20 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.04 Other | | 0.03579 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284920 -2.7547177 -2.7547177 -1.7744123 0.54459074 -0.15233986 -5.7154877 -2.7547177 0 1285000 -2.7547332 -2.7547332 -0.014119058 0.065692773 -0.066897297 -0.04115265 -2.7547332 0 1285100 -2.7547334 -2.7547334 -0.0028337849 0.001173373 -0.0098945443 0.00021981652 -2.7547334 0 1285200 -2.7547334 -2.7547334 -0.0014527432 -0.0056413111 -0.0017762075 0.003059289 -2.7547334 0 1285300 -2.7547334 -2.7547334 -7.1817353e-05 -1.0599084e-05 -9.4717123e-05 -0.00011013585 -2.7547334 0 1285400 -2.7547334 -2.7547334 1.3093668e-05 1.1399676e-05 -5.2587594e-06 3.3140087e-05 -2.7547334 0 1285500 -2.7547334 -2.7547334 2.7278909e-09 -1.8414574e-08 2.7377688e-08 -7.7944147e-10 -2.7547334 0 1285600 -2.7547334 -2.7547334 1.6288386e-11 7.775896e-11 -6.7590991e-12 -2.2134702e-11 -2.7547334 0 1285641 -2.7547334 -2.7547334 -8.9836536e-11 -2.7039435e-11 -1.5567385e-10 -8.6796329e-11 -2.7547334 0 Loop time of 2.02021 on 1 procs for 721 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75471767782 -2.75473337098 -2.75473337098 Force two-norm initial, final = 0.00822994 2.54689e-13 Force max component initial, final = 0.00795219 2.16564e-13 Final line search alpha, max atom move = 1 2.16564e-13 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9026 | 1.9026 | 1.9026 | 0.0 | 94.18 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.04 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 1.06 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.09425 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1285641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285641 -2.7553509 -2.7553509 -2.526001 0.72915859 -0.20846014 -8.0987014 -2.7553509 0 1285700 -2.7553822 -2.7553822 0.12138088 0.25628482 0.053504475 0.054353338 -2.7553822 0 1285800 -2.7553831 -2.7553831 0.0035811199 0.040927847 -0.046616987 0.0164325 -2.7553831 0 1285900 -2.7553831 -2.7553831 -0.01658122 -0.023284854 -0.023389242 -0.0030695654 -2.7553831 0 1286000 -2.7553831 -2.7553831 3.1962536e-05 0.00016268736 -0.00013305391 6.6254158e-05 -2.7553831 0 1286093 -2.7553831 -2.7553831 -0.00019208722 -0.00011990164 -0.0002399195 -0.00021644051 -2.7553831 0 Loop time of 0.932932 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7553509469 -2.75538310944 -2.75538310944 Force two-norm initial, final = 0.0116569 4.91939e-07 Force max component initial, final = 0.0112662 3.33687e-07 Final line search alpha, max atom move = 1 3.33687e-07 Iterations, force evaluations = 452 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87976 | 0.87976 | 0.87976 | 0.0 | 94.30 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Comm | 0.012643 | 0.012643 | 0.012643 | 0.0 | 1.36 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.06 Other | | 0.03908 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1286093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286093 -2.7561884 -2.7561884 -3.2734605 0.87120727 -0.26006811 -10.431521 -2.7561884 0 1286100 -2.7562252 -2.7562252 0.82612686 1.3457416 0.26343641 0.86920261 -2.7562252 0 1286200 -2.7562413 -2.7562413 -0.263794 0.041570876 -0.2217529 -0.61119999 -2.7562413 0 1286300 -2.7562425 -2.7562425 -0.15494899 -0.11517847 -0.24663368 -0.10303481 -2.7562425 0 1286400 -2.7562428 -2.7562428 -0.032231327 -0.020257779 0.051385394 -0.1278216 -2.7562428 0 1286500 -2.7562429 -2.7562429 -0.009724502 -0.014164094 -0.01328686 -0.0017225513 -2.7562429 0 1286600 -2.7562429 -2.7562429 -0.0018055303 -0.0076217124 -0.0053364726 0.007541594 -2.7562429 0 1286699 -2.7562429 -2.7562429 6.9084363e-06 1.177612e-05 8.6910679e-06 2.5812116e-07 -2.7562429 0 Loop time of 1.60439 on 1 procs for 606 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75618842604 -2.7562429239 -2.7562429239 Force two-norm initial, final = 0.015008 2.33037e-08 Force max component initial, final = 0.0145081 1.63728e-08 Final line search alpha, max atom move = 1 1.63728e-08 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4941 | 1.4941 | 1.4941 | 0.0 | 93.12 Neigh | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.06 Comm | 0.048934 | 0.048934 | 0.048934 | 0.0 | 3.05 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.07 Other | | 0.05912 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286699 -2.7572469 -2.7572469 -3.6713576 1.4069601 -0.23512964 -12.185903 -2.7572469 0 1286700 -2.7572504 -2.7572504 1.8548045 2.9071987 2.3046911 0.35252373 -2.7572504 0 1286800 -2.7573257 -2.7573257 0.11771879 -0.072641987 0.18411981 0.24167855 -2.7573257 0 1286900 -2.7573259 -2.7573259 0.02122009 0.012621286 0.054858055 -0.0038190714 -2.7573259 0 1287000 -2.757326 -2.757326 0.0025621728 0.0012439183 0.0014407162 0.0050018839 -2.757326 0 1287100 -2.757326 -2.757326 -4.5413361e-05 0.00021932593 0.00019229071 -0.00054785671 -2.757326 0 1287200 -2.757326 -2.757326 -7.4382336e-05 -0.00010873528 -5.9506414e-05 -5.4905309e-05 -2.757326 0 1287259 -2.757326 -2.757326 -2.7956257e-07 -4.0312517e-07 -4.5576711e-07 2.0204558e-08 -2.757326 0 Loop time of 1.8753 on 1 procs for 560 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75724686132 -2.75732595202 -2.75732595202 Force two-norm initial, final = 0.0176169 1.11302e-09 Force max component initial, final = 0.016943 6.335e-10 Final line search alpha, max atom move = 1 6.335e-10 Iterations, force evaluations = 560 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7715 | 1.7715 | 1.7715 | 0.0 | 94.47 Neigh | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.07 Comm | 0.017334 | 0.017334 | 0.017334 | 0.0 | 0.92 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.07 Other | | 0.08371 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287259 -2.7585226 -2.7585226 -4.7430409 0.95224725 -0.33670709 -14.844663 -2.7585226 0 1287300 -2.7586339 -2.7586339 0.25926749 0.20107791 0.33413339 0.24259118 -2.7586339 0 1287400 -2.758638 -2.758638 0.00027823026 -0.0096528773 -1.5223402e-05 0.010502791 -2.758638 0 1287500 -2.758638 -2.758638 -0.00018731722 -0.00020084909 9.1552811e-05 -0.00045265539 -2.758638 0 1287600 -2.758638 -2.758638 0.00011201646 1.1879509e-05 0.00014726302 0.00017690685 -2.758638 0 1287611 -2.758638 -2.758638 3.9210099e-05 3.7917029e-05 3.8982069e-05 4.07312e-05 -2.758638 0 Loop time of 1.08993 on 1 procs for 352 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75852260209 -2.75863802928 -2.75863802928 Force two-norm initial, final = 0.0213328 1.55254e-07 Force max component initial, final = 0.0206327 5.66131e-08 Final line search alpha, max atom move = 0.5 2.83065e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99283 | 0.99283 | 0.99283 | 0.0 | 91.09 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.07 Comm | 0.010896 | 0.010896 | 0.010896 | 0.0 | 1.00 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.08478 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1287611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287611 -2.7600225 -2.7600225 -5.248561 1.2114538 -0.22985175 -16.727285 -2.7600225 0 1287700 -2.7601648 -2.7601648 -0.0071224663 -0.78251396 0.58009937 0.1810472 -2.7601648 0 1287800 -2.7601716 -2.7601716 0.14961902 0.30187047 -0.025183348 0.17216993 -2.7601716 0 1287900 -2.7601724 -2.7601724 -0.031764104 -0.10326072 -0.063862801 0.071831211 -2.7601724 0 1288000 -2.7601725 -2.7601725 0.0032031889 -0.012595258 -0.012597103 0.034801927 -2.7601725 0 1288100 -2.7601726 -2.7601726 0.012627742 0.0066244929 0.0060527592 0.025205975 -2.7601726 0 1288200 -2.7601726 -2.7601726 2.6423546e-05 4.075661e-05 4.3113008e-05 -4.5989798e-06 -2.7601726 0 1288290 -2.7601726 -2.7601726 -3.6414095e-06 -4.4293127e-06 -4.3570868e-06 -2.137829e-06 -2.7601726 0 Loop time of 1.48603 on 1 procs for 679 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76002245503 -2.76017255647 -2.76017255647 Force two-norm initial, final = 0.0240537 1.07614e-08 Force max component initial, final = 0.0232394 6.15029e-09 Final line search alpha, max atom move = 1 6.15029e-09 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3931 | 1.3931 | 1.3931 | 0.0 | 93.75 Neigh | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.11 Comm | 0.018067 | 0.018067 | 0.018067 | 0.0 | 1.22 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.07248 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288290 -2.7617494 -2.7617494 -6.047923 0.62125426 -0.31110624 -18.453917 -2.7617494 0 1288300 -2.7618999 -2.7618999 -0.78693012 -1.1539681 -0.6050899 -0.60173231 -2.7618999 0 1288400 -2.7619335 -2.7619335 0.26317576 -0.010922767 0.69300517 0.10744487 -2.7619335 0 1288500 -2.761936 -2.761936 0.038290712 -0.18414294 -0.0059576512 0.30497273 -2.761936 0 1288600 -2.7619362 -2.7619362 -0.056370389 -0.034167409 -0.099784611 -0.035159146 -2.7619362 0 1288700 -2.7619362 -2.7619362 0.02621807 -0.0060045572 0.004403353 0.080255414 -2.7619362 0 1288800 -2.7619362 -2.7619362 -0.017768297 -0.012571099 -0.028945259 -0.011788533 -2.7619362 0 1288900 -2.7619362 -2.7619362 0.00051941254 -0.00028004299 0.0037389357 -0.0019006551 -2.7619362 0 1289000 -2.7619362 -2.7619362 -0.00021628237 -0.00052772966 -0.00017672914 5.5611682e-05 -2.7619362 0 1289100 -2.7619362 -2.7619362 -1.4184149e-05 -1.1166136e-05 -3.1657173e-05 2.708621e-07 -2.7619362 0 1289101 -2.7619362 -2.7619362 -1.4184149e-05 -1.1166136e-05 -3.1657173e-05 2.708621e-07 -2.7619362 0 Loop time of 1.88822 on 1 procs for 811 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7617493633 -2.76193624388 -2.76193624388 Force two-norm initial, final = 0.0264922 5.2887e-08 Force max component initial, final = 0.0256262 4.39393e-08 Final line search alpha, max atom move = 0.5 2.19697e-08 Iterations, force evaluations = 811 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7796 | 1.7796 | 1.7796 | 0.0 | 94.25 Neigh | 0.0039136 | 0.0039136 | 0.0039136 | 0.0 | 0.21 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 1.25 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.06 Other | | 0.07973 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289101 -2.7636648 -2.7636648 -6.3318238 0.3067642 -0.18650236 -19.115733 -2.7636648 0 1289200 -2.7638722 -2.7638722 -1.0193422 -0.74989535 -1.3536636 -0.95446755 -2.7638722 0 1289300 -2.7638788 -2.7638788 -0.21675666 -0.38631762 -0.29570323 0.031750882 -2.7638788 0 1289400 -2.7638793 -2.7638793 -0.01061377 0.037742842 -0.10992354 0.040339384 -2.7638793 0 1289500 -2.7638794 -2.7638794 0.037921246 0.071559096 -0.02404064 0.066245283 -2.7638794 0 1289600 -2.7638794 -2.7638794 0.0028837128 0.0076939283 0.0027616366 -0.0018044266 -2.7638794 0 1289700 -2.7638794 -2.7638794 0.0046024019 0.0055720805 0.0070022797 0.0012328455 -2.7638794 0 1289800 -2.7638794 -2.7638794 0.0002919174 0.00060982212 0.00072273432 -0.00045680424 -2.7638794 0 1289900 -2.7638794 -2.7638794 -0.00013531672 -0.00021941155 -0.00010969494 -7.6843671e-05 -2.7638794 0 1289937 -2.7638794 -2.7638794 3.2935014e-05 0.00033860146 -2.8023422e-05 -0.00021177299 -2.7638794 0 Loop time of 2.00518 on 1 procs for 836 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76366479804 -2.7638794158 -2.7638794158 Force two-norm initial, final = 0.0274729 5.56752e-07 Force max component initial, final = 0.0265307 4.69635e-07 Final line search alpha, max atom move = 1 4.69635e-07 Iterations, force evaluations = 836 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8866 | 1.8866 | 1.8866 | 0.0 | 94.09 Neigh | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.11 Comm | 0.040578 | 0.040578 | 0.040578 | 0.0 | 2.02 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.06 Other | | 0.07442 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289937 -2.7656821 -2.7656821 -6.8356586 -0.76208642 -0.023126196 -19.721763 -2.7656821 0 1290000 -2.7658976 -2.7658976 -0.18106921 1.386456 -0.90473609 -1.0249276 -2.7658976 0 1290100 -2.7659016 -2.7659016 -0.30724103 -0.12962069 -0.22364149 -0.56846092 -2.7659016 0 1290200 -2.7659019 -2.7659019 0.080191404 0.077523176 0.14698697 0.016064068 -2.7659019 0 1290300 -2.7659019 -2.7659019 -0.010111146 -0.013269667 -0.0073135315 -0.0097502404 -2.7659019 0 1290400 -2.7659019 -2.7659019 -0.0017094357 -0.00082740609 0.00076824926 -0.0050691503 -2.7659019 0 1290500 -2.7659019 -2.7659019 -7.5393374e-06 -1.3725211e-05 -1.8800324e-05 9.9075224e-06 -2.7659019 0 1290503 -2.7659019 -2.7659019 -0.00017882839 -0.0001868261 -0.00012540563 -0.00022425344 -2.7659019 0 Loop time of 1.73052 on 1 procs for 566 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76568208744 -2.76590194404 -2.76590194404 Force two-norm initial, final = 0.028333 4.41202e-07 Force max component initial, final = 0.0273563 3.11083e-07 Final line search alpha, max atom move = 1 3.11083e-07 Iterations, force evaluations = 566 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.611 | 1.611 | 1.611 | 0.0 | 93.09 Neigh | 0.0019858 | 0.0019858 | 0.0019858 | 0.0 | 0.11 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 1.03 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.05 Other | | 0.09886 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290503 -2.76762 -2.76762 -6.266684 -1.0497708 0.42192717 -18.172208 -2.76762 0 1290600 -2.7678053 -2.7678053 -0.11580461 -1.2118815 -0.18309199 1.0475596 -2.7678053 0 1290700 -2.7678082 -2.7678082 -0.12040916 -0.17425107 -0.052360739 -0.13461567 -2.7678082 0 1290800 -2.7678083 -2.7678083 0.022829218 0.033448714 0.085675634 -0.050636693 -2.7678083 0 1290900 -2.7678083 -2.7678083 0.023645654 0.070298771 -9.3338504e-05 0.00073153016 -2.7678083 0 1291000 -2.7678083 -2.7678083 -0.029376051 -0.052722324 -0.0018970254 -0.033508804 -2.7678083 0 1291100 -2.7678083 -2.7678083 -0.0018162487 -0.0066860652 -0.0061669371 0.007404256 -2.7678083 0 1291200 -2.7678083 -2.7678083 0.00094443566 0.0011853685 0.00065479578 0.00099314273 -2.7678083 0 1291300 -2.7678083 -2.7678083 -4.0137274e-05 0.00012731196 -9.3993093e-05 -0.00015373069 -2.7678083 0 1291400 -2.7678083 -2.7678083 -5.0330139e-06 -2.5917946e-05 2.167424e-07 1.0602162e-05 -2.7678083 0 1291500 -2.7678083 -2.7678083 4.2685273e-06 5.5945555e-06 3.6464419e-06 3.5645845e-06 -2.7678083 0 1291561 -2.7678083 -2.7678083 -5.6444142e-09 8.1729383e-09 -2.2337914e-08 -2.7682672e-09 -2.7678083 0 Loop time of 2.56096 on 1 procs for 1058 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76762000964 -2.76780834957 -2.76780834957 Force two-norm initial, final = 0.0261494 1.02532e-09 Force max component initial, final = 0.0251931 2.59376e-10 Final line search alpha, max atom move = 0.5 1.29688e-10 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4274 | 2.4274 | 2.4274 | 0.0 | 94.78 Neigh | 0.0021727 | 0.0021727 | 0.0021727 | 0.0 | 0.08 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 1.26 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.06 Other | | 0.09745 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291561 -2.7692312 -2.7692312 -4.9613268 -1.4606814 1.1167442 -14.540043 -2.7692312 0 1291600 -2.7693465 -2.7693465 0.1741383 0.44639231 -0.062898501 0.1389211 -2.7693465 0 1291700 -2.7693511 -2.7693511 0.044282423 0.13404995 -0.079070509 0.077867829 -2.7693511 0 1291800 -2.7693512 -2.7693512 -0.00026172918 0.0029040369 -0.00093845853 -0.0027507659 -2.7693512 0 1291900 -2.7693512 -2.7693512 9.3307642e-05 9.2125898e-05 -4.8921172e-05 0.0002367182 -2.7693512 0 1291946 -2.7693512 -2.7693512 5.9268952e-06 1.2984109e-05 3.3996344e-06 1.3969421e-06 -2.7693512 0 Loop time of 0.978101 on 1 procs for 385 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76923115482 -2.7693511665 -2.7693511665 Force two-norm initial, final = 0.0210511 1.21936e-07 Force max component initial, final = 0.020148 2.36903e-08 Final line search alpha, max atom move = 0.5 1.18451e-08 Iterations, force evaluations = 385 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89174 | 0.89174 | 0.89174 | 0.0 | 91.17 Neigh | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Comm | 0.010135 | 0.010135 | 0.010135 | 0.0 | 1.04 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.04 Other | | 0.07474 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291946 -2.7702356 -2.7702356 -3.1855879 -2.6431261 1.8868062 -8.8004438 -2.7702356 0 1292000 -2.7702766 -2.7702766 -0.31349855 -1.0379819 -0.21853231 0.3160186 -2.7702766 0 1292100 -2.7702789 -2.7702789 0.13590297 0.1700506 0.064890548 0.17276775 -2.7702789 0 1292200 -2.770279 -2.770279 0.042086692 0.039496768 0.044772751 0.041990556 -2.770279 0 1292300 -2.770279 -2.770279 0.00026570134 0.00024216605 0.00038030028 0.00017463769 -2.770279 0 1292400 -2.7702791 -2.7702791 -0.015447708 -0.0212828 -0.02080075 -0.0042595752 -2.7702791 0 1292500 -2.7702791 -2.7702791 -0.00041010251 -0.00074039683 -0.00071113108 0.00022122038 -2.7702791 0 1292600 -2.7702791 -2.7702791 -0.0003823528 -0.000567822 -0.00056267365 -1.6562749e-05 -2.7702791 0 1292697 -2.7702791 -2.7702791 3.9271849e-05 7.0328808e-05 -2.9555599e-05 7.7042337e-05 -2.7702791 0 Loop time of 2.01557 on 1 procs for 751 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77023562786 -2.77027905941 -2.77027905941 Force two-norm initial, final = 0.0134292 1.5191e-07 Force max component initial, final = 0.0121903 1.06725e-07 Final line search alpha, max atom move = 1 1.06725e-07 Iterations, force evaluations = 751 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9239 | 1.9239 | 1.9239 | 0.0 | 95.45 Neigh | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.04 Comm | 0.02145 | 0.02145 | 0.02145 | 0.0 | 1.06 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.06834 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1292697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292697 -2.7704547 -2.7704547 -0.66424737 -3.2244971 2.791235 -1.55948 -2.7704547 0 1292700 -2.7704554 -2.7704554 -0.0041821156 0.64553437 0.30367035 -0.96175106 -2.7704554 0 1292800 -2.7704565 -2.7704565 0.0059027377 0.0056101957 0.0064027254 0.0056952919 -2.7704565 0 1292900 -2.7704565 -2.7704565 -4.0687372e-05 3.7118151e-05 0.00031554448 -0.00047472475 -2.7704565 0 1292987 -2.7704565 -2.7704565 -1.0289835e-06 -1.4009404e-06 -2.0933943e-06 4.0738421e-07 -2.7704565 0 Loop time of 0.780098 on 1 procs for 290 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77045467888 -2.77045649906 -2.77045649906 Force two-norm initial, final = 0.00631719 5.08242e-09 Force max component initial, final = 0.00446542 2.8985e-09 Final line search alpha, max atom move = 0.5 1.44925e-09 Iterations, force evaluations = 290 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73025 | 0.73025 | 0.73025 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078959 | 0.0078959 | 0.0078959 | 0.0 | 1.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.04 Other | | 0.04159 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1292987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292987 -2.7699265 -2.7699265 1.8355807 -3.47629 3.4855711 5.4974609 -2.7699265 0 1293000 -2.76994 -2.76994 0.4180657 0.63451641 0.77539232 -0.15571162 -2.76994 0 1293100 -2.7699431 -2.7699431 0.028009776 -0.067059533 0.23922488 -0.088136022 -2.7699431 0 1293200 -2.7699431 -2.7699431 -0.00030317343 0.0073595056 -0.0058263752 -0.0024426506 -2.7699431 0 1293300 -2.7699431 -2.7699431 0.00019876493 -0.00069897149 -0.00046606567 0.001761332 -2.7699431 0 1293340 -2.7699431 -2.7699431 1.6928211e-05 0.00013639845 -3.5003293e-05 -5.0610521e-05 -2.7699431 0 Loop time of 0.878616 on 1 procs for 353 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76992645704 -2.76994314942 -2.76994314942 Force two-norm initial, final = 0.0104411 3.44802e-07 Force max component initial, final = 0.00761279 1.88948e-07 Final line search alpha, max atom move = 0.5 9.4474e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83402 | 0.83402 | 0.83402 | 0.0 | 94.92 Neigh | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 1.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.06 Other | | 0.03256 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293340 -2.7689041 -2.7689041 3.6602877 -3.4067232 3.7736508 10.613936 -2.7689041 0 1293400 -2.7689586 -2.7689586 -0.067633204 -0.20937019 -0.088524161 0.094994743 -2.7689586 0 1293500 -2.76896 -2.76896 0.043682997 0.075162029 0.066311246 -0.010424282 -2.76896 0 1293600 -2.7689601 -2.7689601 5.6657116e-06 -0.0026788895 -0.0066070516 0.0093029383 -2.7689601 0 1293700 -2.7689601 -2.7689601 0.00047116239 0.0016148446 -0.00017944412 -2.1913366e-05 -2.7689601 0 1293800 -2.7689601 -2.7689601 2.5145118e-05 -5.4483306e-05 0.00013800225 -8.0835907e-06 -2.7689601 0 1293900 -2.7689601 -2.7689601 -2.291177e-05 -2.2278156e-05 -2.4079925e-05 -2.2377229e-05 -2.7689601 0 1294000 -2.7689601 -2.7689601 5.5005675e-08 1.1474064e-07 -1.5011437e-07 2.0039075e-07 -2.7689601 0 1294045 -2.7689601 -2.7689601 -1.5109941e-10 3.566576e-09 -5.3640299e-10 -3.4834713e-09 -2.7689601 0 Loop time of 1.96125 on 1 procs for 705 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76890413518 -2.76896005357 -2.76896005357 Force two-norm initial, final = 0.0168105 8.34506e-12 Force max component initial, final = 0.0147002 4.94174e-12 Final line search alpha, max atom move = 0.5 2.47087e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8539 | 1.8539 | 1.8539 | 0.0 | 94.53 Neigh | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.10 Comm | 0.021908 | 0.021908 | 0.021908 | 0.0 | 1.12 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.08237 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294045 -2.7699697 -2.7699697 -3.8307132 -1.1678756 -0.056605114 -10.267659 -2.7699697 0 1294100 -2.7700275 -2.7700275 -0.19954629 -0.028458633 -0.17140095 -0.39877929 -2.7700275 0 1294200 -2.7700289 -2.7700289 -0.04905035 0.051030009 -0.063146067 -0.13503499 -2.7700289 0 1294300 -2.7700289 -2.7700289 -0.0098179035 -0.0079390829 -0.0053921854 -0.016122442 -2.7700289 0 1294400 -2.7700289 -2.7700289 -2.5274437e-06 -3.1111592e-06 -1.36287e-06 -3.1083018e-06 -2.7700289 0 Loop time of 0.930641 on 1 procs for 355 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76996969462 -2.7700289032 -2.7700289032 Force two-norm initial, final = 0.0148499 1.10995e-07 Force max component initial, final = 0.014224 2.32142e-08 Final line search alpha, max atom move = 0.5 1.16071e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88281 | 0.88281 | 0.88281 | 0.0 | 94.86 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Comm | 0.011552 | 0.011552 | 0.011552 | 0.0 | 1.24 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.03483 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294400 -2.7688549 -2.7688549 4.3550522 -3.12836 4.2121127 11.981404 -2.7688549 0 1294500 -2.76893 -2.76893 -0.34648286 -0.1360919 -0.45758903 -0.44576765 -2.76893 0 1294600 -2.7689306 -2.7689306 -0.037196458 0.015110621 -0.055586299 -0.071113697 -2.7689306 0 1294700 -2.7689306 -2.7689306 -0.016641898 0.055978032 -0.046150407 -0.059753319 -2.7689306 0 1294800 -2.7689306 -2.7689306 0.001300813 0.003456796 0.00099338981 -0.00054774692 -2.7689306 0 1294900 -2.7689306 -2.7689306 0.00036170102 0.00050363738 0.0003383791 0.00024308658 -2.7689306 0 1295000 -2.7689306 -2.7689306 1.3820714e-05 1.4046107e-05 7.3039524e-06 2.0112081e-05 -2.7689306 0 1295100 -2.7689306 -2.7689306 8.1105673e-06 6.7365474e-06 6.4510117e-06 1.1144143e-05 -2.7689306 0 1295190 -2.7689306 -2.7689306 -8.5601338e-06 5.7062701e-07 -1.6625643e-05 -9.6253848e-06 -2.7689306 0 Loop time of 1.97808 on 1 procs for 790 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76885488433 -2.76893061512 -2.76893061512 Force two-norm initial, final = 0.0187004 2.82226e-08 Force max component initial, final = 0.0165932 2.30295e-08 Final line search alpha, max atom move = 1 2.30295e-08 Iterations, force evaluations = 790 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8456 | 1.8456 | 1.8456 | 0.0 | 93.30 Neigh | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.13 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 1.21 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Other | | 0.1048 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295190 -2.7676684 -2.7676684 4.5357641 -3.1172314 3.8244063 12.900117 -2.7676684 0 1295200 -2.7677318 -2.7677318 1.001773 0.063239883 4.0528338 -1.1107547 -2.7677318 0 1295300 -2.7677474 -2.7677474 -0.053719188 -0.11638693 -0.058852509 0.014081873 -2.7677474 0 1295400 -2.7677475 -2.7677475 -0.0030754297 -0.026563351 -0.012915981 0.030253043 -2.7677475 0 1295500 -2.7677475 -2.7677475 0.0048415031 0.0020943445 -0.0024123522 0.014842517 -2.7677475 0 1295600 -2.7677475 -2.7677475 -0.00011497142 -5.2938493e-05 -0.00031294937 2.0973585e-05 -2.7677475 0 1295700 -2.7677475 -2.7677475 -0.00010467663 2.3077423e-05 -5.033891e-05 -0.00028676841 -2.7677475 0 1295719 -2.7677475 -2.7677475 4.1131573e-05 1.4436078e-06 0.0001260384 -4.0872909e-06 -2.7677475 0 Loop time of 1.57888 on 1 procs for 529 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7676683883 -2.76774751482 -2.76774751482 Force two-norm initial, final = 0.0197653 1.79951e-07 Force max component initial, final = 0.0178709 1.7464e-07 Final line search alpha, max atom move = 1 1.7464e-07 Iterations, force evaluations = 529 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 92.92 Neigh | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.12 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 1.10 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.06 Other | | 0.09161 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295719 -2.7665554 -2.7665554 4.3181012 -2.597147 3.2766237 12.274827 -2.7665554 0 1295800 -2.7666248 -2.7666248 0.057282849 0.37169366 -0.29262576 0.09278064 -2.7666248 0 1295900 -2.766626 -2.766626 0.080819855 0.065799346 0.17332894 0.003331276 -2.766626 0 1296000 -2.7666261 -2.7666261 -0.025049012 0.0041048985 -0.057390006 -0.021861929 -2.7666261 0 1296100 -2.7666261 -2.7666261 0.024448358 -0.014383246 0.009717437 0.078010884 -2.7666261 0 1296200 -2.7666261 -2.7666261 6.4646013e-05 -0.0003692054 0.00078512223 -0.00022197879 -2.7666261 0 1296231 -2.7666261 -2.7666261 4.6749579e-05 0.000229577 -0.00019807261 0.00010874435 -2.7666261 0 Loop time of 1.45138 on 1 procs for 512 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7665553611 -2.76662611247 -2.76662611247 Force two-norm initial, final = 0.0185674 4.69631e-07 Force max component initial, final = 0.0170096 3.18255e-07 Final line search alpha, max atom move = 0.5 1.59128e-07 Iterations, force evaluations = 512 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3749 | 1.3749 | 1.3749 | 0.0 | 94.73 Neigh | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 0.13 Comm | 0.015461 | 0.015461 | 0.015461 | 0.0 | 1.07 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.05 Other | | 0.05824 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296231 -2.7656043 -2.7656043 3.5494888 -2.3699088 2.4799118 10.538463 -2.7656043 0 1296300 -2.7656548 -2.7656548 0.17672678 -0.46530889 0.76530094 0.23018829 -2.7656548 0 1296400 -2.7656563 -2.7656563 -0.04232344 -0.014513713 -0.079732041 -0.032724568 -2.7656563 0 1296500 -2.7656563 -2.7656563 0.0048678882 -0.0022142064 0.019487076 -0.0026692049 -2.7656563 0 1296600 -2.7656563 -2.7656563 -0.00023446119 0.0004828635 -0.0017279658 0.0005417187 -2.7656563 0 1296700 -2.7656563 -2.7656563 -0.00012471121 -7.709681e-05 -0.00019464045 -0.00010239638 -2.7656563 0 1296770 -2.7656563 -2.7656563 6.2328893e-07 5.0349767e-07 2.6027706e-06 -1.2364015e-06 -2.7656563 0 Loop time of 1.33906 on 1 procs for 539 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 = -2.76560429371 -2.7656563 -2.7656563 Force two-norm initial, final = 0.0158686 4.64349e-09 Force max component initial, final = 0.0146076 3.60849e-09 Final line search alpha, max atom move = 1 3.60849e-09 Iterations, force evaluations = 539 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2719 | 1.2719 | 1.2719 | 0.0 | 94.98 Neigh | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.12 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 1.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.04896 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296770 -2.7648571 -2.7648571 2.9326363 -1.5498674 1.9922448 8.3555315 -2.7648571 0 1296800 -2.7648884 -2.7648884 0.12834586 -0.22200706 0.18973832 0.41730633 -2.7648884 0 1296900 -2.7648897 -2.7648897 -0.17712312 -0.23184264 -0.095278043 -0.20424867 -2.7648897 0 1297000 -2.7648899 -2.7648899 0.029357173 0.022534876 0.070499125 -0.0049624831 -2.7648899 0 1297100 -2.7648899 -2.7648899 0.0020301871 -0.0083735026 -0.010580271 0.025044335 -2.7648899 0 1297200 -2.7648899 -2.7648899 -0.00052060894 0.002061025 -0.00025321605 -0.0033696357 -2.7648899 0 1297300 -2.7648899 -2.7648899 7.5463239e-05 0.00020936758 7.3168588e-05 -5.6146448e-05 -2.7648899 0 1297400 -2.7648899 -2.7648899 1.756755e-06 3.0134493e-06 2.2435435e-06 1.3272369e-08 -2.7648899 0 1297498 -2.7648899 -2.7648899 -1.5889192e-08 -3.7641149e-08 -1.8193173e-09 -8.2071091e-09 -2.7648899 0 Loop time of 2.17176 on 1 procs for 728 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76485710419 -2.76488987678 -2.76488987678 Force two-norm initial, final = 0.0124995 5.83387e-11 Force max component initial, final = 0.0115846 5.22007e-11 Final line search alpha, max atom move = 1 5.22007e-11 Iterations, force evaluations = 728 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 94.49 Neigh | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.09 Comm | 0.022468 | 0.022468 | 0.022468 | 0.0 | 1.03 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.05 Other | | 0.0941 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297498 -2.7643325 -2.7643325 2.0438085 -0.8767804 1.1877641 5.8204418 -2.7643325 0 1297500 -2.7643335 -2.7643335 0.19147702 0.87646546 0.53163048 -0.83366489 -2.7643335 0 1297600 -2.7643483 -2.7643483 0.16917036 -0.094414889 0.14920647 0.45271949 -2.7643483 0 1297700 -2.7643485 -2.7643485 -0.013532912 -0.025464685 -0.0020717313 -0.013062321 -2.7643485 0 1297800 -2.7643485 -2.7643485 -0.0059106716 -0.016484925 0.011608445 -0.012855535 -2.7643485 0 1297900 -2.7643485 -2.7643485 -0.0030601304 -0.0051304909 -0.0023586616 -0.0016912387 -2.7643485 0 1298000 -2.7643485 -2.7643485 6.3754185e-05 2.3794678e-07 6.9325661e-05 0.00012169895 -2.7643485 0 1298100 -2.7643485 -2.7643485 -7.060479e-07 2.9787446e-06 -6.937561e-07 -4.4031322e-06 -2.7643485 0 1298139 -2.7643485 -2.7643485 -8.2132454e-08 -5.4858845e-08 -2.2937707e-07 3.7838555e-08 -2.7643485 0 Loop time of 2.39948 on 1 procs for 641 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76433251807 -2.76434851703 -2.76434851703 Force two-norm initial, final = 0.00860318 3.63422e-10 Force max component initial, final = 0.00807141 3.18128e-10 Final line search alpha, max atom move = 1 3.18128e-10 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.248 | 2.248 | 2.248 | 0.0 | 93.69 Neigh | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.05 Comm | 0.029903 | 0.029903 | 0.029903 | 0.0 | 1.25 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.04 Other | | 0.1193 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298139 -2.7640408 -2.7640408 1.4719072 -0.19885243 0.94071635 3.6738577 -2.7640408 0 1298200 -2.7640462 -2.7640462 0.3614502 0.55002946 0.27190753 0.26241362 -2.7640462 0 1298300 -2.7640464 -2.7640464 0.019561992 -0.022102281 0.024624942 0.056163316 -2.7640464 0 1298400 -2.7640464 -2.7640464 0.00022643343 0.0041074992 -0.0016460505 -0.0017821485 -2.7640464 0 1298500 -2.7640464 -2.7640464 0.0013843534 0.0027767875 0.0015127535 -0.00013648065 -2.7640464 0 1298558 -2.7640464 -2.7640464 -2.0802359e-05 -1.6869811e-05 -2.4234826e-05 -2.130244e-05 -2.7640464 0 Loop time of 0.949225 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76404079713 -2.76404643431 -2.76404643431 Force two-norm initial, final = 0.00540578 5.31889e-08 Force max component initial, final = 0.0050954 3.36153e-08 Final line search alpha, max atom move = 0.5 1.68076e-08 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.896 | 0.896 | 0.896 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012834 | 0.012834 | 0.012834 | 0.0 | 1.35 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.03968 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1298558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298558 -2.7639969 -2.7639969 -0.18185738 -0.30938619 -0.21475927 -0.021426691 -2.7639969 0 1298600 -2.7639969 -2.7639969 -0.0021654974 -0.0035434192 -0.00073135209 -0.0022217207 -2.7639969 0 1298671 -2.7639969 -2.7639969 0.00015320053 0.00030125308 -2.4745312e-05 0.00018309382 -2.7639969 0 Loop time of 0.423453 on 1 procs for 113 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76399689478 -2.76399693424 -2.76399693424 Force two-norm initial, final = 0.000540592 5.19341e-07 Force max component initial, final = 0.000429143 4.1786e-07 Final line search alpha, max atom move = 1 4.1786e-07 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40768 | 0.40768 | 0.40768 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.04 Other | | 0.01165 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298671 -2.764183 -2.764183 -0.72613983 0.39040783 -0.45344242 -2.1153849 -2.764183 0 1298700 -2.7641851 -2.7641851 0.081629783 -0.10411873 0.15031534 0.19869274 -2.7641851 0 1298800 -2.7641852 -2.7641852 0.0015738061 0.003931396 0.0013220595 -0.00053203704 -2.7641852 0 1298900 -2.7641852 -2.7641852 0.0001590974 0.00036497849 -3.9244265e-05 0.00015155797 -2.7641852 0 1299000 -2.7641852 -2.7641852 2.6372396e-05 2.3842503e-05 3.9248564e-05 1.6026121e-05 -2.7641852 0 1299024 -2.7641852 -2.7641852 4.4330094e-07 -1.3854295e-06 3.682193e-06 -9.6686064e-07 -2.7641852 0 Loop time of 0.984955 on 1 procs for 353 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76418300174 -2.76418523964 -2.76418523964 Force two-norm initial, final = 0.00314944 6.9409e-09 Force max component initial, final = 0.00293417 5.10719e-09 Final line search alpha, max atom move = 0.5 2.55359e-09 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91282 | 0.91282 | 0.91282 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010947 | 0.010947 | 0.010947 | 0.0 | 1.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.06054 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299024 -2.7645982 -2.7645982 -1.5894885 0.67908701 -0.85303587 -4.5945167 -2.7645982 0 1299100 -2.7646089 -2.7646089 -0.11100962 -0.13277091 -0.10968475 -0.090573206 -2.7646089 0 1299200 -2.764609 -2.764609 0.0029696577 -0.0015950578 0.005412312 0.0050917188 -2.764609 0 1299300 -2.764609 -2.764609 0.00019948584 0.00044232664 -0.00023490071 0.0003910316 -2.764609 0 1299377 -2.764609 -2.764609 2.5939715e-06 -7.0446233e-06 1.0364756e-05 4.4617815e-06 -2.764609 0 Loop time of 0.75642 on 1 procs for 353 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76459822 -2.76460896708 -2.76460896708 Force two-norm initial, final = 0.00676991 2.66654e-08 Force max component initial, final = 0.00637254 1.43742e-08 Final line search alpha, max atom move = 0.5 7.18708e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71667 | 0.71667 | 0.71667 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095749 | 0.0095749 | 0.0095749 | 0.0 | 1.27 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.02971 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1299377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299377 -2.7652406 -2.7652406 -2.4007748 1.2807493 -1.5831644 -6.8999092 -2.7652406 0 1299400 -2.7652625 -2.7652625 -1.0621637 -1.6666544 0.039440328 -1.5592772 -2.7652625 0 1299500 -2.7652653 -2.7652653 -0.015244078 -0.00039428539 -0.049235418 0.003897471 -2.7652653 0 1299600 -2.7652654 -2.7652654 0.006567424 0.0225059 0.034888947 -0.037692575 -2.7652654 0 1299700 -2.7652654 -2.7652654 -4.557818e-07 -0.00019964976 3.5980853e-05 0.00016230156 -2.7652654 0 1299741 -2.7652654 -2.7652654 4.2387816e-08 1.7535863e-05 -5.0554698e-06 -1.235323e-05 -2.7652654 0 Loop time of 1.18384 on 1 procs for 364 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.765240607 -2.76526535281 -2.76526535281 Force two-norm initial, final = 0.0103056 3.64046e-08 Force max component initial, final = 0.00956896 2.43138e-08 Final line search alpha, max atom move = 0.5 1.21569e-08 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 96.06 Neigh | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.07 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 0.93 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.04 Other | | 0.03434 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1299741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299741 -2.7660928 -2.7660928 -2.5826502 2.4525683 -1.8315296 -8.3689893 -2.7660928 0 1299800 -2.7661299 -2.7661299 0.094339695 -0.21565801 0.20248746 0.29618963 -2.7661299 0 1299900 -2.766132 -2.766132 0.10959753 -0.17985998 0.10349738 0.40515521 -2.766132 0 1300000 -2.7661322 -2.7661322 -0.00010957928 -0.014135374 -0.011616735 0.025423372 -2.7661322 0 1300100 -2.7661322 -2.7661322 -0.0050660125 0.0036315068 -0.027544604 0.0087150597 -2.7661322 0 1300200 -2.7661322 -2.7661322 -0.0029674639 0.00033822444 -0.0047493022 -0.0044913139 -2.7661322 0 1300300 -2.7661322 -2.7661322 -0.00047677895 -0.00037271256 -0.00045681718 -0.0006008071 -2.7661322 0 1300400 -2.7661322 -2.7661322 -0.00013201406 -0.00028041902 0.00033667026 -0.00045229341 -2.7661322 0 1300500 -2.7661322 -2.7661322 -2.7566365e-06 2.6252827e-05 6.6748186e-05 -0.00010127092 -2.7661322 0 1300586 -2.7661322 -2.7661322 -9.0339608e-06 -9.2298289e-06 -9.7056405e-06 -8.1664129e-06 -2.7661322 0 Loop time of 2.2683 on 1 procs for 845 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76609280495 -2.76613220568 -2.76613220568 Force two-norm initial, final = 0.012785 2.22649e-08 Force max component initial, final = 0.0116042 1.34554e-08 Final line search alpha, max atom move = 1 1.34554e-08 Iterations, force evaluations = 845 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1371 | 2.1371 | 2.1371 | 0.0 | 94.21 Neigh | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.10 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 1.70 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.05 Other | | 0.08924 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300586 -2.7671227 -2.7671227 -3.6743768 2.1305911 -2.658108 -10.495614 -2.7671227 0 1300600 -2.7671715 -2.7671715 0.23013741 -0.079452448 0.16119606 0.60866861 -2.7671715 0 1300700 -2.7671807 -2.7671807 -0.037326935 0.022014975 -0.51780927 0.38381349 -2.7671807 0 1300800 -2.7671822 -2.7671822 -0.035013863 -0.11416503 -0.016546134 0.025669578 -2.7671822 0 1300900 -2.7671824 -2.7671824 -0.053377703 -0.043793272 -0.071548082 -0.044791755 -2.7671824 0 1301000 -2.7671824 -2.7671824 -0.00031458111 -0.0001032369 0.003135626 -0.0039761324 -2.7671824 0 1301100 -2.7671824 -2.7671824 6.3724047e-05 6.1998344e-05 9.6298638e-05 3.287516e-05 -2.7671824 0 1301200 -2.7671824 -2.7671824 6.308475e-07 4.0348208e-07 -1.1434655e-06 2.6325259e-06 -2.7671824 0 1301292 -2.7671824 -2.7671824 -4.2358054e-10 -4.9647181e-10 -3.1729198e-10 -4.5697783e-10 -2.7671824 0 Loop time of 2.06796 on 1 procs for 706 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76712269032 -2.76718241705 -2.76718241705 Force two-norm initial, final = 0.0158024 1.95572e-11 Force max component initial, final = 0.0145501 5.04799e-12 Final line search alpha, max atom move = 0.5 2.524e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9197 | 1.9197 | 1.9197 | 0.0 | 92.83 Neigh | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.09 Comm | 0.042984 | 0.042984 | 0.042984 | 0.0 | 2.08 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.020682 | 0.020682 | 0.020682 | 0.0 | 1.00 Other | | 0.08256 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301292 -2.76827 -2.76827 -4.3370876 1.9810493 -3.1437743 -11.848538 -2.76827 0 1301300 -2.7683204 -2.7683204 0.51954892 1.0106884 0.94941784 -0.40145943 -2.7683204 0 1301400 -2.7683433 -2.7683433 -0.31766721 -0.14463543 -0.96720672 0.15884053 -2.7683433 0 1301500 -2.7683443 -2.7683443 0.046009314 0.023518636 0.16118239 -0.046673079 -2.7683443 0 1301600 -2.7683443 -2.7683443 -0.021672356 -0.00073602094 -0.081363623 0.017082576 -2.7683443 0 1301700 -2.7683443 -2.7683443 0.0087370494 0.0067759126 0.018062905 0.00137233 -2.7683443 0 1301800 -2.7683443 -2.7683443 0.0031328221 0.0042924507 0.0067271262 -0.0016211107 -2.7683443 0 1301900 -2.7683443 -2.7683443 0.00025950829 0.0014745902 0.0052756414 -0.0059717067 -2.7683443 0 1302000 -2.7683443 -2.7683443 -0.0063025894 -0.0062407761 -0.0062920705 -0.0063749215 -2.7683443 0 1302100 -2.7683443 -2.7683443 0.0018434252 -0.0014835979 0.0058478112 0.0011660621 -2.7683443 0 1302200 -2.7683443 -2.7683443 -0.0015572566 -0.001404418 -0.0021868038 -0.0010805479 -2.7683443 0 1302239 -2.7683443 -2.7683443 -5.5853824e-05 -0.00056464648 0.00086990835 -0.00047282335 -2.7683443 0 Loop time of 2.3981 on 1 procs for 947 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76826998097 -2.76834432676 -2.76834432676 Force two-norm initial, final = 0.0177551 1.65947e-06 Force max component initial, final = 0.0164212 1.20533e-06 Final line search alpha, max atom move = 1 1.20533e-06 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2608 | 2.2608 | 2.2608 | 0.0 | 94.27 Neigh | 0.002368 | 0.002368 | 0.002368 | 0.0 | 0.10 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 1.17 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.04 Other | | 0.1056 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1302239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302239 -2.7694155 -2.7694155 -3.8779171 3.0001028 -3.5480942 -11.08576 -2.7694155 0 1302300 -2.7694795 -2.7694795 -0.25562509 -0.32202043 0.37519233 -0.82004715 -2.7694795 0 1302400 -2.7694837 -2.7694837 0.26305928 0.56281582 0.031209559 0.19515246 -2.7694837 0 1302500 -2.7694842 -2.7694842 -0.090748055 -0.11985389 -0.14745316 -0.004937113 -2.7694842 0 1302600 -2.7694843 -2.7694843 -0.05208523 -0.060269616 -0.038771662 -0.057214411 -2.7694843 0 1302700 -2.7694843 -2.7694843 -0.0051288362 0.027988242 -0.029493328 -0.013881422 -2.7694843 0 1302800 -2.7694843 -2.7694843 0.016080545 0.021276265 0.010771568 0.016193803 -2.7694843 0 1302900 -2.7694843 -2.7694843 0.00066615111 -0.0023543682 0.0035883934 0.00076442805 -2.7694843 0 1303000 -2.7694843 -2.7694843 -0.0002171593 -0.00041290141 -0.00017047125 -6.8105231e-05 -2.7694843 0 1303008 -2.7694843 -2.7694843 -2.1446264e-05 -8.6350636e-05 -0.00016332007 0.00018533191 -2.7694843 0 Loop time of 2.11422 on 1 procs for 769 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7694154531 -2.769484296 -2.769484296 Force two-norm initial, final = 0.0171879 4.11882e-07 Force max component initial, final = 0.0153592 2.56792e-07 Final line search alpha, max atom move = 1 2.56792e-07 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9962 | 1.9962 | 1.9962 | 0.0 | 94.42 Neigh | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.09 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 1.17 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.05 Other | | 0.08993 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303008 -2.7703689 -2.7703689 -3.3295517 2.9225267 -3.7879354 -9.1232465 -2.7703689 0 1303100 -2.7704179 -2.7704179 -0.31710611 -0.33897151 -0.10444265 -0.50790416 -2.7704179 0 1303200 -2.7704181 -2.7704181 -0.0037963438 -0.00083615849 -0.013494786 0.002941913 -2.7704181 0 1303300 -2.7704181 -2.7704181 0.013116972 0.0038917514 0.017048839 0.018410326 -2.7704181 0 1303400 -2.7704181 -2.7704181 -3.8186825e-05 0.00023824596 7.4662377e-05 -0.00042746881 -2.7704181 0 1303500 -2.7704181 -2.7704181 -5.3655325e-05 5.8467849e-05 1.5190358e-06 -0.00022095286 -2.7704181 0 1303566 -2.7704181 -2.7704181 -0.00023055901 -0.00033838962 -0.00012919852 -0.0002240889 -2.7704181 0 Loop time of 1.49738 on 1 procs for 558 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77036889851 -2.77041810969 -2.77041810969 Force two-norm initial, final = 0.0146992 5.9212e-07 Force max component initial, final = 0.0126367 4.68503e-07 Final line search alpha, max atom move = 1 4.68503e-07 Iterations, force evaluations = 558 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3827 | 1.3827 | 1.3827 | 0.0 | 92.34 Neigh | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.13 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 2.01 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.04 Other | | 0.08178 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303566 -2.770889 -2.770889 -1.2654999 3.8567586 -3.3246459 -4.3286125 -2.770889 0 1303600 -2.7709 -2.7709 0.2111252 0.34139588 0.24559352 0.04638621 -2.7709 0 1303700 -2.770901 -2.770901 0.15521992 0.20768649 0.24903212 0.0089411616 -2.770901 0 1303800 -2.7709013 -2.7709013 0.082021304 0.12599175 0.063840109 0.05623205 -2.7709013 0 1303900 -2.7709013 -2.7709013 0.023979916 0.028948488 0.0060360087 0.036955253 -2.7709013 0 1304000 -2.7709014 -2.7709014 -0.0038466307 -0.0026336207 -0.0026566534 -0.0062496179 -2.7709014 0 1304100 -2.7709014 -2.7709014 0.0014510481 0.0020166739 0.0015427276 0.00079374293 -2.7709014 0 1304200 -2.7709014 -2.7709014 -0.00024450023 -0.00036317321 -0.0003017921 -6.8535397e-05 -2.7709014 0 1304272 -2.7709014 -2.7709014 6.513034e-08 -8.0827901e-07 9.0985361e-07 9.3816423e-08 -2.7709014 0 Loop time of 2.28052 on 1 procs for 706 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77088900434 -2.77090135153 -2.77090135153 Force two-norm initial, final = 0.00943254 4.20344e-09 Force max component initial, final = 0.00599413 1.26002e-09 Final line search alpha, max atom move = 0.5 6.30011e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1458 | 2.1458 | 2.1458 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051587 | 0.051587 | 0.051587 | 0.0 | 2.26 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.04 Other | | 0.08203 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304272 -2.7707018 -2.7707018 0.76766543 3.8158951 -3.3704712 1.8575724 -2.7707018 0 1304300 -2.7707043 -2.7707043 -0.058787404 -0.084811444 -0.11811599 0.026565221 -2.7707043 0 1304400 -2.7707044 -2.7707044 0.030544184 0.0060867888 -0.025797218 0.11134298 -2.7707044 0 1304500 -2.7707044 -2.7707044 0.012567477 0.013610262 0.014358444 0.0097337237 -2.7707044 0 1304600 -2.7707044 -2.7707044 -1.4709916e-05 0.0019493423 0.0044190031 -0.0064124752 -2.7707044 0 1304700 -2.7707044 -2.7707044 0.00039700445 -0.00024961012 0.001773535 -0.00033291153 -2.7707044 0 1304800 -2.7707044 -2.7707044 -4.3397682e-06 -5.0638228e-05 5.2928632e-05 -1.5309709e-05 -2.7707044 0 1304900 -2.7707044 -2.7707044 2.0560681e-05 -2.269421e-05 6.2321845e-05 2.2054407e-05 -2.7707044 0 1304978 -2.7707044 -2.7707044 8.0482603e-10 4.4914955e-10 -2.9375976e-09 4.9029261e-09 -2.7707044 0 Loop time of 1.6855 on 1 procs for 706 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77070182934 -2.77070440343 -2.77070440343 Force two-norm initial, final = 0.00753919 6.25483e-10 Force max component initial, final = 0.00528368 1.41799e-10 Final line search alpha, max atom move = 0.5 7.08996e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5751 | 1.5751 | 1.5751 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 1.28 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.06 Other | | 0.08775 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304978 -2.7697018 -2.7697018 3.6066057 3.677732 -2.7622279 9.904313 -2.7697018 0 1305000 -2.7697465 -2.7697465 -0.19537273 -0.22892772 0.019163958 -0.37635444 -2.7697465 0 1305100 -2.7697511 -2.7697511 0.031970886 -0.10213512 0.0047121177 0.19333566 -2.7697511 0 1305200 -2.7697515 -2.7697515 -0.011827155 0.062167457 -0.070226083 -0.027422838 -2.7697515 0 1305300 -2.7697516 -2.7697516 0.0060657744 -0.021685951 0.047252244 -0.0073689702 -2.7697516 0 1305400 -2.7697516 -2.7697516 -0.011423808 -0.012926311 -0.012916411 -0.0084287025 -2.7697516 0 1305500 -2.7697516 -2.7697516 0.010803161 0.017334711 0.017966236 -0.002891466 -2.7697516 0 1305600 -2.7697516 -2.7697516 -0.00010975278 -0.00024386641 -0.00025714189 0.00017174997 -2.7697516 0 1305644 -2.7697516 -2.7697516 -4.5985901e-05 -1.4084565e-05 4.2637242e-06 -0.00012813686 -2.7697516 0 Loop time of 2.35812 on 1 procs for 666 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76970181664 -2.76975157562 -2.76975157562 Force two-norm initial, final = 0.0156072 2.05284e-07 Force max component initial, final = 0.0137147 1.77425e-07 Final line search alpha, max atom move = 1 1.77425e-07 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2036 | 2.2036 | 2.2036 | 0.0 | 93.45 Neigh | 0.00196 | 0.00196 | 0.00196 | 0.0 | 0.08 Comm | 0.051057 | 0.051057 | 0.051057 | 0.0 | 2.17 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.1004 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305644 -2.7680513 -2.7680513 5.7804256 2.3622785 -1.8784699 16.857468 -2.7680513 0 1305700 -2.768182 -2.768182 -0.32668544 -1.1727288 0.39106843 -0.19839595 -2.768182 0 1305800 -2.7681881 -2.7681881 -0.18260262 0.21838833 -0.16496197 -0.60123421 -2.7681881 0 1305900 -2.7681892 -2.7681892 -0.05345348 -0.091477237 -0.077315708 0.0084325049 -2.7681892 0 1306000 -2.7681892 -2.7681892 -0.04718948 -0.054124359 -0.038311094 -0.049132985 -2.7681892 0 1306100 -2.7681892 -2.7681892 -0.04024515 -0.06659243 -0.0079838211 -0.046159199 -2.7681892 0 1306200 -2.7681892 -2.7681892 0.001016887 -0.0094675629 0.0066079256 0.0059102982 -2.7681892 0 1306300 -2.7681892 -2.7681892 0.0088030396 0.0078201418 0.011602806 0.0069861708 -2.7681892 0 1306400 -2.7681892 -2.7681892 0.0023048774 0.002138156 0.0041856955 0.00059078082 -2.7681892 0 1306480 -2.7681892 -2.7681892 0.00045367251 0.00045328697 0.00031993409 0.00058779646 -2.7681892 0 Loop time of 2.00306 on 1 procs for 836 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 = -2.76805134923 -2.76818922805 -2.76818922805 Force two-norm initial, final = 0.0246439 1.17037e-06 Force max component initial, final = 0.0233485 8.1405e-07 Final line search alpha, max atom move = 1 8.1405e-07 Iterations, force evaluations = 836 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8888 | 1.8888 | 1.8888 | 0.0 | 94.30 Neigh | 0.0025337 | 0.0025337 | 0.0025337 | 0.0 | 0.13 Comm | 0.027143 | 0.027143 | 0.027143 | 0.0 | 1.36 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.07 Other | | 0.08306 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1306480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306480 -2.7660186 -2.7660186 7.6812153 1.4459062 -1.0157708 22.61351 -2.7660186 0 1306500 -2.766225 -2.766225 -0.24974221 -0.36317473 -0.37125446 -0.014797452 -2.766225 0 1306600 -2.7662469 -2.7662469 -0.0078102506 0.017145997 -0.10370081 0.063124063 -2.7662469 0 1306700 -2.766247 -2.766247 0.0017702778 -0.00083005523 -0.0014807045 0.007621593 -2.766247 0 1306800 -2.766247 -2.766247 -2.6942957e-05 3.9084738e-05 4.29241e-05 -0.00016283771 -2.766247 0 1306860 -2.766247 -2.766247 2.4417795e-05 3.3937344e-05 2.1705244e-05 1.7610798e-05 -2.766247 0 Loop time of 1.09572 on 1 procs for 380 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76601861157 -2.76624697269 -2.76624697269 Force two-norm initial, final = 0.0326025 7.61422e-08 Force max component initial, final = 0.0313321 4.70494e-08 Final line search alpha, max atom move = 0.5 2.35247e-08 Iterations, force evaluations = 380 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 95.11 Neigh | 0.0045428 | 0.0045428 | 0.0045428 | 0.0 | 0.41 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 1.09 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.05 Other | | 0.03652 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306860 -2.7638993 -2.7638993 8.9195274 1.4616225 -0.022497585 25.319457 -2.7638993 0 1306900 -2.764161 -2.764161 -0.70965261 -2.6540525 -0.099287922 0.62438256 -2.764161 0 1307000 -2.7641736 -2.7641736 -0.15687042 0.22354932 -0.32511109 -0.36904949 -2.7641736 0 1307100 -2.7641746 -2.7641746 0.017985648 -0.013924258 -0.1056535 0.1735347 -2.7641746 0 1307200 -2.7641747 -2.7641747 0.010534359 -0.026851155 0.048346319 0.010107914 -2.7641747 0 1307300 -2.7641747 -2.7641747 0.029977492 0.049934729 0.035283779 0.0047139684 -2.7641747 0 1307400 -2.7641747 -2.7641747 -0.00030337374 0.00070566249 -0.0023762721 0.00076048842 -2.7641747 0 1307500 -2.7641747 -2.7641747 -2.8723344e-05 1.090151e-05 -9.4068446e-06 -8.7664696e-05 -2.7641747 0 1307580 -2.7641747 -2.7641747 2.18313e-06 7.31696e-07 -2.3272002e-06 8.1448943e-06 -2.7641747 0 Loop time of 1.89606 on 1 procs for 720 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76389933905 -2.76417470217 -2.76417470217 Force two-norm initial, final = 0.0364352 1.29652e-08 Force max component initial, final = 0.0350981 1.12899e-08 Final line search alpha, max atom move = 1 1.12899e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7867 | 1.7867 | 1.7867 | 0.0 | 94.23 Neigh | 0.0046234 | 0.0046234 | 0.0046234 | 0.0 | 0.24 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 1.18 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.05 Other | | 0.08112 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1307580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307580 -2.7618962 -2.7618962 8.4309969 0.018257983 -0.012256062 25.286989 -2.7618962 0 1307600 -2.7621397 -2.7621397 1.5290877 4.5628039 0.11356754 -0.089108467 -2.7621397 0 1307700 -2.7621646 -2.7621646 0.23206773 0.086638728 0.40353029 0.20603416 -2.7621646 0 1307800 -2.7621648 -2.7621648 0.061600643 -0.025964285 0.14559037 0.065175842 -2.7621648 0 1307900 -2.7621649 -2.7621649 0.0026891422 -0.0048331476 0.051735636 -0.038835062 -2.7621649 0 1308000 -2.7621649 -2.7621649 0.0018971745 0.0050033753 0.0032304903 -0.0025423421 -2.7621649 0 1308100 -2.7621649 -2.7621649 0.00044242914 0.00045957665 0.00027664384 0.00059106694 -2.7621649 0 1308200 -2.7621649 -2.7621649 8.4491746e-05 -3.3894177e-05 -2.0368639e-05 0.00030773805 -2.7621649 0 1308284 -2.7621649 -2.7621649 -1.2591317e-06 9.5583695e-07 1.0580449e-06 -5.7912769e-06 -2.7621649 0 Loop time of 1.7264 on 1 procs for 704 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76189621199 -2.76216486388 -2.76216486388 Force two-norm initial, final = 0.0363121 1.6455e-08 Force max component initial, final = 0.0350732 8.03208e-09 Final line search alpha, max atom move = 0.5 4.01604e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.637 | 1.637 | 1.637 | 0.0 | 94.82 Neigh | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 0.22 Comm | 0.021121 | 0.021121 | 0.021121 | 0.0 | 1.22 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.06 Other | | 0.06328 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1308284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308284 -2.7600834 -2.7600834 8.1696033 -0.25406998 0.41610538 24.346775 -2.7600834 0 1308300 -2.7602961 -2.7602961 3.7291131 5.9321656 6.2410234 -0.98584973 -2.7602961 0 1308400 -2.7603229 -2.7603229 0.071521274 -0.3271005 0.44620273 0.095461594 -2.7603229 0 1308500 -2.760326 -2.760326 -0.049260367 -0.11619898 -0.029561646 -0.002020471 -2.760326 0 1308600 -2.7603261 -2.7603261 0.042149117 0.023647466 0.056527094 0.046272791 -2.7603261 0 1308700 -2.7603262 -2.7603262 -0.030981371 -0.022081343 -0.031664514 -0.039198256 -2.7603262 0 1308800 -2.7603262 -2.7603262 -0.012535046 0.01784077 0.001662587 -0.057108494 -2.7603262 0 1308900 -2.7603262 -2.7603262 0.0017367875 0.0030100283 0.0037159996 -0.0015156655 -2.7603262 0 1309000 -2.7603262 -2.7603262 2.7085164e-05 -0.00012311544 0.00016552254 3.8848398e-05 -2.7603262 0 1309038 -2.7603262 -2.7603262 -2.9729519e-05 8.8089034e-05 -0.00013555311 -4.1724483e-05 -2.7603262 0 Loop time of 1.7653 on 1 procs for 754 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 = -2.76008342367 -2.76032619979 -2.76032619979 Force two-norm initial, final = 0.0349166 2.33044e-07 Force max component initial, final = 0.0337882 1.88216e-07 Final line search alpha, max atom move = 1 1.88216e-07 Iterations, force evaluations = 754 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6375 | 1.6375 | 1.6375 | 0.0 | 92.76 Neigh | 0.0044167 | 0.0044167 | 0.0044167 | 0.0 | 0.25 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 1.26 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.06 Other | | 0.09997 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1309038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309038 -2.7585217 -2.7585217 6.7260476 -1.2876784 0.14048751 21.325334 -2.7585217 0 1309100 -2.7587056 -2.7587056 -0.19084028 -0.49651396 -0.30141691 0.22541004 -2.7587056 0 1309200 -2.7587109 -2.7587109 -0.12068105 -0.20368371 -0.04031818 -0.11804125 -2.7587109 0 1309300 -2.758711 -2.758711 -0.004698099 -0.035777631 0.020873402 0.00080993184 -2.758711 0 1309400 -2.758711 -2.758711 0.01229011 0.0085644192 -0.0081282872 0.036434198 -2.758711 0 1309500 -2.7587111 -2.7587111 -0.0098847562 -0.0060697563 -0.011775433 -0.011809079 -2.7587111 0 1309600 -2.7587111 -2.7587111 0.0077205226 0.008959314 0.0098977419 0.0043045121 -2.7587111 0 1309645 -2.7587111 -2.7587111 0.00016232441 0.00023321272 0.00062660295 -0.00037284243 -2.7587111 0 Loop time of 1.56086 on 1 procs for 607 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75852165056 -2.75871105282 -2.75871105282 Force two-norm initial, final = 0.0306503 1.2035e-06 Force max component initial, final = 0.0296122 8.7048e-07 Final line search alpha, max atom move = 1 8.7048e-07 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 93.83 Neigh | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 0.28 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 1.21 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.05 Other | | 0.07216 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1309645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309645 -2.7571785 -2.7571785 5.9417314 -1.0861845 0.27171637 18.639662 -2.7571785 0 1309700 -2.7573162 -2.7573162 1.3757706 1.32037 2.0459811 0.76096079 -2.7573162 0 1309800 -2.7573229 -2.7573229 0.29890728 0.43792236 0.58515848 -0.12635901 -2.7573229 0 1309900 -2.7573237 -2.7573237 0.023762 0.06586734 0.026294053 -0.020875394 -2.7573237 0 1310000 -2.7573237 -2.7573237 0.01956742 0.037432185 0.0028719715 0.018398104 -2.7573237 0 1310100 -2.7573237 -2.7573237 0.010516855 0.025969833 0.00094206881 0.0046386615 -2.7573237 0 1310200 -2.7573237 -2.7573237 0.0011466533 0.003660526 -0.00075218673 0.00053162069 -2.7573237 0 1310300 -2.7573237 -2.7573237 2.2204459e-05 4.7927157e-05 -1.6587343e-05 3.5273562e-05 -2.7573237 0 1310367 -2.7573237 -2.7573237 -1.2428663e-06 -6.3208442e-07 7.5813385e-07 -3.8546482e-06 -2.7573237 0 Loop time of 1.9494 on 1 procs for 722 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75717851282 -2.75732373303 -2.75732373303 Force two-norm initial, final = 0.0267801 1.96752e-08 Force max component initial, final = 0.0258957 5.35513e-09 Final line search alpha, max atom move = 0.5 2.67757e-09 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.828 | 1.828 | 1.828 | 0.0 | 93.77 Neigh | 0.0032752 | 0.0032752 | 0.0032752 | 0.0 | 0.17 Comm | 0.050217 | 0.050217 | 0.050217 | 0.0 | 2.58 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.05 Other | | 0.0667 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1310367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310367 -2.7560662 -2.7560662 4.5939992 -1.4093736 0.032436226 15.158935 -2.7560662 0 1310400 -2.7561624 -2.7561624 0.083384384 0.12246902 0.088279097 0.039405037 -2.7561624 0 1310500 -2.7561662 -2.7561662 0.051053906 -0.032802235 0.016306855 0.1696571 -2.7561662 0 1310600 -2.7561662 -2.7561662 0.036036778 0.058458252 0.031921064 0.017731018 -2.7561662 0 1310700 -2.7561662 -2.7561662 -7.6330155e-05 0.00026929219 -0.00011188575 -0.00038639691 -2.7561662 0 1310722 -2.7561662 -2.7561662 -2.0016486e-06 -3.8467771e-06 -1.5551092e-06 -6.0305943e-07 -2.7561662 0 Loop time of 0.796231 on 1 procs for 355 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75606620192 -2.75616623851 -2.75616623851 Force two-norm initial, final = 0.0218597 1.78576e-07 Force max component initial, final = 0.0210695 3.93614e-08 Final line search alpha, max atom move = 0.5 1.96807e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75309 | 0.75309 | 0.75309 | 0.0 | 94.58 Neigh | 0.0025992 | 0.0025992 | 0.0025992 | 0.0 | 0.33 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 1.26 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.05 Other | | 0.03 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1310722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310722 -2.7551678 -2.7551678 3.988035 -1.0010349 0.20872582 12.756414 -2.7551678 0 1310800 -2.7552367 -2.7552367 0.09802324 0.08656927 0.12060649 0.086893962 -2.7552367 0 1310900 -2.7552371 -2.7552371 0.026446574 0.049479763 0.035269744 -0.0054097841 -2.7552371 0 1311000 -2.7552371 -2.7552371 0.013526422 0.021755578 0.015855511 0.0029681782 -2.7552371 0 1311100 -2.7552371 -2.7552371 0.00079237062 0.00050069907 0.0004747344 0.0014016784 -2.7552371 0 1311200 -2.7552371 -2.7552371 0.00049745716 0.0015220549 0.0015265805 -0.0015562639 -2.7552371 0 1311248 -2.7552371 -2.7552371 -9.1947971e-05 -2.1869272e-05 -9.4361695e-06 -0.00024453847 -2.7552371 0 Loop time of 1.28474 on 1 procs for 526 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75516780685 -2.75523713327 -2.75523713327 Force two-norm initial, final = 0.0183447 4.08521e-07 Force max component initial, final = 0.0177367 3.40011e-07 Final line search alpha, max atom move = 1 3.40011e-07 Iterations, force evaluations = 526 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 94.81 Neigh | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.13 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 1.19 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.04881 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311248 -2.7544788 -2.7544788 3.0620261 -0.8353479 0.16431477 9.8571116 -2.7544788 0 1311300 -2.7545189 -2.7545189 0.35278543 0.39176448 -0.1187285 0.78532031 -2.7545189 0 1311400 -2.7545207 -2.7545207 0.11455985 0.21210162 0.072207027 0.059370896 -2.7545207 0 1311500 -2.7545207 -2.7545207 0.028705414 0.068836452 0.057695444 -0.040415654 -2.7545207 0 1311600 -2.7545207 -2.7545207 -0.010138312 -0.016183607 -0.0029599436 -0.011271387 -2.7545207 0 1311700 -2.7545207 -2.7545207 -0.0033603706 -0.0027216457 -0.0045225764 -0.0028368897 -2.7545207 0 1311778 -2.7545207 -2.7545207 7.5382038e-05 2.3169807e-05 2.5543621e-05 0.00017743269 -2.7545207 0 Loop time of 1.35297 on 1 procs for 530 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7544787589 -2.7545207345 -2.7545207345 Force two-norm initial, final = 0.0141802 2.78687e-07 Force max component initial, final = 0.0137099 2.46786e-07 Final line search alpha, max atom move = 0.5 1.23393e-07 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2746 | 1.2746 | 1.2746 | 0.0 | 94.21 Neigh | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.12 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 1.10 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.06 Other | | 0.06095 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311778 -2.7539859 -2.7539859 2.1796314 -0.62610892 0.11600778 7.0489953 -2.7539859 0 1311800 -2.7540053 -2.7540053 0.013582144 0.48727447 -0.1746421 -0.27188594 -2.7540053 0 1311900 -2.7540076 -2.7540076 -0.029002328 -0.031403379 -0.018832271 -0.036771334 -2.7540076 0 1312000 -2.7540076 -2.7540076 -0.006468018 -0.0041123456 -0.009897106 -0.0053946024 -2.7540076 0 1312100 -2.7540076 -2.7540076 -0.0052583138 -0.0047256576 -0.0060539613 -0.0049953225 -2.7540076 0 1312200 -2.7540076 -2.7540076 -0.00032104084 4.6136731e-06 -3.1615783e-05 -0.0009361204 -2.7540076 0 1312300 -2.7540076 -2.7540076 -5.8900359e-06 -1.8598307e-05 8.8965215e-06 -7.9683222e-06 -2.7540076 0 1312400 -2.7540076 -2.7540076 -2.2413735e-07 -2.0775557e-09 -2.0901861e-06 1.4198516e-06 -2.7540076 0 1312500 -2.7540076 -2.7540076 2.6994747e-08 3.155913e-08 1.8316709e-08 3.1108404e-08 -2.7540076 0 1312513 -2.7540076 -2.7540076 7.162324e-09 -9.8148692e-09 3.2123555e-08 -8.2171403e-10 -2.7540076 0 Loop time of 2.21109 on 1 procs for 735 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75398585433 -2.75400764498 -2.75400764498 Force two-norm initial, final = 0.0101428 8.40062e-11 Force max component initial, final = 0.00980672 4.46986e-11 Final line search alpha, max atom move = 0.5 2.23493e-11 Iterations, force evaluations = 735 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1006 | 2.1006 | 2.1006 | 0.0 | 95.00 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.04 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.97 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.05 Other | | 0.08706 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1312513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312513 -2.7536819 -2.7536819 1.3373131 -0.39238937 0.066642054 4.3376865 -2.7536819 0 1312600 -2.7536901 -2.7536901 0.020008791 0.012091288 -0.13574906 0.18368414 -2.7536901 0 1312700 -2.7536902 -2.7536902 0.037366041 0.029200628 0.029069387 0.053828106 -2.7536902 0 1312800 -2.7536902 -2.7536902 0.014002052 0.022144706 0.024300177 -0.004438727 -2.7536902 0 1312900 -2.7536902 -2.7536902 0.0025992219 0.0017796044 0.0023518166 0.0036662446 -2.7536902 0 1313000 -2.7536902 -2.7536902 -0.00058072372 -0.00026211191 0.0016574471 -0.0031375063 -2.7536902 0 1313100 -2.7536902 -2.7536902 -0.00072326748 -0.0018119186 -0.00082911716 0.00047123334 -2.7536902 0 1313179 -2.7536902 -2.7536902 -0.00037432559 -0.00026435726 -0.00060947964 -0.00024913987 -2.7536902 0 Loop time of 2.30934 on 1 procs for 666 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75368185498 -2.75369024421 -2.75369024421 Force two-norm initial, final = 0.00624187 9.95693e-07 Force max component initial, final = 0.00603581 8.4817e-07 Final line search alpha, max atom move = 1 8.4817e-07 Iterations, force evaluations = 666 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2161 | 2.2161 | 2.2161 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025416 | 0.025416 | 0.025416 | 0.0 | 1.10 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.05 Other | | 0.06661 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313179 -2.7535621 -2.7535621 0.52855911 -0.14889707 0.01710657 1.7174678 -2.7535621 0 1313200 -2.7535632 -2.7535632 0.47929235 0.3883112 0.71229423 0.33727164 -2.7535632 0 1313300 -2.7535635 -2.7535635 0.013715516 0.018084551 0.053133282 -0.030071285 -2.7535635 0 1313400 -2.7535635 -2.7535635 -0.00027362663 0.001032894 0.00099349845 -0.0028472724 -2.7535635 0 1313500 -2.7535635 -2.7535635 -0.0022010413 0.0010445717 -0.0020190762 -0.0056286195 -2.7535635 0 1313534 -2.7535635 -2.7535635 -4.7858539e-07 -3.0849322e-07 -5.9343827e-07 -5.3382469e-07 -2.7535635 0 Loop time of 0.740774 on 1 procs for 355 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75356214692 -2.75356348645 -2.75356348645 Force two-norm initial, final = 0.00247047 4.84458e-08 Force max component initial, final = 0.0023901 9.29706e-09 Final line search alpha, max atom move = 0.5 4.64853e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69729 | 0.69729 | 0.69729 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01132 | 0.01132 | 0.01132 | 0.0 | 1.53 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.07 Other | | 0.0316 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313534 -2.753625 -2.753625 -0.25331413 0.093441673 -0.030169308 -0.82321474 -2.753625 0 1313600 -2.7536253 -2.7536253 -0.038952656 -0.029936064 -0.061992653 -0.02492925 -2.7536253 0 1313700 -2.7536253 -2.7536253 -0.0030353593 -0.0046975535 -0.0037377178 -0.00067080661 -2.7536253 0 1313800 -2.7536253 -2.7536253 -0.00086507632 -0.0017014651 -9.5802229e-05 -0.00079796164 -2.7536253 0 1313879 -2.7536253 -2.7536253 -2.5549931e-05 2.9637484e-05 -2.5682292e-05 -8.0604985e-05 -2.7536253 0 Loop time of 0.808464 on 1 procs for 345 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75362495517 -2.75362526754 -2.75362526754 Force two-norm initial, final = 0.00118762 1.30509e-07 Force max component initial, final = 0.00114568 1.12179e-07 Final line search alpha, max atom move = 1 1.12179e-07 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73418 | 0.73418 | 0.73418 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030322 | 0.030322 | 0.030322 | 0.0 | 3.75 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.06 Other | | 0.04339 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1313879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313879 -2.7538714 -2.7538714 -1.0173319 0.32375905 -0.076706276 -3.2990485 -2.7538714 0 1313900 -2.753876 -2.753876 0.10833606 0.038749667 0.14289282 0.14336569 -2.753876 0 1314000 -2.7538765 -2.7538765 0.0057660513 0.0036371342 0.0028299736 0.010831046 -2.7538765 0 1314100 -2.7538765 -2.7538765 0.019333295 0.02180384 -0.0041035024 0.040299548 -2.7538765 0 1314200 -2.7538765 -2.7538765 0.0011804877 0.00081362667 0.0012341246 0.0014937117 -2.7538765 0 1314300 -2.7538765 -2.7538765 -0.0017452872 -0.003327287 -0.0010282696 -0.00088030497 -2.7538765 0 1314400 -2.7538765 -2.7538765 -0.00052671909 -0.00070583315 -0.00023410878 -0.00064021534 -2.7538765 0 1314500 -2.7538765 -2.7538765 -1.1141004e-06 6.9586035e-06 -4.9699933e-06 -5.3309114e-06 -2.7538765 0 1314590 -2.7538765 -2.7538765 -4.2658838e-09 5.6948236e-08 2.569791e-07 -3.2672499e-07 -2.7538765 0 Loop time of 1.7424 on 1 procs for 711 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75387142625 -2.7538765457 -2.7538765457 Force two-norm initial, final = 0.0047508 8.03336e-10 Force max component initial, final = 0.00459121 4.54695e-10 Final line search alpha, max atom move = 0.5 2.27348e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6328 | 1.6328 | 1.6328 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 1.24 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.06 Other | | 0.08672 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1314590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314590 -2.7543056 -2.7543056 -1.770318 0.53265384 -0.12139945 -5.7222085 -2.7543056 0 1314600 -2.7543175 -2.7543175 -0.19375159 -0.1914564 -2.1914338 1.8016354 -2.7543175 0 1314700 -2.7543213 -2.7543213 -0.048262294 0.029068428 -0.11636622 -0.057489091 -2.7543213 0 1314800 -2.7543213 -2.7543213 -0.0043165241 0.010050755 -0.011540937 -0.011459391 -2.7543213 0 1314900 -2.7543213 -2.7543213 -0.00012357379 0.00026466893 -0.00037745909 -0.00025793122 -2.7543213 0 1314919 -2.7543213 -2.7543213 0.00013979607 -0.00018162805 -2.250017e-05 0.00062351643 -2.7543213 0 Loop time of 1.10648 on 1 procs for 329 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75430557333 -2.75432128179 -2.75432128179 Force two-norm initial, final = 0.0082366 9.33926e-07 Force max component initial, final = 0.00796273 8.67651e-07 Final line search alpha, max atom move = 1 8.67651e-07 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 94.73 Neigh | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.08 Comm | 0.010401 | 0.010401 | 0.010401 | 0.0 | 0.94 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.04635 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1314919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314919 -2.754934 -2.754934 -2.5180987 0.70999007 -0.16345338 -8.1008328 -2.754934 0 1315000 -2.7549655 -2.7549655 -0.18314898 -0.5276155 0.12775729 -0.14958872 -2.7549655 0 1315100 -2.7549662 -2.7549662 -0.035813302 -0.019458549 -0.10544626 0.017464902 -2.7549662 0 1315200 -2.7549662 -2.7549662 0.0030267244 -0.00068840589 0.010111311 -0.00034273217 -2.7549662 0 1315300 -2.7549662 -2.7549662 -0.00073915307 -0.0013557711 -0.00074779226 -0.00011389589 -2.7549662 0 1315398 -2.7549662 -2.7549662 3.0760127e-05 -9.373154e-05 0.00027874894 -9.2737022e-05 -2.7549662 0 Loop time of 1.93033 on 1 procs for 479 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75493403164 -2.75496616787 -2.75496616787 Force two-norm initial, final = 0.0116557 4.56767e-07 Force max component initial, final = 0.0112709 3.87749e-07 Final line search alpha, max atom move = 1 3.87749e-07 Iterations, force evaluations = 479 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8452 | 1.8452 | 1.8452 | 0.0 | 95.59 Neigh | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.04 Comm | 0.014606 | 0.014606 | 0.014606 | 0.0 | 0.76 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.03 Other | | 0.06895 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1315398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315398 -2.7557655 -2.7557655 -3.2645188 0.84469385 -0.20063637 -10.437614 -2.7557655 0 1315400 -2.7557686 -2.7557686 -1.2391302 -1.7759666 -1.7232169 -0.21820712 -2.7557686 0 1315500 -2.7558194 -2.7558194 0.19131584 -0.44123715 0.5560044 0.45918027 -2.7558194 0 1315600 -2.75582 -2.75582 -0.090519144 -0.029581116 -0.083937243 -0.15803907 -2.75582 0 1315700 -2.75582 -2.75582 0.01922727 0.020203339 0.001490211 0.035988261 -2.75582 0 1315800 -2.75582 -2.75582 0.0034746857 -0.0065401019 -0.0020528034 0.019016962 -2.75582 0 1315900 -2.75582 -2.75582 0.0003027052 -1.8614678e-05 0.011632396 -0.010705665 -2.75582 0 1316000 -2.75582 -2.75582 -0.00071522932 0.0021926719 -0.0064862713 0.0021479114 -2.75582 0 1316100 -2.75582 -2.75582 -8.8081789e-05 5.6858767e-05 -0.0002381229 -8.2981237e-05 -2.75582 0 1316200 -2.75582 -2.75582 -4.4428763e-05 -1.9878044e-05 -5.4670854e-05 -5.8737393e-05 -2.75582 0 1316267 -2.75582 -2.75582 4.9557665e-05 3.7019319e-05 6.3153915e-05 4.8499762e-05 -2.75582 0 Loop time of 2.29995 on 1 procs for 869 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75576552686 -2.75582000482 -2.75582000482 Force two-norm initial, final = 0.0150111 1.28832e-07 Force max component initial, final = 0.0145187 8.78235e-08 Final line search alpha, max atom move = 1 8.78235e-08 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1584 | 2.1584 | 2.1584 | 0.0 | 93.84 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.03 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 1.05 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.05 Other | | 0.1153 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316267 -2.7568165 -2.7568165 -3.6638978 1.3756637 -0.1657795 -12.201578 -2.7568165 0 1316300 -2.7568861 -2.7568861 -0.055132412 -0.66766001 0.034327159 0.46793561 -2.7568861 0 1316400 -2.7568945 -2.7568945 -0.051836334 -0.5215936 -0.040525581 0.40661018 -2.7568945 0 1316500 -2.7568955 -2.7568955 0.062143761 0.029299509 0.13446554 0.022666238 -2.7568955 0 1316600 -2.7568956 -2.7568956 -0.037419012 -0.021868174 -0.077929499 -0.012459364 -2.7568956 0 1316700 -2.7568957 -2.7568957 -0.0098020562 -0.01811908 0.0059458939 -0.017232983 -2.7568957 0 1316800 -2.7568957 -2.7568957 0.0015717898 -0.0042439788 0.0067572795 0.0022020688 -2.7568957 0 1316900 -2.7568957 -2.7568957 -0.00022865016 -0.0010523518 0.0032345447 -0.0028681433 -2.7568957 0 1317000 -2.7568957 -2.7568957 -0.00011969907 -0.00030029533 0.00023028677 -0.00028908865 -2.7568957 0 1317049 -2.7568957 -2.7568957 -3.387093e-05 -2.9377195e-05 9.7296993e-05 -0.00016953259 -2.7568957 0 Loop time of 2.99018 on 1 procs for 782 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75681646817 -2.75689566267 -2.75689566267 Force two-norm initial, final = 0.0176319 2.91421e-07 Force max component initial, final = 0.0169673 2.35752e-07 Final line search alpha, max atom move = 0.5 1.17876e-07 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8189 | 2.8189 | 2.8189 | 0.0 | 94.27 Neigh | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.03 Comm | 0.051356 | 0.051356 | 0.051356 | 0.0 | 1.72 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.04 Other | | 0.1178 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317049 -2.758088 -2.758088 -4.7479297 0.90712295 -0.24926277 -14.901649 -2.758088 0 1317100 -2.7582013 -2.7582013 -0.13849362 -0.40149029 0.029847458 -0.043838019 -2.7582013 0 1317200 -2.7582041 -2.7582041 0.028781552 -0.074972646 0.076205639 0.085111663 -2.7582041 0 1317300 -2.7582042 -2.7582042 -0.0071292489 -0.012101381 -0.0043622013 -0.0049241647 -2.7582042 0 1317400 -2.7582042 -2.7582042 -8.7129751e-05 -4.1658089e-05 -0.00012598135 -9.3749811e-05 -2.7582042 0 1317402 -2.7582042 -2.7582042 4.2452167e-05 -8.6083211e-05 0.00010939516 0.00010404455 -2.7582042 0 Loop time of 0.741209 on 1 procs for 353 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 = -2.75808804524 -2.75820417533 -2.75820417533 Force two-norm initial, final = 0.0214066 3.10743e-07 Force max component initial, final = 0.0207149 1.52012e-07 Final line search alpha, max atom move = 0.5 7.60062e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69939 | 0.69939 | 0.69939 | 0.0 | 94.36 Neigh | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Comm | 0.0098743 | 0.0098743 | 0.0098743 | 0.0 | 1.33 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.05 Other | | 0.03064 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317402 -2.7595871 -2.7595871 -5.4497403 0.81340255 -0.23866448 -16.923959 -2.7595871 0 1317500 -2.7597399 -2.7597399 -0.039192916 -0.12993453 -0.27582398 0.28817976 -2.7597399 0 1317600 -2.7597404 -2.7597404 0.027635612 0.012498283 0.03356701 0.036841543 -2.7597404 0 1317700 -2.7597405 -2.7597405 -0.00048550753 -0.0010467527 0.0063941952 -0.0068039651 -2.7597405 0 1317800 -2.7597405 -2.7597405 -0.00023590891 6.3296071e-06 -0.00043261435 -0.00028144197 -2.7597405 0 1317844 -2.7597405 -2.7597405 -1.0780462e-05 -3.633949e-06 -1.6876212e-05 -1.1831224e-05 -2.7597405 0 Loop time of 1.02483 on 1 procs for 442 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75958711533 -2.75974046525 -2.75974046525 Force two-norm initial, final = 0.0243013 3.76476e-08 Force max component initial, final = 0.023516 2.34395e-08 Final line search alpha, max atom move = 1 2.34395e-08 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95978 | 0.95978 | 0.95978 | 0.0 | 93.65 Neigh | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.19 Comm | 0.011734 | 0.011734 | 0.011734 | 0.0 | 1.15 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.05 Other | | 0.05064 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317844 -2.7613281 -2.7613281 -5.9413695 0.90430943 -0.086500174 -18.641918 -2.7613281 0 1317900 -2.7615126 -2.7615126 0.21259136 -0.14701673 0.45091632 0.3338745 -2.7615126 0 1318000 -2.761518 -2.761518 -0.057356592 0.050797225 -0.0091334968 -0.21373351 -2.761518 0 1318100 -2.7615182 -2.7615182 0.030692574 0.082279308 -0.033571409 0.043369822 -2.7615182 0 1318200 -2.7615182 -2.7615182 -0.00071790663 -0.01312058 -0.020455285 0.031422145 -2.7615182 0 1318300 -2.7615182 -2.7615182 0.0053810959 0.00022488234 0.010235451 0.0056829545 -2.7615182 0 1318400 -2.7615182 -2.7615182 -0.0024555502 0.0011375065 -0.0022727295 -0.0062314275 -2.7615182 0 1318500 -2.7615182 -2.7615182 -5.2861569e-05 0.00074920239 -0.00088283865 -2.4948448e-05 -2.7615182 0 1318600 -2.7615182 -2.7615182 -2.0973993e-05 -2.292648e-05 -1.3358452e-05 -2.6637045e-05 -2.7615182 0 1318652 -2.7615182 -2.7615182 2.0392182e-05 3.041424e-05 2.2936982e-05 7.8253236e-06 -2.7615182 0 Loop time of 1.92048 on 1 procs for 808 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7613281349 -2.76151820233 -2.76151820233 Force two-norm initial, final = 0.0267715 5.64254e-08 Force max component initial, final = 0.0258905 4.22138e-08 Final line search alpha, max atom move = 1 4.22138e-08 Iterations, force evaluations = 808 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8174 | 1.8174 | 1.8174 | 0.0 | 94.63 Neigh | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.10 Comm | 0.024548 | 0.024548 | 0.024548 | 0.0 | 1.28 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.05 Other | | 0.07543 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318652 -2.7632722 -2.7632722 -7.1652207 -0.80300765 -0.15231584 -20.540339 -2.7632722 0 1318700 -2.7634861 -2.7634861 -1.1113422 -1.749243 -0.22082659 -1.3639569 -2.7634861 0 1318800 -2.7635001 -2.7635001 -0.10216841 0.51795837 0.26020563 -1.0846692 -2.7635001 0 1318900 -2.763502 -2.763502 -0.04603049 0.04082562 -0.15197971 -0.02693738 -2.763502 0 1319000 -2.763502 -2.763502 0.054471408 0.05246492 0.029333376 0.081615927 -2.763502 0 1319100 -2.7635021 -2.7635021 -0.048225271 -0.058664558 -0.063524315 -0.022486941 -2.7635021 0 1319200 -2.7635021 -2.7635021 8.6652878e-05 0.00012903567 0.00011550612 1.5416849e-05 -2.7635021 0 1319300 -2.7635021 -2.7635021 -4.6636056e-07 -1.7850224e-06 -4.4833693e-06 4.86931e-06 -2.7635021 0 1319358 -2.7635021 -2.7635021 1.4029761e-09 1.189671e-07 -1.3661508e-07 2.1856913e-08 -2.7635021 0 Loop time of 1.69625 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76327217103 -2.7635021037 -2.7635021037 Force two-norm initial, final = 0.0294624 1.75254e-09 Force max component initial, final = 0.0285121 3.2087e-10 Final line search alpha, max atom move = 0.5 1.60435e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5786 | 1.5786 | 1.5786 | 0.0 | 93.07 Neigh | 0.0031333 | 0.0031333 | 0.0031333 | 0.0 | 0.18 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 1.30 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.06 Other | | 0.09126 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319358 -2.765363 -2.765363 -7.2635143 -1.046871 -0.17963829 -20.564034 -2.765363 0 1319400 -2.7655967 -2.7655967 -0.26904578 -2.7588374 1.9207079 0.03099224 -2.7655967 0 1319500 -2.7656022 -2.7656022 -0.10205806 0.0045148977 0.002930815 -0.31361988 -2.7656022 0 1319600 -2.7656026 -2.7656026 -0.030223074 -0.088179729 0.02955063 -0.032040122 -2.7656026 0 1319700 -2.7656026 -2.7656026 -0.00033892482 0.0073853941 -0.0057615588 -0.0026406098 -2.7656026 0 1319800 -2.7656026 -2.7656026 -1.083308e-06 0.00012540202 0.00022115116 -0.00034980311 -2.7656026 0 1319900 -2.7656026 -2.7656026 -3.0946289e-05 -4.510737e-05 -4.8836933e-05 1.1054372e-06 -2.7656026 0 1320000 -2.7656026 -2.7656026 4.1402112e-06 1.3358476e-05 -4.597507e-06 3.6596641e-06 -2.7656026 0 1320042 -2.7656026 -2.7656026 -5.4776219e-07 -7.1302064e-07 -1.0061964e-06 7.5930457e-08 -2.7656026 0 Loop time of 1.69681 on 1 procs for 684 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76536301987 -2.76560262176 -2.76560262176 Force two-norm initial, final = 0.0295568 1.84989e-09 Force max component initial, final = 0.0285279 1.39513e-09 Final line search alpha, max atom move = 1 1.39513e-09 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5967 | 1.5967 | 1.5967 | 0.0 | 94.10 Neigh | 0.0022247 | 0.0022247 | 0.0022247 | 0.0 | 0.13 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 1.18 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Other | | 0.07676 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320042 -2.7674349 -2.7674349 -6.5277735 -0.81550722 0.62367057 -19.391484 -2.7674349 0 1320100 -2.7676472 -2.7676472 -0.68151387 -0.84960505 -1.2401752 0.045238618 -2.7676472 0 1320200 -2.7676517 -2.7676517 0.015895568 0.0049680479 0.005719289 0.036999368 -2.7676517 0 1320300 -2.7676517 -2.7676517 0.012758474 0.031380642 0.021678955 -0.014784177 -2.7676517 0 1320400 -2.7676517 -2.7676517 -6.1055833e-05 0.00017974899 0.0030248411 -0.0033877576 -2.7676517 0 1320500 -2.7676517 -2.7676517 1.8652561e-05 -1.7837622e-05 3.4515455e-05 3.9279849e-05 -2.7676517 0 1320600 -2.7676517 -2.7676517 -3.326318e-06 -4.3676731e-06 -3.2871125e-06 -2.3241683e-06 -2.7676517 0 1320700 -2.7676517 -2.7676517 5.1239865e-10 7.2775216e-09 -5.3911497e-09 -3.4917595e-10 -2.7676517 0 1320718 -2.7676517 -2.7676517 -4.995236e-10 -7.0324536e-10 -2.5658258e-10 -5.3874287e-10 -2.7676517 0 Loop time of 1.94903 on 1 procs for 676 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76743491344 -2.76765174433 -2.76765174433 Force two-norm initial, final = 0.0278878 1.31961e-12 Force max component initial, final = 0.0268855 9.74412e-13 Final line search alpha, max atom move = 1 9.74412e-13 Iterations, force evaluations = 676 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.849 | 1.849 | 1.849 | 0.0 | 94.87 Neigh | 0.0031497 | 0.0031497 | 0.0031497 | 0.0 | 0.16 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 1.24 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.06 Other | | 0.07147 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320718 -2.7692588 -2.7692588 -5.6354838 -1.7043056 1.2572976 -16.459444 -2.7692588 0 1320800 -2.7694112 -2.7694112 -0.06670359 0.54634726 -0.3577058 -0.38875223 -2.7694112 0 1320900 -2.7694141 -2.7694141 0.0075246081 -0.061198578 0.095712926 -0.011940523 -2.7694141 0 1321000 -2.7694143 -2.7694143 -0.0093310473 -0.058497598 0.011075143 0.019429313 -2.7694143 0 1321100 -2.7694143 -2.7694143 0.0040265104 0.0020615769 0.002310458 0.0077074962 -2.7694143 0 1321200 -2.7694143 -2.7694143 -0.0028735814 -0.0042776545 -0.0041063294 -0.00023676015 -2.7694143 0 1321272 -2.7694143 -2.7694143 0.00015724695 0.00016063054 0.00014949267 0.00016161765 -2.7694143 0 Loop time of 1.47215 on 1 procs for 554 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76925877316 -2.7694142914 -2.7694142914 Force two-norm initial, final = 0.0238352 3.82078e-07 Force max component initial, final = 0.0228085 2.23983e-07 Final line search alpha, max atom move = 1 2.23983e-07 Iterations, force evaluations = 554 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4014 | 1.4014 | 1.4014 | 0.0 | 95.19 Neigh | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.07 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 1.15 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.05191 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321272 -2.7705485 -2.7705485 -4.0837355 -2.9678925 2.050696 -11.33401 -2.7705485 0 1321300 -2.7706129 -2.7706129 0.18946941 -1.2864513 2.1558681 -0.30100863 -2.7706129 0 1321400 -2.7706232 -2.7706232 -0.13565625 -0.38919543 0.041208621 -0.058981933 -2.7706232 0 1321500 -2.7706243 -2.7706243 -0.036850494 -0.083039828 0.008803588 -0.036315242 -2.7706243 0 1321600 -2.7706244 -2.7706244 -0.018475607 -0.036220738 0.005673621 -0.024879705 -2.7706244 0 1321700 -2.7706244 -2.7706244 -0.020006524 -0.010725556 -0.027364874 -0.021929141 -2.7706244 0 1321800 -2.7706244 -2.7706244 -0.0017153618 0.0087344026 -0.011456335 -0.0024241531 -2.7706244 0 1321900 -2.7706244 -2.7706244 0.0033691846 0.0045343731 0.0021952683 0.0033779123 -2.7706244 0 1322000 -2.7706244 -2.7706244 -0.00016986448 -9.0326537e-05 -0.00010883702 -0.00031042989 -2.7706244 0 1322100 -2.7706244 -2.7706244 9.4521987e-05 9.7185708e-05 0.00015510803 3.1272224e-05 -2.7706244 0 1322133 -2.7706244 -2.7706244 -3.0017996e-05 0.00014537453 2.7205372e-05 -0.00026263389 -2.7706244 0 Loop time of 2.53346 on 1 procs for 861 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77054847835 -2.77062440328 -2.77062440328 Force two-norm initial, final = 0.0170456 4.33352e-07 Force max component initial, final = 0.0156995 3.63822e-07 Final line search alpha, max atom move = 1 3.63822e-07 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3639 | 2.3639 | 2.3639 | 0.0 | 93.31 Neigh | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.73 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 1.07 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.05 Other | | 0.1225 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322133 -2.7710855 -2.7710855 -1.6791516 -3.6436586 3.0247537 -4.4185499 -2.7710855 0 1322200 -2.7710963 -2.7710963 0.15421778 0.03710892 0.23724013 0.18830429 -2.7710963 0 1322300 -2.7710966 -2.7710966 0.0048601072 -0.037944326 0.077554235 -0.025029587 -2.7710966 0 1322400 -2.7710966 -2.7710966 -0.0062856312 -0.0093864069 -0.0025396424 -0.0069308444 -2.7710966 0 1322500 -2.7710966 -2.7710966 0.0019860854 0.011681344 -0.012124395 0.0064013076 -2.7710966 0 1322600 -2.7710966 -2.7710966 0.00071835354 -0.00049167523 -0.00037440827 0.0030211441 -2.7710966 0 1322613 -2.7710966 -2.7710966 -7.0379295e-05 -7.9892299e-05 -0.00021418613 8.2940544e-05 -2.7710966 0 Loop time of 1.32126 on 1 procs for 480 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77108545361 -2.77109661773 -2.77109661773 Force two-norm initial, final = 0.00913147 4.80656e-07 Force max component initial, final = 0.0061185 2.96513e-07 Final line search alpha, max atom move = 1 2.96513e-07 Iterations, force evaluations = 480 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 1.10 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.05 Other | | 0.05852 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1322613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322613 -2.7708274 -2.7708274 0.90711727 -3.9461716 3.8264643 2.8410592 -2.7708274 0 1322700 -2.7708326 -2.7708326 -0.041754721 -0.068068474 -0.0061293022 -0.051066387 -2.7708326 0 1322800 -2.7708327 -2.7708327 -0.0058604868 0.0021997341 -0.019799985 1.8790477e-05 -2.7708327 0 1322900 -2.7708327 -2.7708327 -0.00042013141 -0.001223936 8.9487396e-05 -0.00012594562 -2.7708327 0 1323000 -2.7708327 -2.7708327 0.00010522917 9.243438e-05 9.7869309e-05 0.00012538382 -2.7708327 0 1323040 -2.7708327 -2.7708327 2.6524258e-05 -6.4112491e-05 -9.2573684e-05 0.00023625895 -2.7708327 0 Loop time of 1.24057 on 1 procs for 427 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77082743981 -2.77083266597 -2.77083266597 Force two-norm initial, final = 0.00863922 3.63413e-07 Force max component initial, final = 0.00546379 3.2711e-07 Final line search alpha, max atom move = 1 3.2711e-07 Iterations, force evaluations = 427 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045154 | 0.045154 | 0.045154 | 0.0 | 3.64 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.05294 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1323040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323040 -2.7699798 -2.7699798 2.987192 -3.8840683 4.2379879 8.6076565 -2.7699798 0 1323100 -2.7700166 -2.7700166 -0.003554237 -0.05948303 -0.070112066 0.11893238 -2.7700166 0 1323200 -2.7700177 -2.7700177 -0.0015914644 -0.031124519 0.0081458494 0.018204276 -2.7700177 0 1323300 -2.7700177 -2.7700177 -0.0021731509 -0.0034359951 0.0057487389 -0.0088321965 -2.7700177 0 1323400 -2.7700177 -2.7700177 -0.00023980133 -0.00057712362 -3.5350404e-05 -0.00010692996 -2.7700177 0 1323401 -2.7700177 -2.7700177 0.00061770084 -0.00017868759 0.0010159171 0.001015873 -2.7700177 0 Loop time of 1.33064 on 1 procs for 361 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76997980122 -2.77001767568 -2.77001767568 Force two-norm initial, final = 0.0147206 2.02307e-06 Force max component initial, final = 0.0119187 1.40674e-06 Final line search alpha, max atom move = 1 1.40674e-06 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 95.03 Neigh | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 0.15 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 0.88 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.05167 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323401 -2.7709894 -2.7709894 -3.4978056 -0.65800365 -0.15570966 -9.6797035 -2.7709894 0 1323500 -2.7710408 -2.7710408 -0.28696816 -0.1940951 -0.45202654 -0.21478285 -2.7710408 0 1323600 -2.7710413 -2.7710413 -0.058747159 -0.038019574 -0.066833025 -0.071388877 -2.7710413 0 1323700 -2.7710415 -2.7710415 -0.087999731 -0.11276155 0.0069690623 -0.15820671 -2.7710415 0 1323800 -2.7710415 -2.7710415 0.0028024977 0.019253883 -0.021348243 0.010501853 -2.7710415 0 1323900 -2.7710415 -2.7710415 0.00064906108 0.0007416885 0.0015017708 -0.00029627609 -2.7710415 0 1324000 -2.7710415 -2.7710415 -0.00019210509 -0.00036517437 -0.00012455745 -8.6583449e-05 -2.7710415 0 1324043 -2.7710415 -2.7710415 -8.9114824e-05 -9.364397e-05 0.00017417279 -0.00034787329 -2.7710415 0 Loop time of 2.43058 on 1 procs for 642 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77098940642 -2.77104153344 -2.77104153344 Force two-norm initial, final = 0.0139517 5.5534e-07 Force max component initial, final = 0.0134056 4.81804e-07 Final line search alpha, max atom move = 1 4.81804e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3303 | 2.3303 | 2.3303 | 0.0 | 95.87 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.05 Comm | 0.019084 | 0.019084 | 0.019084 | 0.0 | 0.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.87 Other | | 0.05884 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324043 -2.769995 -2.769995 3.8905711 -3.5436897 4.702622 10.512781 -2.769995 0 1324100 -2.770049 -2.770049 -0.094877083 -0.06431078 -0.27262088 0.05230041 -2.770049 0 1324200 -2.7700501 -2.7700501 0.016520522 0.094830043 -0.036018945 -0.00924953 -2.7700501 0 1324300 -2.7700501 -2.7700501 0.077990625 0.036970459 0.11437464 0.082626771 -2.7700501 0 1324400 -2.7700501 -2.7700501 -0.0074612425 -0.024818917 0.021727287 -0.019292097 -2.7700501 0 1324500 -2.7700501 -2.7700501 0.00017750745 -0.0028270862 0.0030862345 0.00027337409 -2.7700501 0 1324600 -2.7700501 -2.7700501 0.00058299371 -0.00047885925 0.00094623081 0.0012816096 -2.7700501 0 1324700 -2.7700501 -2.7700501 0.00058692167 0.00032983223 0.00081478799 0.00061614477 -2.7700501 0 1324750 -2.7700501 -2.7700501 7.9829868e-07 6.9806035e-07 7.3054757e-07 9.6628811e-07 -2.7700501 0 Loop time of 1.70178 on 1 procs for 707 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76999496036 -2.77005014537 -2.77005014537 Force two-norm initial, final = 0.0171813 2.58456e-08 Force max component initial, final = 0.0145559 6.60888e-09 Final line search alpha, max atom move = 0.5 3.30444e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.607 | 1.607 | 1.607 | 0.0 | 94.43 Neigh | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 0.12 Comm | 0.023833 | 0.023833 | 0.023833 | 0.0 | 1.40 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.08 Other | | 0.06749 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324750 -2.7688486 -2.7688486 4.3025173 -3.4795273 4.3400615 12.047018 -2.7688486 0 1324800 -2.7689226 -2.7689226 1.4417074 0.96581716 0.94049193 2.418813 -2.7689226 0 1324900 -2.768925 -2.768925 -0.026394075 0.023769006 0.026303785 -0.12925502 -2.768925 0 1325000 -2.768925 -2.768925 -0.0033749591 -0.012019467 -0.013379457 0.015274047 -2.768925 0 1325100 -2.768925 -2.768925 0.00078510316 0.0014455644 0.0012098556 -0.00030011046 -2.768925 0 1325200 -2.768925 -2.768925 9.6693672e-05 0.00012783679 0.00011538405 4.6860178e-05 -2.768925 0 1325300 -2.768925 -2.768925 2.9502197e-05 1.0421696e-05 2.7889458e-05 5.0195437e-05 -2.768925 0 1325366 -2.768925 -2.768925 -1.0077079e-05 -6.3263561e-06 -7.8246627e-06 -1.6080218e-05 -2.768925 0 Loop time of 2.38582 on 1 procs for 616 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76884855886 -2.76892498432 -2.76892498432 Force two-norm initial, final = 0.0189604 2.64135e-08 Force max component initial, final = 0.0166841 2.22681e-08 Final line search alpha, max atom move = 1 2.22681e-08 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2045 | 2.2045 | 2.2045 | 0.0 | 92.40 Neigh | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Comm | 0.053002 | 0.053002 | 0.053002 | 0.0 | 2.22 Output | 0.016482 | 0.016482 | 0.016482 | 0.0 | 0.69 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.04 Other | | 0.1097 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325366 -2.7677628 -2.7677628 4.1969401 -2.8587552 3.7184932 11.731082 -2.7677628 0 1325400 -2.7678255 -2.7678255 -0.40317492 0.33428146 -0.57309412 -0.9707121 -2.7678255 0 1325500 -2.7678287 -2.7678287 -0.012670948 -0.019618642 -0.0092220872 -0.0091721143 -2.7678287 0 1325600 -2.7678287 -2.7678287 -0.0098978553 -0.0273743 0.024906111 -0.027225377 -2.7678287 0 1325700 -2.7678287 -2.7678287 3.2718199e-05 0.00034590994 4.8573937e-05 -0.00029632928 -2.7678287 0 1325800 -2.7678287 -2.7678287 -0.0001088965 -1.7399519e-05 -7.7423142e-05 -0.00023186685 -2.7678287 0 1325810 -2.7678287 -2.7678287 -4.8400838e-06 -2.184812e-05 -7.9895071e-06 1.5317376e-05 -2.7678287 0 Loop time of 1.59541 on 1 procs for 444 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76776282241 -2.7678286931 -2.7678286931 Force two-norm initial, final = 0.0180731 4.29685e-08 Force max component initial, final = 0.0162514 3.02786e-08 Final line search alpha, max atom move = 0.5 1.51393e-08 Iterations, force evaluations = 444 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5301 | 1.5301 | 1.5301 | 0.0 | 95.91 Neigh | 0.0024033 | 0.0024033 | 0.0024033 | 0.0 | 0.15 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 0.98 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.05 Other | | 0.04633 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325810 -2.7668137 -2.7668137 3.5083473 -2.3393238 2.6308159 10.23355 -2.7668137 0 1325900 -2.7668631 -2.7668631 0.52993946 0.77046983 0.32074772 0.49860084 -2.7668631 0 1326000 -2.7668639 -2.7668639 -0.034925687 -0.085213304 -0.0096236409 -0.0099401162 -2.7668639 0 1326100 -2.7668639 -2.7668639 0.0010353508 0.013514213 -0.0081088974 -0.0022992636 -2.7668639 0 1326200 -2.766864 -2.766864 -0.022118811 -0.022823353 -0.018248854 -0.025284225 -2.766864 0 1326300 -2.766864 -2.766864 0.00088698725 0.0015711467 -0.0010054609 0.0020952759 -2.766864 0 1326400 -2.766864 -2.766864 -9.2160857e-06 0.00017036702 -2.2813842e-05 -0.00017520144 -2.766864 0 1326500 -2.766864 -2.766864 -2.0655857e-05 -5.6852852e-05 -1.5577974e-05 1.0463253e-05 -2.766864 0 1326508 -2.766864 -2.766864 1.1983246e-05 -1.8763781e-05 -8.1348725e-07 5.5527006e-05 -2.766864 0 Loop time of 2.47272 on 1 procs for 698 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76681372749 -2.76686395317 -2.76686395317 Force two-norm initial, final = 0.0154945 8.13503e-08 Force max component initial, final = 0.0141807 7.69414e-08 Final line search alpha, max atom move = 1 7.69414e-08 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3656 | 2.3656 | 2.3656 | 0.0 | 95.67 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.07 Comm | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.91 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.04 Other | | 0.08167 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1326508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326508 -2.7660677 -2.7660677 2.5635329 -2.0601363 1.7019718 8.0487631 -2.7660677 0 1326600 -2.7660979 -2.7660979 -0.16660976 -0.36329099 -0.35986193 0.22332365 -2.7660979 0 1326700 -2.7660986 -2.7660986 -0.018204568 0.0020840814 -0.058109536 0.0014117509 -2.7660986 0 1326800 -2.7660986 -2.7660986 -0.0051838996 -0.022510499 -0.003101639 0.010060439 -2.7660986 0 1326900 -2.7660986 -2.7660986 0.00058743128 0.0023805312 -0.0034251501 0.0028069127 -2.7660986 0 1327000 -2.7660986 -2.7660986 0.00085558046 -0.010297939 -0.0037830561 0.016647736 -2.7660986 0 1327100 -2.7660986 -2.7660986 0.00063692167 -0.00089083366 0.0014450002 0.0013565985 -2.7660986 0 1327200 -2.7660986 -2.7660986 0.0051571727 0.0094996869 -0.00047846559 0.0064502967 -2.7660986 0 1327300 -2.7660986 -2.7660986 -0.00015502394 -0.00020908463 0.00028399922 -0.00053998641 -2.7660986 0 1327400 -2.7660986 -2.7660986 -3.5401392e-06 -2.3293382e-06 -1.8055353e-05 9.7642732e-06 -2.7660986 0 1327408 -2.7660986 -2.7660986 9.114254e-05 5.387104e-05 0.0001034383 0.00011611828 -2.7660986 0 Loop time of 2.45822 on 1 procs for 900 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76606767983 -2.76609857797 -2.76609857797 Force two-norm initial, final = 0.0121416 2.30102e-07 Force max component initial, final = 0.0111559 1.60937e-07 Final line search alpha, max atom move = 1 1.60937e-07 Iterations, force evaluations = 900 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2942 | 2.2942 | 2.2942 | 0.0 | 93.33 Neigh | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.07 Comm | 0.046882 | 0.046882 | 0.046882 | 0.0 | 1.91 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.06 Other | | 0.1139 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327408 -2.7655382 -2.7655382 2.0483203 -1.1161029 1.5332939 5.7277699 -2.7655382 0 1327500 -2.7655536 -2.7655536 0.079252413 0.12694398 0.077050347 0.03376291 -2.7655536 0 1327600 -2.7655539 -2.7655539 -0.0065000587 -0.017951015 -0.0087281814 0.0071790206 -2.7655539 0 1327700 -2.7655539 -2.7655539 0.0038083959 0.035235001 0.0077345248 -0.031544338 -2.7655539 0 1327800 -2.7655539 -2.7655539 -7.2492708e-05 8.3959188e-05 -0.00028800219 -1.3435127e-05 -2.7655539 0 1327900 -2.7655539 -2.7655539 1.2410544e-06 -2.8075034e-05 3.9437013e-05 -7.6388153e-06 -2.7655539 0 1327916 -2.7655539 -2.7655539 2.6109114e-06 -5.0639304e-07 8.1897757e-06 1.4935152e-07 -2.7655539 0 Loop time of 1.18896 on 1 procs for 508 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76553816549 -2.7655538787 -2.7655538787 Force two-norm initial, final = 0.00863545 1.38052e-08 Force max component initial, final = 0.0079403 1.13547e-08 Final line search alpha, max atom move = 1 1.13547e-08 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1053 | 1.1053 | 1.1053 | 0.0 | 92.97 Neigh | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.07 Comm | 0.032531 | 0.032531 | 0.032531 | 0.0 | 2.74 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.07 Other | | 0.04928 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1327916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327916 -2.765243 -2.765243 1.2980696 -0.33969467 1.0463646 3.1875389 -2.765243 0 1328000 -2.7652477 -2.7652477 -0.11788054 -0.070486667 -0.27897018 -0.0041847661 -2.7652477 0 1328100 -2.7652479 -2.7652479 0.11962981 0.1517601 0.11862146 0.088507866 -2.7652479 0 1328200 -2.7652479 -2.7652479 -0.016181209 -0.021955577 -0.0065008017 -0.020087248 -2.7652479 0 1328300 -2.7652479 -2.7652479 -0.00020627148 0.0035128579 0.0068622532 -0.010993926 -2.7652479 0 1328400 -2.7652479 -2.7652479 3.1399094e-06 9.9546948e-05 0.00017601705 -0.00026614426 -2.7652479 0 1328500 -2.7652479 -2.7652479 0.00011089867 0.00020517664 0.00016728457 -3.976521e-05 -2.7652479 0 1328564 -2.7652479 -2.7652479 1.1830362e-05 8.5174304e-06 1.2096041e-05 1.4877614e-05 -2.7652479 0 Loop time of 1.74384 on 1 procs for 648 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76524301016 -2.76524789808 -2.76524789808 Force two-norm initial, final = 0.00482263 2.91541e-08 Force max component initial, final = 0.00441945 2.06276e-08 Final line search alpha, max atom move = 1 2.06276e-08 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6594 | 1.6594 | 1.6594 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 1.19 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.06 Other | | 0.06243 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328564 -2.7651895 -2.7651895 0.18065063 0.057702614 0.0098599388 0.47438935 -2.7651895 0 1328600 -2.7651896 -2.7651896 0.032449736 0.016610955 0.029982745 0.050755507 -2.7651896 0 1328700 -2.7651896 -2.7651896 0.012433041 0.0094562137 0.013901239 0.01394167 -2.7651896 0 1328800 -2.7651896 -2.7651896 0.0015544687 0.0027526881 0.00051848456 0.0013922335 -2.7651896 0 1328900 -2.7651896 -2.7651896 0.00037526496 -0.00016107449 0.0011402419 0.00014662743 -2.7651896 0 1329000 -2.7651896 -2.7651896 -4.1035525e-05 -5.0559921e-05 -9.3144504e-05 2.059785e-05 -2.7651896 0 1329100 -2.7651896 -2.7651896 -1.0181658e-05 1.7824798e-05 -2.8410624e-05 -1.9959147e-05 -2.7651896 0 1329118 -2.7651896 -2.7651896 -1.0235484e-06 -1.9852879e-06 1.4077704e-06 -2.4931275e-06 -2.7651896 0 Loop time of 1.4356 on 1 procs for 554 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76518949238 -2.76518959661 -2.76518959661 Force two-norm initial, final = 0.000683688 6.92674e-09 Force max component initial, final = 0.000657788 3.45697e-09 Final line search alpha, max atom move = 1 3.45697e-09 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 1.20 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.05289 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1329118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329118 -2.765381 -2.765381 -0.74425033 0.42675279 -0.52960742 -2.1298964 -2.765381 0 1329200 -2.7653833 -2.7653833 -0.0076627408 -0.037402481 0.0034992916 0.010914967 -2.7653833 0 1329300 -2.7653833 -2.7653833 0.00080667476 0.0029625039 0.0066223813 -0.0071648609 -2.7653833 0 1329400 -2.7653833 -2.7653833 -7.3636092e-06 1.1979912e-05 -5.7743156e-05 2.3672416e-05 -2.7653833 0 1329473 -2.7653833 -2.7653833 -1.1710316e-09 5.7875846e-08 -2.7974145e-08 -3.3414796e-08 -2.7653833 0 Loop time of 0.777161 on 1 procs for 355 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 = -2.76538104215 -2.76538333913 -2.76538333913 Force two-norm initial, final = 0.00320185 1.15657e-09 Force max component initial, final = 0.00295335 2.34063e-10 Final line search alpha, max atom move = 0.5 1.17032e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73185 | 0.73185 | 0.73185 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011246 | 0.011246 | 0.011246 | 0.0 | 1.45 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.07 Other | | 0.0334 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1329473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329473 -2.765807 -2.765807 -1.7947351 0.66540304 -1.4021588 -4.6474495 -2.765807 0 1329500 -2.7658176 -2.7658176 -0.011377384 0.58371051 -0.69759018 0.079747521 -2.7658176 0 1329600 -2.7658182 -2.7658182 0.008698317 -0.0013558526 0.017167741 0.010283062 -2.7658182 0 1329700 -2.7658182 -2.7658182 0.019068683 0.025920449 0.014759622 0.016525979 -2.7658182 0 1329800 -2.7658182 -2.7658182 8.0298225e-05 0.00016795672 1.7217296e-05 5.5720661e-05 -2.7658182 0 1329832 -2.7658182 -2.7658182 1.7222818e-05 6.6273762e-05 -2.467868e-05 1.0073373e-05 -2.7658182 0 Loop time of 0.871383 on 1 procs for 359 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7658070257 -2.76581816246 -2.76581816246 Force two-norm initial, final = 0.00701512 1.14917e-07 Force max component initial, final = 0.00644389 9.18779e-08 Final line search alpha, max atom move = 0.5 4.5939e-08 Iterations, force evaluations = 359 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82423 | 0.82423 | 0.82423 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011624 | 0.011624 | 0.011624 | 0.0 | 1.33 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.03487 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1329832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329832 -2.7664535 -2.7664535 -2.415252 1.3982333 -1.809848 -6.8341414 -2.7664535 0 1329900 -2.7664773 -2.7664773 0.49128428 0.55530023 0.56041022 0.35814239 -2.7664773 0 1330000 -2.7664781 -2.7664781 0.028394664 0.0043598607 0.079296429 0.0015277025 -2.7664781 0 1330100 -2.7664781 -2.7664781 0.00055530427 0.0021562554 0.0063154491 -0.0068057916 -2.7664781 0 1330200 -2.7664781 -2.7664781 0.0052844802 0.0023061491 0.00029153192 0.01325576 -2.7664781 0 1330300 -2.7664781 -2.7664781 0.0022948644 0.004016711 0.0033276753 -0.00045979311 -2.7664781 0 1330400 -2.7664781 -2.7664781 -0.00040417886 -5.1542369e-07 0.00011555143 -0.0013275726 -2.7664781 0 1330500 -2.7664781 -2.7664781 -0.00057735666 -0.00085562112 -0.0006559847 -0.00022046416 -2.7664781 0 1330600 -2.7664781 -2.7664781 -0.00011560685 -8.0216571e-05 -0.00011685539 -0.0001497486 -2.7664781 0 1330700 -2.7664781 -2.7664781 -8.026208e-06 3.4140512e-05 -1.7234687e-05 -4.0984449e-05 -2.7664781 0 1330800 -2.7664781 -2.7664781 7.0640777e-06 2.0117488e-05 4.8676182e-06 -3.7928729e-06 -2.7664781 0 1330877 -2.7664781 -2.7664781 5.2053263e-08 -8.7032648e-08 -1.0410552e-08 2.5360299e-07 -2.7664781 0 Loop time of 2.25866 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 = -2.76645351523 -2.76647808824 -2.76647808824 Force two-norm initial, final = 0.0103189 4.21502e-10 Force max component initial, final = 0.00947462 3.51594e-10 Final line search alpha, max atom move = 1 3.51594e-10 Iterations, force evaluations = 1045 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1208 | 2.1208 | 2.1208 | 0.0 | 93.90 Neigh | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.04 Comm | 0.033985 | 0.033985 | 0.033985 | 0.0 | 1.50 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.08 Other | | 0.101 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1330877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330877 -2.7673109 -2.7673109 -2.4070398 2.6986127 -1.7626281 -8.1571039 -2.7673109 0 1330900 -2.767345 -2.767345 -0.18630636 -0.013218387 -0.2058385 -0.33986219 -2.767345 0 1331000 -2.7673488 -2.7673488 -0.091991943 -0.094074041 0.00038070984 -0.1822825 -2.7673488 0 1331100 -2.7673489 -2.7673489 -0.040265155 -0.040888597 -0.05886239 -0.021044479 -2.7673489 0 1331200 -2.7673489 -2.7673489 -0.00075408004 -0.0013404997 -0.0010438602 0.0001221198 -2.7673489 0 1331244 -2.7673489 -2.7673489 5.2808639e-05 0.00010248821 0.0001008889 -4.4951192e-05 -2.7673489 0 Loop time of 1.25414 on 1 procs for 367 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76731093938 -2.76734887512 -2.76734887512 Force two-norm initial, final = 0.0125797 3.17528e-07 Force max component initial, final = 0.0113067 1.42022e-07 Final line search alpha, max atom move = 0.5 7.10112e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 94.69 Neigh | 0.0019817 | 0.0019817 | 0.0019817 | 0.0 | 0.16 Comm | 0.011901 | 0.011901 | 0.011901 | 0.0 | 0.95 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.04 Other | | 0.052 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331244 -2.7683277 -2.7683277 -3.61858 2.3642943 -3.0525222 -10.167512 -2.7683277 0 1331300 -2.7683807 -2.7683807 0.61369273 0.4941953 0.89781178 0.44907113 -2.7683807 0 1331400 -2.7683842 -2.7683842 0.027117604 0.17287685 0.06632263 -0.15784667 -2.7683842 0 1331500 -2.7683844 -2.7683844 0.044557221 0.039033952 0.071998222 0.02263949 -2.7683844 0 1331600 -2.7683844 -2.7683844 -0.015355896 0.0023206872 0.026590221 -0.074978597 -2.7683844 0 1331700 -2.7683844 -2.7683844 0.0083607893 0.00844205 0.010259526 0.0063807919 -2.7683844 0 1331800 -2.7683844 -2.7683844 0.00064923695 0.00030390165 0.00070873013 0.00093507909 -2.7683844 0 1331888 -2.7683844 -2.7683844 -1.0354226e-05 -1.3314009e-05 -7.6759868e-06 -1.0072683e-05 -2.7683844 0 Loop time of 1.82733 on 1 procs for 644 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7683276668 -2.76838442484 -2.76838442484 Force two-norm initial, final = 0.0155628 2.64142e-08 Force max component initial, final = 0.0140909 1.84448e-08 Final line search alpha, max atom move = 1 1.84448e-08 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7286 | 1.7286 | 1.7286 | 0.0 | 94.59 Neigh | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.11 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 1.28 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.06 Other | | 0.072 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331888 -2.7694379 -2.7694379 -4.1899672 2.2780091 -3.5981978 -11.249713 -2.7694379 0 1331900 -2.7694927 -2.7694927 -0.35470533 0.63496386 -0.5129149 -1.186165 -2.7694927 0 1332000 -2.7695039 -2.7695039 -0.24793814 -0.10927181 -0.29043489 -0.34410771 -2.7695039 0 1332100 -2.7695054 -2.7695054 -0.025341647 -0.081522764 -0.033186555 0.03868438 -2.7695054 0 1332200 -2.7695055 -2.7695055 0.036853396 0.039209097 0.0036933976 0.067657692 -2.7695055 0 1332300 -2.7695055 -2.7695055 -0.00063360636 -0.013330347 0.017565798 -0.0061362701 -2.7695055 0 1332400 -2.7695055 -2.7695055 -0.0056186625 0.0047242208 -0.015838686 -0.0057415228 -2.7695055 0 1332500 -2.7695055 -2.7695055 -0.000188853 -0.00024178027 -0.00020562079 -0.00011915794 -2.7695055 0 1332594 -2.7695055 -2.7695055 -7.3914169e-09 -5.9742459e-07 2.4528573e-07 3.2996461e-07 -2.7695055 0 Loop time of 3.40209 on 1 procs for 706 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7694379143 -2.7695055312 -2.7695055312 Force two-norm initial, final = 0.0171809 2.04126e-08 Force max component initial, final = 0.0155866 3.92917e-09 Final line search alpha, max atom move = 0.5 1.96459e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1495 | 3.1495 | 3.1495 | 0.0 | 92.57 Neigh | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 0.07 Comm | 0.071665 | 0.071665 | 0.071665 | 0.0 | 2.11 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.04 Other | | 0.1769 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1332594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332594 -2.7704951 -2.7704951 -3.920937 3.2586815 -4.4927168 -10.528776 -2.7704951 0 1332600 -2.7705355 -2.7705355 -1.1623537 -1.4981423 -1.0821539 -0.90676477 -2.7705355 0 1332700 -2.7705541 -2.7705541 -0.47596283 -0.64202529 0.071446823 -0.85731001 -2.7705541 0 1332800 -2.7705552 -2.7705552 -0.053442745 -0.047062181 -0.090490369 -0.022775685 -2.7705552 0 1332900 -2.7705552 -2.7705552 -0.037729071 0.013955433 -0.041082141 -0.086060505 -2.7705552 0 1333000 -2.7705552 -2.7705552 -0.0056641866 0.00082701054 -0.013092328 -0.0047272417 -2.7705552 0 1333100 -2.7705552 -2.7705552 -0.003159782 -0.0028508781 -0.0036807216 -0.0029477463 -2.7705552 0 1333200 -2.7705552 -2.7705552 -0.00079940657 -0.00073013016 -0.0010128215 -0.00065526804 -2.7705552 0 1333300 -2.7705552 -2.7705552 1.4968088e-05 -9.5847497e-07 4.0658053e-05 5.2046853e-06 -2.7705552 0 1333317 -2.7705552 -2.7705552 -6.0905871e-06 0.00015209548 2.5977949e-05 -0.00019634519 -2.7705552 0 Loop time of 2.04604 on 1 procs for 723 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77049513872 -2.7705552339 -2.7705552339 Force two-norm initial, final = 0.0169483 3.85372e-07 Force max component initial, final = 0.0145835 2.71973e-07 Final line search alpha, max atom move = 0.5 1.35986e-07 Iterations, force evaluations = 723 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9408 | 1.9408 | 1.9408 | 0.0 | 94.86 Neigh | 0.0030153 | 0.0030153 | 0.0030153 | 0.0 | 0.15 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 1.13 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.05 Other | | 0.07784 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1333317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333317 -2.7712966 -2.7712966 -2.7934536 3.419324 -4.3001124 -7.4995724 -2.7712966 0 1333400 -2.7713285 -2.7713285 0.33553165 0.48379464 0.52858864 -0.0057883349 -2.7713285 0 1333500 -2.7713289 -2.7713289 0.037645096 0.040534742 0.044794411 0.027606135 -2.7713289 0 1333600 -2.7713289 -2.7713289 0.0094527261 0.0040851756 0.0053404218 0.018932581 -2.7713289 0 1333700 -2.7713289 -2.7713289 -0.00046270271 -0.0040046425 -0.001782118 0.0043986524 -2.7713289 0 1333800 -2.7713289 -2.7713289 -0.0016625377 -0.0030146754 -0.0038771747 0.0019042371 -2.7713289 0 1333900 -2.7713289 -2.7713289 0.00038999774 -0.00012541064 0.00021580915 0.0010795947 -2.7713289 0 1334000 -2.7713289 -2.7713289 3.841781e-06 -3.0006813e-05 -4.0642309e-05 8.2174465e-05 -2.7713289 0 1334028 -2.7713289 -2.7713289 -5.5832423e-07 -7.2660555e-06 -1.1272108e-06 6.7182936e-06 -2.7713289 0 Loop time of 2.06799 on 1 procs for 711 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7712966101 -2.77132890475 -2.77132890475 Force two-norm initial, final = 0.0132008 1.72272e-08 Force max component initial, final = 0.0103849 1.00576e-08 Final line search alpha, max atom move = 0.5 5.02882e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9428 | 1.9428 | 1.9428 | 0.0 | 93.95 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.08 Comm | 0.037904 | 0.037904 | 0.037904 | 0.0 | 1.83 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.05 Other | | 0.08445 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334028 -2.7715601 -2.7715601 -0.77763367 4.2714179 -4.2005466 -2.4037723 -2.7715601 0 1334100 -2.7715644 -2.7715644 -0.01682117 0.0024623542 -0.037342953 -0.01558291 -2.7715644 0 1334200 -2.7715645 -2.7715645 -0.0040451106 -0.0061412126 -0.0021238845 -0.0038702348 -2.7715645 0 1334300 -2.7715645 -2.7715645 -0.0013413357 -0.0016128638 -0.0023268205 -8.4322809e-05 -2.7715645 0 1334384 -2.7715645 -2.7715645 1.4052811e-05 6.2800172e-06 1.6191966e-05 1.9686449e-05 -2.7715645 0 Loop time of 0.89184 on 1 procs for 356 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77156009892 -2.77156449591 -2.77156449591 Force two-norm initial, final = 0.00898674 3.2698e-07 Force max component initial, final = 0.0059137 8.45544e-08 Final line search alpha, max atom move = 0.5 4.22772e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.825 | 0.825 | 0.825 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012704 | 0.012704 | 0.012704 | 0.0 | 1.42 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.0534 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334384 -2.7710575 -2.7710575 2.1972245 4.5218674 -3.2535405 5.3233465 -2.7710575 0 1334400 -2.7710698 -2.7710698 0.11289307 -0.5389884 0.19560034 0.68206727 -2.7710698 0 1334500 -2.7710717 -2.7710717 0.0021443831 -0.020880025 0.0086377108 0.018675464 -2.7710717 0 1334600 -2.7710717 -2.7710717 -0.00063014311 -0.0013975728 -0.00032441328 -0.00016844324 -2.7710717 0 1334700 -2.7710717 -2.7710717 -1.7988986e-05 -7.0476751e-06 -1.120793e-05 -3.5711354e-05 -2.7710717 0 1334788 -2.7710717 -2.7710717 -5.1081988e-07 9.3829417e-07 -5.7353441e-07 -1.8972194e-06 -2.7710717 0 Loop time of 1.22359 on 1 procs for 404 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77105749404 -2.77107172725 -2.77107172725 Force two-norm initial, final = 0.0108438 3.16073e-09 Force max component initial, final = 0.0073697 2.62649e-09 Final line search alpha, max atom move = 1 2.62649e-09 Iterations, force evaluations = 404 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 92.83 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Comm | 0.042745 | 0.042745 | 0.042745 | 0.0 | 3.49 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.04331 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1334788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334788 -2.7697527 -2.7697527 4.7180289 4.007435 -2.8603543 13.007006 -2.7697527 0 1334800 -2.7698209 -2.7698209 0.050792059 -0.19087263 -0.19701979 0.54026859 -2.7698209 0 1334900 -2.7698376 -2.7698376 0.068642324 0.21815217 -0.13204211 0.11981691 -2.7698376 0 1335000 -2.7698383 -2.7698383 0.022578656 0.01132212 0.011491333 0.044922514 -2.7698383 0 1335100 -2.7698383 -2.7698383 0.019917173 0.010747643 0.028325779 0.020678097 -2.7698383 0 1335200 -2.7698383 -2.7698383 -0.0047340777 -0.0023371517 -0.0074929489 -0.0043721324 -2.7698383 0 1335300 -2.7698383 -2.7698383 0.0036562175 0.0037610081 0.00049879266 0.0067088517 -2.7698383 0 1335379 -2.7698383 -2.7698383 8.0424299e-05 4.3456951e-05 0.00019145127 6.3646693e-06 -2.7698383 0 Loop time of 1.44305 on 1 procs for 591 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7697526895 -2.76983828491 -2.76983828491 Force two-norm initial, final = 0.019917 2.75284e-07 Force max component initial, final = 0.0180095 2.65199e-07 Final line search alpha, max atom move = 1 2.65199e-07 Iterations, force evaluations = 591 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3356 | 1.3356 | 1.3356 | 0.0 | 92.55 Neigh | 0.017032 | 0.017032 | 0.017032 | 0.0 | 1.18 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 1.61 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0041978 | 0.0041978 | 0.0041978 | 0.0 | 0.29 Other | | 0.06277 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335379 -2.7678715 -2.7678715 6.7224632 2.6951551 -2.0502743 19.522509 -2.7678715 0 1335400 -2.7680352 -2.7680352 -0.15852069 -0.17910045 -0.33208481 0.035623182 -2.7680352 0 1335500 -2.7680509 -2.7680509 0.10041236 -0.050832803 -0.0083226123 0.3603925 -2.7680509 0 1335600 -2.7680517 -2.7680517 0.03641235 0.090201574 0.25039233 -0.23135686 -2.7680517 0 1335700 -2.7680522 -2.7680522 -0.10157233 -0.09236584 -0.16654804 -0.0458031 -2.7680522 0 1335800 -2.7680525 -2.7680525 -0.053597649 -0.043621362 -0.0051334303 -0.11203816 -2.7680525 0 1335900 -2.7680525 -2.7680525 0.017132311 0.007689893 0.027703737 0.016003302 -2.7680525 0 1336000 -2.7680525 -2.7680525 -0.00032040631 0.0031368628 -0.0070214224 0.0029233407 -2.7680525 0 1336100 -2.7680525 -2.7680525 -0.00067630007 -0.0012592995 0.00029682183 -0.0010664225 -2.7680525 0 1336200 -2.7680525 -2.7680525 0.00058015169 -0.0002991169 0.0008415899 0.0011979821 -2.7680525 0 1336268 -2.7680525 -2.7680525 0.00044720917 0.00016398185 0.0007027048 0.00047494085 -2.7680525 0 Loop time of 2.18875 on 1 procs for 889 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76787145558 -2.768052525 -2.768052525 Force two-norm initial, final = 0.0285079 1.23644e-06 Force max component initial, final = 0.0270391 9.73712e-07 Final line search alpha, max atom move = 1 9.73712e-07 Iterations, force evaluations = 889 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0738 | 2.0738 | 2.0738 | 0.0 | 94.75 Neigh | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 0.12 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 1.21 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.05 Other | | 0.0846 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1336268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336268 -2.7656993 -2.7656993 8.3434992 1.660174 -1.164272 24.534596 -2.7656993 0 1336300 -2.7659456 -2.7659456 -0.61483303 -0.73221555 -0.34961681 -0.76266673 -2.7659456 0 1336400 -2.7659641 -2.7659641 -0.23798416 -0.035337626 -0.071499516 -0.60711535 -2.7659641 0 1336500 -2.7659643 -2.7659643 -0.017560034 0.021141588 -0.010664816 -0.063156875 -2.7659643 0 1336600 -2.7659643 -2.7659643 0.0017121003 0.0028523766 0.017830708 -0.015546784 -2.7659643 0 1336700 -2.7659643 -2.7659643 0.0055033234 0.0028345276 -0.011779137 0.02545458 -2.7659643 0 1336800 -2.7659643 -2.7659643 0.0024522373 0.0049457289 0.0086048412 -0.0061938582 -2.7659643 0 1336900 -2.7659643 -2.7659643 0.0014108962 -0.00043530426 -0.0012359167 0.0059039095 -2.7659643 0 1337000 -2.7659643 -2.7659643 0.00018592238 -0.00030305929 -0.00011138335 0.00097220977 -2.7659643 0 1337100 -2.7659643 -2.7659643 0.00019129897 -0.00011575195 -0.00044256818 0.001132217 -2.7659643 0 1337200 -2.7659643 -2.7659643 1.9903403e-05 -1.0677504e-05 -6.4894842e-05 0.00013528256 -2.7659643 0 1337219 -2.7659643 -2.7659643 3.8383702e-05 -4.1162772e-06 2.3011807e-09 0.00011926508 -2.7659643 0 Loop time of 2.25141 on 1 procs for 951 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76569927561 -2.7659643217 -2.7659643217 Force two-norm initial, final = 0.0353822 1.70157e-07 Force max component initial, final = 0.0339949 1.65235e-07 Final line search alpha, max atom move = 1 1.65235e-07 Iterations, force evaluations = 951 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1101 | 2.1101 | 2.1101 | 0.0 | 93.72 Neigh | 0.0033498 | 0.0033498 | 0.0033498 | 0.0 | 0.15 Comm | 0.029928 | 0.029928 | 0.029928 | 0.0 | 1.33 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.07 Other | | 0.1062 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1337219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337219 -2.7635173 -2.7635173 9.1330029 1.1476948 -0.20751057 26.458825 -2.7635173 0 1337300 -2.7638108 -2.7638108 0.030601374 0.56088277 -0.31964438 -0.14943427 -2.7638108 0 1337400 -2.7638151 -2.7638151 0.063270434 0.2442458 0.089704886 -0.14413938 -2.7638151 0 1337500 -2.7638152 -2.7638152 -0.010943149 0.091868354 -0.066627149 -0.05807065 -2.7638152 0 1337600 -2.7638152 -2.7638152 -0.0082601703 -0.023405524 -0.0098960305 0.0085210432 -2.7638152 0 1337700 -2.7638152 -2.7638152 0.0051473243 -0.0021285074 0.011785583 0.005784897 -2.7638152 0 1337800 -2.7638152 -2.7638152 3.6473901e-05 -6.6069194e-05 7.7482284e-05 9.8008613e-05 -2.7638152 0 1337817 -2.7638152 -2.7638152 -1.4722106e-05 -6.9461132e-05 3.3772361e-05 -8.4775469e-06 -2.7638152 0 Loop time of 1.42178 on 1 procs for 598 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 = -2.76351733261 -2.76381519576 -2.76381519576 Force two-norm initial, final = 0.038047 1.10856e-07 Force max component initial, final = 0.0366801 9.63618e-08 Final line search alpha, max atom move = 1 9.63618e-08 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 94.10 Neigh | 0.0056469 | 0.0056469 | 0.0056469 | 0.0 | 0.40 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 1.36 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.058 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1337817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337817 -2.7614865 -2.7614865 8.6404767 0.10506801 -0.14775879 25.964121 -2.7614865 0 1337900 -2.761766 -2.761766 0.80511898 1.3039532 0.91158555 0.19981819 -2.761766 0 1338000 -2.7617674 -2.7617674 -0.078732012 -0.15458234 -0.092679053 0.011065359 -2.7617674 0 1338100 -2.7617675 -2.7617675 -0.00017698117 0.01903199 0.012723479 -0.032286413 -2.7617675 0 1338200 -2.7617675 -2.7617675 0.0039812376 0.00070199413 0.0060374311 0.0052042874 -2.7617675 0 1338300 -2.7617675 -2.7617675 0.001649386 0.00067570095 0.0033950916 0.00087736554 -2.7617675 0 1338400 -2.7617675 -2.7617675 0.00018385223 0.00014178177 0.00035086595 5.8908963e-05 -2.7617675 0 1338500 -2.7617675 -2.7617675 2.8961132e-07 3.3346152e-07 4.8482818e-07 5.0544248e-08 -2.7617675 0 1338522 -2.7617675 -2.7617675 -1.5337432e-08 1.2433088e-07 -5.6014197e-08 -1.1432897e-07 -2.7617675 0 Loop time of 1.82849 on 1 procs for 705 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76148646734 -2.76176752022 -2.76176752022 Force two-norm initial, final = 0.0372819 3.10315e-10 Force max component initial, final = 0.0360158 1.72583e-10 Final line search alpha, max atom move = 0.5 8.62917e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7336 | 1.7336 | 1.7336 | 0.0 | 94.81 Neigh | 0.0048549 | 0.0048549 | 0.0048549 | 0.0 | 0.27 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 1.19 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.05 Other | | 0.0672 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 11 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338522 -2.7596798 -2.7596798 8.2455644 -0.21395757 0.28873457 24.661916 -2.7596798 0 1338600 -2.7599254 -2.7599254 -0.12335773 -0.01769821 -0.027961881 -0.3244131 -2.7599254 0 1338700 -2.7599267 -2.7599267 -0.035254123 -0.13087941 0.061490471 -0.036373433 -2.7599267 0 1338800 -2.7599267 -2.7599267 -0.0050732963 -0.0078267438 -0.010634057 0.0032409122 -2.7599267 0 1338900 -2.7599267 -2.7599267 0.00060699656 0.00037233133 -0.00083327809 0.0022819364 -2.7599267 0 1339000 -2.7599267 -2.7599267 -6.5215071e-06 -7.5495156e-06 -1.5044247e-05 3.0292411e-06 -2.7599267 0 1339100 -2.7599267 -2.7599267 -4.906059e-06 -7.3532605e-06 -3.1756289e-06 -4.1892877e-06 -2.7599267 0 1339200 -2.7599267 -2.7599267 -9.8905146e-08 6.9003391e-08 -6.4904522e-08 -3.0081431e-07 -2.7599267 0 1339228 -2.7599267 -2.7599267 8.0223942e-11 -2.2120183e-10 6.24177e-10 -1.6230335e-10 -2.7599267 0 Loop time of 2.17615 on 1 procs for 706 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75967981175 -2.75992671888 -2.75992671888 Force two-norm initial, final = 0.0353643 1.90303e-11 Force max component initial, final = 0.0342294 3.68835e-12 Final line search alpha, max atom move = 0.5 1.84418e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0127 | 2.0127 | 2.0127 | 0.0 | 92.49 Neigh | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.09 Comm | 0.035162 | 0.035162 | 0.035162 | 0.0 | 1.62 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.05 Other | | 0.125 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1339228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339228 -2.7581206 -2.7581206 6.9350032 -0.88688502 0.13868911 21.553205 -2.7581206 0 1339300 -2.7583072 -2.7583072 -0.17685549 -0.092214755 0.12757475 -0.56592647 -2.7583072 0 1339400 -2.7583129 -2.7583129 0.062832669 0.37743847 -0.035274506 -0.15366596 -2.7583129 0 1339500 -2.7583131 -2.7583131 0.043641621 0.046905808 0.071543773 0.012475281 -2.7583131 0 1339600 -2.7583131 -2.7583131 0.017302286 0.016026599 0.020274024 0.015606235 -2.7583131 0 1339700 -2.7583131 -2.7583131 0.014721831 -0.0081784939 0.0035572713 0.048786716 -2.7583131 0 1339800 -2.7583131 -2.7583131 -5.049944e-05 8.2450178e-05 5.0366258e-05 -0.00028431476 -2.7583131 0 1339900 -2.7583131 -2.7583131 -1.0201285e-05 -0.00043659851 -0.00059355221 0.00099954687 -2.7583131 0 1339915 -2.7583131 -2.7583131 5.0845908e-06 -7.4785107e-05 -0.00013937359 0.00022941247 -2.7583131 0 Loop time of 1.95993 on 1 procs for 687 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75812059568 -2.75831314036 -2.75831314036 Force two-norm initial, final = 0.0309466 4.00401e-07 Force max component initial, final = 0.029932 3.1859e-07 Final line search alpha, max atom move = 1 3.1859e-07 Iterations, force evaluations = 687 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8214 | 1.8214 | 1.8214 | 0.0 | 92.93 Neigh | 0.020248 | 0.020248 | 0.020248 | 0.0 | 1.03 Comm | 0.035921 | 0.035921 | 0.035921 | 0.0 | 1.83 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.08135 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1339915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339915 -2.7567901 -2.7567901 5.5776151 -1.3736477 -0.03537706 18.14187 -2.7567901 0 1340000 -2.7569313 -2.7569313 -0.043570061 -0.069526787 0.091897269 -0.15308066 -2.7569313 0 1340100 -2.7569327 -2.7569327 -0.055462864 -0.048470974 -0.060405768 -0.05751185 -2.7569327 0 1340200 -2.7569328 -2.7569328 -0.0067559931 -0.0047288241 -0.018985223 0.0034460674 -2.7569328 0 1340300 -2.7569328 -2.7569328 0.013411242 -0.01804472 0.0039352699 0.054343178 -2.7569328 0 1340400 -2.7569328 -2.7569328 0.003050374 0.003007559 0.0025734624 0.0035701007 -2.7569328 0 1340500 -2.7569328 -2.7569328 0.0043909667 0.0076970323 0.0058611134 -0.00038524573 -2.7569328 0 1340576 -2.7569328 -2.7569328 0.00033551686 0.0002931034 0.00032089527 0.00039255189 -2.7569328 0 Loop time of 1.57899 on 1 procs for 661 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75679012345 -2.75693283781 -2.75693283781 Force two-norm initial, final = 0.0261235 8.14911e-07 Force max component initial, final = 0.0252074 5.4543e-07 Final line search alpha, max atom move = 1 5.4543e-07 Iterations, force evaluations = 661 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 93.17 Neigh | 0.0032821 | 0.0032821 | 0.0032821 | 0.0 | 0.21 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 1.82 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.05 Other | | 0.07491 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1340576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340576 -2.7556898 -2.7556898 4.5667052 -1.3806713 -0.041500666 15.122288 -2.7556898 0 1340600 -2.7557791 -2.7557791 0.95676363 1.1533351 0.91026976 0.80668599 -2.7557791 0 1340700 -2.7557889 -2.7557889 0.11951226 0.09224306 0.11120342 0.15509029 -2.7557889 0 1340800 -2.7557891 -2.7557891 0.038816898 0.038024968 0.050699228 0.027726497 -2.7557891 0 1340900 -2.7557891 -2.7557891 0.010990844 0.016159803 0.018794981 -0.0019822524 -2.7557891 0 1341000 -2.7557891 -2.7557891 0.0024072808 -0.011569897 -0.004311384 0.023103123 -2.7557891 0 1341100 -2.7557891 -2.7557891 0.00026460051 0.00045155358 0.00027612698 6.6120969e-05 -2.7557891 0 1341178 -2.7557891 -2.7557891 8.7874558e-06 0.0001030928 0.00010923026 -0.00018596069 -2.7557891 0 Loop time of 1.38176 on 1 procs for 602 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75568975233 -2.75578914634 -2.75578914634 Force two-norm initial, final = 0.021803 3.42039e-07 Force max component initial, final = 0.0210213 2.58499e-07 Final line search alpha, max atom move = 1 2.58499e-07 Iterations, force evaluations = 602 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2847 | 1.2847 | 1.2847 | 0.0 | 92.98 Neigh | 0.003247 | 0.003247 | 0.003247 | 0.0 | 0.23 Comm | 0.017422 | 0.017422 | 0.017422 | 0.0 | 1.26 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.07551 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1341178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341178 -2.7548012 -2.7548012 3.9615758 -0.97220097 0.14714373 12.709785 -2.7548012 0 1341200 -2.7548605 -2.7548605 0.10888037 -0.82594629 -0.47578393 1.6283713 -2.7548605 0 1341300 -2.7548697 -2.7548697 0.15807031 0.11367489 0.28691273 0.073623309 -2.7548697 0 1341400 -2.7548698 -2.7548698 -0.01753624 0.014419021 -0.068524768 0.0014970282 -2.7548698 0 1341500 -2.7548698 -2.7548698 -0.00010923103 -0.010481655 0.018853834 -0.0086998714 -2.7548698 0 1341600 -2.7548698 -2.7548698 -0.0038705826 -0.0028450376 -0.0064831924 -0.0022835177 -2.7548698 0 1341700 -2.7548699 -2.7548699 -0.0025584079 -0.0014552383 -0.0026722813 -0.0035477041 -2.7548699 0 1341774 -2.7548699 -2.7548699 -8.9495473e-05 -0.00028821386 -1.0240718e-05 2.9968162e-05 -2.7548699 0 Loop time of 2.23628 on 1 procs for 596 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75480115991 -2.75486985047 -2.75486985047 Force two-norm initial, final = 0.0182728 4.32962e-07 Force max component initial, final = 0.0176742 4.00931e-07 Final line search alpha, max atom move = 1 4.00931e-07 Iterations, force evaluations = 596 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1072 | 2.1072 | 2.1072 | 0.0 | 94.23 Neigh | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.07 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 1.20 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.04 Other | | 0.0997 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341774 -2.7541208 -2.7541208 3.0359463 -0.81309994 0.1173639 9.8035749 -2.7541208 0 1341800 -2.7541588 -2.7541588 -0.30601829 -0.059880162 -0.18708438 -0.67109031 -2.7541588 0 1341900 -2.7541618 -2.7541618 -0.087726214 0.058248735 -0.14852277 -0.17290461 -2.7541618 0 1342000 -2.7541622 -2.7541622 -0.028405558 0.049992157 0.060243934 -0.19545276 -2.7541622 0 1342100 -2.7541623 -2.7541623 -0.014018488 0.026069433 0.0031920252 -0.071316923 -2.7541623 0 1342200 -2.7541623 -2.7541623 -0.00014573735 0.0061505899 -0.002282054 -0.004305748 -2.7541623 0 1342300 -2.7541623 -2.7541623 -0.0010070325 -0.0011320921 -0.00045416808 -0.0014348374 -2.7541623 0 1342400 -2.7541623 -2.7541623 -0.00012558064 -0.00018073223 -0.00013076976 -6.5239935e-05 -2.7541623 0 1342500 -2.7541623 -2.7541623 4.3077246e-08 -1.4628949e-06 1.6368794e-06 -4.4752724e-08 -2.7541623 0 1342549 -2.7541623 -2.7541623 5.6507187e-07 1.6818276e-07 8.7807709e-07 6.4895578e-07 -2.7541623 0 Loop time of 2.12336 on 1 procs for 775 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75412083955 -2.75416228086 -2.75416228086 Force two-norm initial, final = 0.0140994 1.66968e-09 Force max component initial, final = 0.0136372 1.22173e-09 Final line search alpha, max atom move = 1 1.22173e-09 Iterations, force evaluations = 775 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9863 | 1.9863 | 1.9863 | 0.0 | 93.54 Neigh | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.08 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 1.20 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.06 Other | | 0.1084 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342549 -2.753635 -2.753635 2.1568776 -0.6094299 0.082767283 6.9972953 -2.753635 0 1342600 -2.7536556 -2.7536556 -0.066812465 0.18416737 -0.52966445 0.14505969 -2.7536556 0 1342700 -2.7536564 -2.7536564 -0.0060426622 -0.027049381 -0.0015400081 0.010461403 -2.7536564 0 1342800 -2.7536564 -2.7536564 -0.00034286073 0.0015240761 -0.0022235514 -0.0003291068 -2.7536564 0 1342900 -2.7536564 -2.7536564 -9.1485553e-05 -1.4276888e-05 -3.9798164e-05 -0.00022038161 -2.7536564 0 1342904 -2.7536564 -2.7536564 1.7120707e-07 -3.7868004e-06 5.193213e-06 -8.9279142e-07 -2.7536564 0 Loop time of 0.82448 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 = -2.75363499877 -2.75365643918 -2.75365643918 Force two-norm initial, final = 0.0100658 1.47074e-07 Force max component initial, final = 0.00973606 4.07573e-08 Final line search alpha, max atom move = 0.5 2.03787e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7767 | 0.7767 | 0.7767 | 0.0 | 94.20 Neigh | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.10 Comm | 0.011349 | 0.011349 | 0.011349 | 0.0 | 1.38 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.07 Other | | 0.03496 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1342904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342904 -2.7533362 -2.7533362 1.3194383 -0.38115265 0.046262081 4.2932055 -2.7533362 0 1343000 -2.7533444 -2.7533444 0.0047233763 -0.0054185851 -0.011343433 0.030932148 -2.7533444 0 1343100 -2.7533444 -2.7533444 0.022040748 0.022988979 0.021458594 0.021674671 -2.7533444 0 1343200 -2.7533444 -2.7533444 0.0017311604 0.0065597735 0.0081416835 -0.0095079757 -2.7533444 0 1343300 -2.7533444 -2.7533444 -0.0016179149 -0.0050148891 -0.0017860152 0.0019471595 -2.7533444 0 1343400 -2.7533444 -2.7533444 -0.00080515312 -0.00013419857 -0.00057225035 -0.0017090105 -2.7533444 0 1343500 -2.7533444 -2.7533444 0.00013660833 0.00061804271 4.3967876e-05 -0.00025218559 -2.7533444 0 1343515 -2.7533444 -2.7533444 -0.00014112759 -0.00012747725 9.3186074e-05 -0.00038909159 -2.7533444 0 Loop time of 1.43744 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75333621724 -2.7533444227 -2.7533444227 Force two-norm initial, final = 0.00617632 6.38828e-07 Force max component initial, final = 0.00597469 5.41485e-07 Final line search alpha, max atom move = 1 5.41485e-07 Iterations, force evaluations = 611 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3592 | 1.3592 | 1.3592 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 1.27 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.05 Other | | 0.05903 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343515 -2.7532198 -2.7532198 0.51629161 -0.14274403 0.0095283495 1.6820905 -2.7532198 0 1343600 -2.753221 -2.753221 0.04719505 0.055134831 0.0012895972 0.085160722 -2.753221 0 1343700 -2.7532211 -2.7532211 0.0041647706 0.0033544387 0.0097880648 -0.00064819159 -2.7532211 0 1343800 -2.7532211 -2.7532211 -0.0017000818 -0.00072502133 0.00079408289 -0.005169307 -2.7532211 0 1343870 -2.7532211 -2.7532211 -7.9093479e-08 -3.3881122e-06 4.762008e-06 -1.6111762e-06 -2.7532211 0 Loop time of 0.840434 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 = -2.75321979203 -2.7532210755 -2.7532210755 Force two-norm initial, final = 0.00241903 1.02928e-07 Force max component initial, final = 0.00234117 2.06936e-08 Final line search alpha, max atom move = 0.5 1.03468e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79171 | 0.79171 | 0.79171 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 1.40 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.07 Other | | 0.03625 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1343870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343870 -2.7532839 -2.7532839 -0.26040844 0.094350628 -0.026869217 -0.84870674 -2.7532839 0 1343900 -2.7532842 -2.7532842 0.15994772 0.19689278 0.19972621 0.083224151 -2.7532842 0 1344000 -2.7532843 -2.7532843 0.019250108 0.034483268 0.0061620551 0.017105002 -2.7532843 0 1344100 -2.7532843 -2.7532843 0.0012889765 0.0017109672 0.00036114245 0.0017948198 -2.7532843 0 1344200 -2.7532843 -2.7532843 0.0027907468 0.0011167466 0.0032654865 0.0039900072 -2.7532843 0 1344226 -2.7532843 -2.7532843 -3.4616228e-07 -2.5191508e-08 -1.5586764e-06 5.4538109e-07 -2.7532843 0 Loop time of 0.865285 on 1 procs for 356 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.753283949 -2.75328428085 -2.75328428085 Force two-norm initial, final = 0.00122388 8.15608e-08 Force max component initial, final = 0.0011813 1.6519e-08 Final line search alpha, max atom move = 0.5 8.25951e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81991 | 0.81991 | 0.81991 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010708 | 0.010708 | 0.010708 | 0.0 | 1.24 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.06 Other | | 0.03407 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1344226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344226 -2.7535299 -2.7535299 -1.0193421 0.31951549 -0.062140067 -3.3154018 -2.7535299 0 1344300 -2.7535349 -2.7535349 -0.03004772 -0.046224403 -0.022072386 -0.021846371 -2.7535349 0 1344400 -2.753535 -2.753535 -0.0042222611 -0.0050710414 -0.0012864992 -0.0063092428 -2.753535 0 1344500 -2.7535351 -2.7535351 -0.0036093978 -0.0084807946 0.0026644947 -0.0050118935 -2.7535351 0 1344600 -2.7535351 -2.7535351 0.00042938646 0.00012123058 0.00072046434 0.00044646446 -2.7535351 0 1344683 -2.7535351 -2.7535351 4.124841e-05 0.00014755308 -0.00014103576 0.00011722791 -2.7535351 0 Loop time of 1.06751 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75352988921 -2.7535350547 -2.7535350547 Force two-norm initial, final = 0.00477299 4.2071e-07 Force max component initial, final = 0.00461456 2.05352e-07 Final line search alpha, max atom move = 0.5 1.02676e-07 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 1.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.07 Other | | 0.04586 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1344683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344683 -2.7539618 -2.7539618 -1.7679862 0.52328554 -0.095888634 -5.7313555 -2.7539618 0 1344700 -2.7539753 -2.7539753 0.38247907 -0.25866676 1.2923124 0.11379156 -2.7539753 0 1344800 -2.7539775 -2.7539775 0.0757582 0.026329585 0.24315698 -0.042211961 -2.7539775 0 1344900 -2.7539775 -2.7539775 0.0021525516 0.0043445478 -0.0023817453 0.0044948525 -2.7539775 0 1345000 -2.7539775 -2.7539775 0.002517729 -0.00271143 0.00098085715 0.0092837598 -2.7539775 0 1345047 -2.7539775 -2.7539775 -1.4101423e-07 -7.6517466e-06 -1.6968303e-06 8.9255342e-06 -2.7539775 0 Loop time of 0.880521 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 = linesearch alpha is zero Energy initial, next-to-last, final = -2.75396175418 -2.75397749644 -2.75397749644 Force two-norm initial, final = 0.00824751 2.0194e-07 Force max component initial, final = 0.00797647 5.69054e-08 Final line search alpha, max atom move = 0.5 2.84527e-08 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83012 | 0.83012 | 0.83012 | 0.0 | 94.28 Neigh | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.14 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 1.33 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.06 Other | | 0.03686 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1345047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345047 -2.7545864 -2.7545864 -2.5128848 0.69500396 -0.12663687 -8.1070215 -2.7545864 0 1345100 -2.7546168 -2.7546168 -0.32466977 -0.42864187 -0.099495505 -0.44587195 -2.7546168 0 1345200 -2.7546185 -2.7546185 0.1805863 0.31986273 0.086265849 0.1356303 -2.7546185 0 1345300 -2.7546186 -2.7546186 -0.0018960211 -0.013528499 -0.0028902188 0.010730655 -2.7546186 0 1345400 -2.7546186 -2.7546186 -0.0097554247 0.043029295 -0.014431141 -0.057864428 -2.7546186 0 1345500 -2.7546186 -2.7546186 -0.0098661584 -0.01863053 -7.0468379e-05 -0.010897477 -2.7546186 0 1345600 -2.7546186 -2.7546186 0.00066772748 -0.0002652536 0.0025518886 -0.00028345253 -2.7546186 0 1345700 -2.7546186 -2.7546186 0.00016762239 0.00057413257 0.00028819801 -0.00035946342 -2.7546186 0 1345759 -2.7546186 -2.7546186 2.7773683e-06 -6.378157e-05 -2.8034241e-05 0.00010014792 -2.7546186 0 Loop time of 1.74549 on 1 procs for 712 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 = -2.75458642967 -2.75461856851 -2.75461856851 Force two-norm initial, final = 0.0116613 2.09942e-07 Force max component initial, final = 0.0112809 1.39355e-07 Final line search alpha, max atom move = 0.5 6.96775e-08 Iterations, force evaluations = 712 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6471 | 1.6471 | 1.6471 | 0.0 | 94.36 Neigh | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Comm | 0.023555 | 0.023555 | 0.023555 | 0.0 | 1.35 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.07 Other | | 0.07268 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345759 -2.7554131 -2.7554131 -3.2581567 0.82336695 -0.15283186 -10.445005 -2.7554131 0 1345800 -2.7554652 -2.7554652 -0.36593798 0.045793527 -0.92735239 -0.21625507 -2.7554652 0 1345900 -2.7554676 -2.7554676 -0.047031369 -0.012562427 -0.071877021 -0.056654658 -2.7554676 0 1346000 -2.7554676 -2.7554676 0.00016750344 0.0047153267 -0.0014891951 -0.0027236213 -2.7554676 0 1346096 -2.7554676 -2.7554676 0.00013342097 0.00031386622 -0.00027140118 0.00035779785 -2.7554676 0 Loop time of 0.829092 on 1 procs for 337 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 = -2.75541309181 -2.75546758256 -2.75546758256 Force two-norm initial, final = 0.0150176 1.08462e-06 Force max component initial, final = 0.0145308 4.97758e-07 Final line search alpha, max atom move = 1 4.97758e-07 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78248 | 0.78248 | 0.78248 | 0.0 | 94.38 Neigh | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.14 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 1.28 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.05 Other | | 0.03431 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346096 -2.7564575 -2.7564575 -3.6576025 1.3517244 -0.11009201 -12.21444 -2.7564575 0 1346100 -2.7565078 -2.7565078 -5.4791188 -9.3944507 -0.043221467 -6.9996844 -2.7565078 0 1346200 -2.7565342 -2.7565342 0.37762994 0.68198208 0.16367374 0.287234 -2.7565342 0 1346300 -2.7565364 -2.7565364 -0.013708062 -0.027309543 -0.17227798 0.15846334 -2.7565364 0 1346400 -2.7565367 -2.7565367 0.020675492 -0.043833273 -0.057361662 0.16322141 -2.7565367 0 1346500 -2.7565367 -2.7565367 -0.021393706 -0.016617659 -0.016467754 -0.031095703 -2.7565367 0 1346600 -2.7565368 -2.7565368 -0.0057625088 -0.0046242608 -0.003877577 -0.0087856887 -2.7565368 0 1346681 -2.7565368 -2.7565368 -0.00010740444 -3.1468324e-05 -5.7904735e-05 -0.00023284027 -2.7565368 0 Loop time of 1.45708 on 1 procs for 585 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 = -2.75645745827 -2.75653675326 -2.75653675326 Force two-norm initial, final = 0.0176451 3.46419e-07 Force max component initial, final = 0.0169873 3.23827e-07 Final line search alpha, max atom move = 1 3.23827e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 94.40 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.08 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 1.31 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.06036 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1346681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346681 -2.7577254 -2.7577254 -4.7519372 0.87057624 -0.17800299 -14.948385 -2.7577254 0 1346700 -2.7578297 -2.7578297 0.15281765 0.91712874 -0.34481988 -0.11385592 -2.7578297 0 1346800 -2.7578404 -2.7578404 0.22221463 0.82902465 -0.13416899 -0.028211769 -2.7578404 0 1346900 -2.757842 -2.757842 0.027538882 0.14384958 -0.10970865 0.048475722 -2.757842 0 1347000 -2.7578421 -2.7578421 -0.0065412328 0.052661749 -0.033637401 -0.038648046 -2.7578421 0 1347100 -2.7578421 -2.7578421 -0.025715602 -0.030266167 0.0039190596 -0.050799698 -2.7578421 0 1347200 -2.7578421 -2.7578421 0.0011010459 0.00090949844 0.00069175528 0.0017018841 -2.7578421 0 1347300 -2.7578421 -2.7578421 -9.1757325e-05 -0.0001724504 -0.00014818604 4.5364471e-05 -2.7578421 0 1347387 -2.7578421 -2.7578421 -6.751565e-10 -1.1021511e-07 8.0343247e-08 2.7846391e-08 -2.7578421 0 Loop time of 1.66255 on 1 procs for 706 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 = -2.75772542248 -2.75784213678 -2.75784213678 Force two-norm initial, final = 0.0214679 3.47645e-09 Force max component initial, final = 0.0207824 7.99718e-10 Final line search alpha, max atom move = 0.5 3.99859e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.571 | 1.571 | 1.571 | 0.0 | 94.50 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 1.32 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.0677 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1347387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347387 -2.7592267 -2.7592267 -5.1188989 1.2749328 -0.128535 -16.503095 -2.7592267 0 1347400 -2.7593494 -2.7593494 -1.6797717 -1.0867879 -1.3032542 -2.6492729 -2.7593494 0 1347500 -2.7593781 -2.7593781 -0.16479992 0.49041175 -0.5264401 -0.45837141 -2.7593781 0 1347600 -2.75938 -2.75938 -0.1270751 -0.12772807 -0.20787392 -0.045623299 -2.75938 0 1347700 -2.7593801 -2.7593801 -0.026697885 -0.035522378 -0.0016046015 -0.042966674 -2.7593801 0 1347800 -2.7593801 -2.7593801 -0.027536504 0.014823065 0.0014311264 -0.098863704 -2.7593801 0 1347900 -2.7593801 -2.7593801 0.0035491938 0.0061402836 0.0063422982 -0.0018350005 -2.7593801 0 1348000 -2.7593801 -2.7593801 0.00033103356 0.0001797241 0.00025733752 0.00055603907 -2.7593801 0 1348100 -2.7593801 -2.7593801 8.2090472e-06 1.035601e-05 2.3498516e-05 -9.2273844e-06 -2.7593801 0 1348103 -2.7593801 -2.7593801 1.1196633e-08 8.4886454e-07 -5.646353e-07 -2.5063935e-07 -2.7593801 0 Loop time of 1.65867 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 = -2.75922668405 -2.75938011165 -2.75938011165 Force two-norm initial, final = 0.0237682 5.16403e-09 Force max component initial, final = 0.0229339 1.17898e-09 Final line search alpha, max atom move = 0.5 5.8949e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5657 | 1.5657 | 1.5657 | 0.0 | 94.40 Neigh | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.12 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 1.30 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.06819 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348103 -2.7609737 -2.7609737 -5.9924296 0.85486834 0.006040414 -18.838197 -2.7609737 0 1348200 -2.7611653 -2.7611653 0.25482678 0.096835911 0.52936816 0.13827625 -2.7611653 0 1348300 -2.7611675 -2.7611675 0.058001697 0.12194883 0.022933191 0.029123066 -2.7611675 0 1348400 -2.7611676 -2.7611676 0.073453177 0.049319191 0.13105599 0.039984346 -2.7611676 0 1348500 -2.7611676 -2.7611676 -0.00054675305 -0.0041375283 -0.00081754389 0.003314813 -2.7611676 0 1348600 -2.7611676 -2.7611676 -3.0825306e-05 -0.00016727182 -0.00010732717 0.00018212308 -2.7611676 0 1348700 -2.7611676 -2.7611676 -6.4810123e-07 -2.5724589e-06 -4.5073379e-06 5.1354931e-06 -2.7611676 0 1348783 -2.7611676 -2.7611676 -5.409569e-07 -9.5799796e-07 -7.0880518e-07 4.3932454e-08 -2.7611676 0 Loop time of 1.68449 on 1 procs for 680 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 = -2.76097370045 -2.76116763325 -2.76116763325 Force two-norm initial, final = 0.0270474 1.65782e-09 Force max component initial, final = 0.026166 1.32981e-09 Final line search alpha, max atom move = 1 1.32981e-09 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5961 | 1.5961 | 1.5961 | 0.0 | 94.75 Neigh | 0.0020061 | 0.0020061 | 0.0020061 | 0.0 | 0.12 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 1.20 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.06532 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348783 -2.7629455 -2.7629455 -7.2780179 -0.87620238 -0.047121992 -20.910729 -2.7629455 0 1348800 -2.7631463 -2.7631463 1.0059571 1.036108 1.1369757 0.84478764 -2.7631463 0 1348900 -2.7631817 -2.7631817 -0.24917364 -0.060418368 -0.37194952 -0.31515303 -2.7631817 0 1349000 -2.7631831 -2.7631831 -0.085551365 -0.17285677 -0.088482104 0.0046847749 -2.7631831 0 1349100 -2.7631835 -2.7631835 -0.10880431 -0.18805597 -0.10627299 -0.032083977 -2.7631835 0 1349200 -2.7631838 -2.7631838 -0.031607499 -0.017819943 -0.0058369503 -0.071165604 -2.7631838 0 1349300 -2.7631838 -2.7631838 -0.0015460863 -0.0011532434 -0.0013939724 -0.0020910432 -2.7631838 0 1349400 -2.7631838 -2.7631838 -0.00041441816 -0.00044051609 -0.00034656966 -0.00045616872 -2.7631838 0 1349489 -2.7631838 -2.7631838 3.5620475e-09 4.8073355e-06 -4.0430078e-06 -7.5364161e-07 -2.7631838 0 Loop time of 1.6229 on 1 procs for 706 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 = -2.76294551292 -2.76318384343 -2.76318384343 Force two-norm initial, final = 0.0299942 3.99507e-08 Force max component initial, final = 0.0290292 8.07029e-09 Final line search alpha, max atom move = 0.5 4.03514e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 94.37 Neigh | 0.0027528 | 0.0027528 | 0.0027528 | 0.0 | 0.17 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 1.29 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.05 Other | | 0.06662 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1349489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349489 -2.7650947 -2.7650947 -7.2950768 -0.99105887 0.24140879 -21.13558 -2.7650947 0 1349500 -2.7653008 -2.7653008 0.25426546 0.51703812 -0.63061292 0.87637116 -2.7653008 0 1349600 -2.7653473 -2.7653473 0.21589471 -0.0037168352 -0.0056013011 0.65700225 -2.7653473 0 1349700 -2.7653482 -2.7653482 0.11189974 0.101227 0.092606514 0.14186572 -2.7653482 0 1349800 -2.7653483 -2.7653483 0.05035519 0.05966139 0.061614851 0.02978933 -2.7653483 0 1349900 -2.7653483 -2.7653483 0.011869455 0.019774156 0.0035524984 0.012281711 -2.7653483 0 1350000 -2.7653483 -2.7653483 0.0039882341 0.017046035 -0.0082908685 0.003209536 -2.7653483 0 1350100 -2.7653483 -2.7653483 -0.00090552762 0.0035147505 -0.00015599694 -0.0060753365 -2.7653483 0 1350200 -2.7653483 -2.7653483 -4.5766273e-05 0.00026777065 -0.00024408304 -0.00016098642 -2.7653483 0 1350256 -2.7653483 -2.7653483 1.8955703e-06 1.5434223e-05 -9.6534513e-07 -8.7821668e-06 -2.7653483 0 Loop time of 1.89649 on 1 procs for 767 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76509474575 -2.76534829913 -2.76534829913 Force two-norm initial, final = 0.0303712 3.34226e-08 Force max component initial, final = 0.0293234 2.13985e-08 Final line search alpha, max atom move = 0.5 1.06992e-08 Iterations, force evaluations = 767 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7956 | 1.7956 | 1.7956 | 0.0 | 94.68 Neigh | 0.002625 | 0.002625 | 0.002625 | 0.0 | 0.14 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 1.26 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.06 Other | | 0.07307 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350256 -2.7672722 -2.7672722 -7.0601812 -1.1157911 0.43290275 -20.497655 -2.7672722 0 1350300 -2.7675038 -2.7675038 -1.6034849 -1.6005216 -1.5525888 -1.6573445 -2.7675038 0 1350400 -2.767514 -2.767514 0.080221664 0.059092132 0.13170019 0.049872668 -2.767514 0 1350500 -2.7675144 -2.7675144 0.0061283609 -0.010295944 0.078007376 -0.04932635 -2.7675144 0 1350600 -2.7675144 -2.7675144 -0.0013562024 -2.7913634e-05 0.0014955997 -0.0055362932 -2.7675144 0 1350700 -2.7675144 -2.7675144 7.1891737e-05 0.00016918948 -5.7540503e-06 5.2239786e-05 -2.7675144 0 1350800 -2.7675144 -2.7675144 -4.1610172e-06 1.4338738e-05 2.2236929e-05 -4.9058718e-05 -2.7675144 0 1350900 -2.7675144 -2.7675144 -1.7890596e-07 -2.0322679e-07 -1.4591689e-07 -1.8757419e-07 -2.7675144 0 1350906 -2.7675144 -2.7675144 6.7330945e-08 -2.8563851e-08 -1.9603955e-08 2.5016064e-07 -2.7675144 0 Loop time of 1.59734 on 1 procs for 650 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76727221955 -2.76751444721 -2.76751444721 Force two-norm initial, final = 0.0294852 3.99393e-10 Force max component initial, final = 0.0284214 3.46895e-10 Final line search alpha, max atom move = 1 3.46895e-10 Iterations, force evaluations = 650 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 94.91 Neigh | 0.0022218 | 0.0022218 | 0.0022218 | 0.0 | 0.14 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 1.18 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.04 Other | | 0.0594 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1350906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350906 -2.7692731 -2.7692731 -6.3728488 -2.3052927 1.3076815 -18.120935 -2.7692731 0 1351000 -2.7694601 -2.7694601 0.1171239 0.71304729 0.060104693 -0.42178029 -2.7694601 0 1351100 -2.7694633 -2.7694633 -0.16378186 -0.32488155 -0.15023453 -0.016229504 -2.7694633 0 1351200 -2.7694634 -2.7694634 0.041376049 0.053082674 0.014722736 0.056322736 -2.7694634 0 1351300 -2.7694634 -2.7694634 -0.023724003 0.024367092 -0.061026653 -0.034512447 -2.7694634 0 1351400 -2.7694634 -2.7694634 -0.00025034019 -0.00035545845 -0.00042029585 2.4733725e-05 -2.7694634 0 1351500 -2.7694634 -2.7694634 -1.6883567e-06 -1.6393715e-06 -8.3131843e-07 -2.5943803e-06 -2.7694634 0 1351600 -2.7694634 -2.7694634 -5.8142667e-07 -1.3277649e-07 -3.7745979e-07 -1.2340437e-06 -2.7694634 0 1351612 -2.7694634 -2.7694634 -2.8267874e-10 1.3746709e-09 -2.5896903e-09 3.6698313e-10 -2.7694634 0 Loop time of 1.84325 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76927314992 -2.76946342732 -2.76946342732 Force two-norm initial, final = 0.0262984 3.89314e-11 Force max component initial, final = 0.025112 8.50258e-12 Final line search alpha, max atom move = 0.5 4.25129e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7342 | 1.7342 | 1.7342 | 0.0 | 94.08 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 1.19 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.085 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351612 -2.7708148 -2.7708148 -4.8655855 -3.2531371 2.1916257 -13.535245 -2.7708148 0 1351700 -2.7709193 -2.7709193 0.25967068 0.24094047 0.98949419 -0.45142264 -2.7709193 0 1351800 -2.7709249 -2.7709249 0.038189239 0.4577595 -0.1541745 -0.18901728 -2.7709249 0 1351900 -2.7709256 -2.7709256 0.0036619057 0.12249822 -0.048221946 -0.063290561 -2.7709256 0 1352000 -2.7709258 -2.7709258 0.024861408 0.022807884 0.026110731 0.02566561 -2.7709258 0 1352100 -2.7709258 -2.7709258 0.017580799 0.023652587 0.0043287997 0.024761011 -2.7709258 0 1352200 -2.7709258 -2.7709258 1.6317366e-05 1.5663413e-05 4.9933406e-06 2.8295344e-05 -2.7709258 0 1352300 -2.7709258 -2.7709258 4.1780508e-06 4.1475014e-06 3.2077274e-06 5.1789234e-06 -2.7709258 0 1352319 -2.7709258 -2.7709258 -8.5201804e-09 -3.4365961e-09 -1.5949339e-08 -6.1746057e-09 -2.7709258 0 Loop time of 2.1581 on 1 procs for 707 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77081481404 -2.77092579315 -2.77092579315 Force two-norm initial, final = 0.0202063 2.71589e-10 Force max component initial, final = 0.0187483 6.58039e-11 Final line search alpha, max atom move = 0.5 3.2902e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0033 | 2.0033 | 2.0033 | 0.0 | 92.83 Neigh | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.05 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 1.68 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.06 Other | | 0.1159 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1352319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352319 -2.7716488 -2.7716488 -2.6078414 -4.0316436 3.2302556 -7.0221363 -2.7716488 0 1352400 -2.771676 -2.771676 0.17489239 0.096992231 0.060865847 0.36681909 -2.771676 0 1352500 -2.7716767 -2.7716767 0.034567059 0.02188444 0.0076124598 0.074204278 -2.7716767 0 1352600 -2.7716768 -2.7716768 0.010181177 -0.0050898401 -0.0040789674 0.039712339 -2.7716768 0 1352700 -2.7716768 -2.7716768 -0.0028710729 -0.015562583 0.0074113783 -0.00046201392 -2.7716768 0 1352800 -2.7716768 -2.7716768 0.00030076482 0.0071892359 -0.0047847169 -0.0015022245 -2.7716768 0 1352900 -2.7716768 -2.7716768 2.3888134e-05 3.3831707e-06 4.076091e-05 2.7520321e-05 -2.7716768 0 1352985 -2.7716768 -2.7716768 -2.5987418e-08 -3.6856119e-08 -1.7054389e-07 1.2943775e-07 -2.7716768 0 Loop time of 2.10927 on 1 procs for 666 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77164882165 -2.77167678677 -2.77167678677 Force two-norm initial, final = 0.0123774 3.94283e-10 Force max component initial, final = 0.00972308 2.36061e-10 Final line search alpha, max atom move = 1 2.36061e-10 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0103 | 2.0103 | 2.0103 | 0.0 | 95.31 Neigh | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 0.10 Comm | 0.020434 | 0.020434 | 0.020434 | 0.0 | 0.97 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Other | | 0.07544 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352985 -2.7716619 -2.7716619 0.0085598354 -4.4052981 4.1402814 0.29069622 -2.7716619 0 1353000 -2.7716631 -2.7716631 -0.11113645 -0.13877641 -0.13588671 -0.058746231 -2.7716631 0 1353100 -2.7716631 -2.7716631 0.00026278051 0.00020567511 0.00012904795 0.00045361847 -2.7716631 0 1353135 -2.7716631 -2.7716631 2.993254e-06 -0.00013490234 0.00017010261 -2.6220511e-05 -2.7716631 0 Loop time of 0.362807 on 1 procs for 150 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 = -2.77166185861 -2.77166308772 -2.77166308772 Force two-norm initial, final = 0.00837992 4.06733e-07 Force max component initial, final = 0.00609868 2.35444e-07 Final line search alpha, max atom move = 1 2.35444e-07 Iterations, force evaluations = 150 299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34296 | 0.34296 | 0.34296 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047216 | 0.0047216 | 0.0047216 | 0.0 | 1.30 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.07 Other | | 0.01482 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1353135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353135 -2.7710088 -2.7710088 2.2797982 -4.3515404 4.663989 6.5269459 -2.7710088 0 1353200 -2.7710314 -2.7710314 0.1308371 -0.024244559 0.27407359 0.14268228 -2.7710314 0 1353300 -2.7710318 -2.7710318 0.037709775 0.0044187038 0.073655403 0.035055217 -2.7710318 0 1353400 -2.7710318 -2.7710318 0.010136403 0.03753271 -0.0018215507 -0.0053019517 -2.7710318 0 1353500 -2.7710318 -2.7710318 -0.00031912714 -0.00068710999 -0.00058078161 0.00031051017 -2.7710318 0 1353579 -2.7710318 -2.7710318 -0.00029324449 -0.00017514622 -0.00022262339 -0.00048196385 -2.7710318 0 Loop time of 1.09234 on 1 procs for 444 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77100879065 -2.77103177141 -2.77103177141 Force two-norm initial, final = 0.0128917 8.35421e-07 Force max component initial, final = 0.0090359 6.67198e-07 Final line search alpha, max atom move = 1 6.67198e-07 Iterations, force evaluations = 444 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 94.38 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Comm | 0.01273 | 0.01273 | 0.01273 | 0.0 | 1.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.04727 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353579 -2.7719203 -2.7719203 -3.1878459 -0.58930326 -0.23112706 -8.7431073 -2.7719203 0 1353600 -2.7719599 -2.7719599 1.1807972 0.96968435 1.3064663 1.2662409 -2.7719599 0 1353700 -2.7719631 -2.7719631 -0.019431364 -0.037735048 0.00058789586 -0.02114694 -2.7719631 0 1353800 -2.7719631 -2.7719631 -0.0021942083 -0.0035139134 -0.00098387035 -0.0020848412 -2.7719631 0 1353900 -2.7719631 -2.7719631 -0.00019324675 1.5780066e-05 -0.00034819816 -0.00024732216 -2.7719631 0 1353925 -2.7719631 -2.7719631 1.7140699e-05 -5.639091e-06 4.5234209e-05 1.182698e-05 -2.7719631 0 Loop time of 0.745501 on 1 procs for 346 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 = -2.7719203151 -2.77196314882 -2.77196314882 Force two-norm initial, final = 0.0126078 6.7683e-08 Force max component initial, final = 0.0121056 6.26148e-08 Final line search alpha, max atom move = 1 6.26148e-08 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70291 | 0.70291 | 0.70291 | 0.0 | 94.29 Neigh | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 1.37 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.07 Other | | 0.03087 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353925 -2.7710469 -2.7710469 3.4238903 -3.9581189 5.1705239 9.0592661 -2.7710469 0 1354000 -2.7710879 -2.7710879 -0.27473831 -0.20133449 -0.49282221 -0.13005822 -2.7710879 0 1354100 -2.7710892 -2.7710892 0.0094467909 -0.045291084 0.041229929 0.032401528 -2.7710892 0 1354200 -2.7710892 -2.7710892 0.015342375 0.034859437 0.016357346 -0.0051896564 -2.7710892 0 1354300 -2.7710892 -2.7710892 -0.0006552776 0.00059530042 -0.0015745808 -0.00098655238 -2.7710892 0 1354400 -2.7710892 -2.7710892 -0.0013243473 -0.001960663 -0.00038476197 -0.001627617 -2.7710892 0 1354500 -2.7710892 -2.7710892 0.00035233313 -3.0383525e-05 0.00074090948 0.00034647344 -2.7710892 0 1354600 -2.7710892 -2.7710892 -0.00021797754 -0.00047593704 -0.0003193331 0.00014133753 -2.7710892 0 1354631 -2.7710892 -2.7710892 2.2038645e-07 -1.1349792e-07 -6.7590116e-07 1.4505584e-06 -2.7710892 0 Loop time of 1.51783 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77104685936 -2.77108917989 -2.77108917989 Force two-norm initial, final = 0.0158495 4.7159e-08 Force max component initial, final = 0.0125408 8.96825e-09 Final line search alpha, max atom move = 0.5 4.48412e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 94.24 Neigh | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.11 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 1.36 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.06403 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354631 -2.7699615 -2.7699615 4.0319118 -3.8271331 4.8228729 11.099996 -2.7699615 0 1354700 -2.7700207 -2.7700207 -0.0024984315 0.30701215 -0.15075234 -0.1637551 -2.7700207 0 1354800 -2.7700226 -2.7700226 -0.10259458 -0.11934651 -0.14358877 -0.044848471 -2.7700226 0 1354900 -2.7700226 -2.7700226 -0.0033459058 -0.011322782 -0.0093428497 0.010627914 -2.7700226 0 1355000 -2.7700226 -2.7700226 -0.0034364959 -0.0015093712 -0.00085162326 -0.0079484931 -2.7700226 0 1355100 -2.7700226 -2.7700226 -0.00174957 -0.0021448701 -0.0018405026 -0.0012633375 -2.7700226 0 1355200 -2.7700226 -2.7700226 -3.3608895e-05 -9.9286781e-05 -8.0982424e-05 7.9442519e-05 -2.7700226 0 1355276 -2.7700226 -2.7700226 -4.2114967e-06 -2.7122005e-08 -1.1021416e-06 -1.1505227e-05 -2.7700226 0 Loop time of 1.42801 on 1 procs for 645 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76996153057 -2.77002264545 -2.77002264545 Force two-norm initial, final = 0.0181012 1.61631e-08 Force max component initial, final = 0.0153689 1.5929e-08 Final line search alpha, max atom move = 1 1.5929e-08 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 94.25 Neigh | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.12 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 1.38 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.07 Other | | 0.05962 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355276 -2.7688901 -2.7688901 4.0840434 -3.2395145 3.7976493 11.693995 -2.7688901 0 1355300 -2.7689513 -2.7689513 0.043980036 0.99277604 0.21065293 -1.0714889 -2.7689513 0 1355400 -2.7689569 -2.7689569 -0.053665054 -0.066418353 -0.014790067 -0.079786742 -2.7689569 0 1355500 -2.7689569 -2.7689569 0.013861562 0.015392891 0.034860787 -0.008668993 -2.7689569 0 1355600 -2.7689569 -2.7689569 0.015997157 -0.013492647 0.019649637 0.041834481 -2.7689569 0 1355700 -2.7689569 -2.7689569 -0.00027921215 -0.00026127297 -0.00024061749 -0.00033574599 -2.7689569 0 1355792 -2.7689569 -2.7689569 0.00040273564 0.00054386899 0.00045487812 0.0002094598 -2.7689569 0 Loop time of 1.6054 on 1 procs for 516 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76889005171 -2.76895693374 -2.76895693374 Force two-norm initial, final = 0.0181318 1.02501e-06 Force max component initial, final = 0.0161953 7.53528e-07 Final line search alpha, max atom move = 1 7.53528e-07 Iterations, force evaluations = 516 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 93.92 Neigh | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Comm | 0.046414 | 0.046414 | 0.046414 | 0.0 | 2.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.04 Other | | 0.04955 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355792 -2.767958 -2.767958 3.6296777 -2.4471777 3.368003 9.9682078 -2.767958 0 1355800 -2.7679918 -2.7679918 0.37806941 0.37239564 -0.078111901 0.83992449 -2.7679918 0 1355900 -2.7680061 -2.7680061 -0.098663067 -0.24730788 -0.020922565 -0.027758751 -2.7680061 0 1356000 -2.7680062 -2.7680062 -0.004695643 -0.0033157619 -0.00099093597 -0.0097802312 -2.7680062 0 1356100 -2.7680062 -2.7680062 0.00083175693 0.0017892582 0.00045337867 0.00025263392 -2.7680062 0 1356200 -2.7680062 -2.7680062 -9.6600061e-05 0.00012166081 1.4714058e-05 -0.00042617505 -2.7680062 0 1356276 -2.7680062 -2.7680062 -3.3228663e-06 -3.1963559e-05 -1.8598306e-05 4.0593266e-05 -2.7680062 0 Loop time of 1.30645 on 1 procs for 484 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76795803494 -2.76800615786 -2.76800615786 Force two-norm initial, final = 0.0154469 8.39349e-08 Force max component initial, final = 0.013809 5.62321e-08 Final line search alpha, max atom move = 1 5.62321e-08 Iterations, force evaluations = 484 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2187 | 1.2187 | 1.2187 | 0.0 | 93.28 Neigh | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.17 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 1.20 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.06887 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356276 -2.7672093 -2.7672093 2.7318496 -2.1009501 2.3655824 7.9309166 -2.7672093 0 1356300 -2.7672369 -2.7672369 0.020481849 -0.5760347 -0.00307291 0.64055316 -2.7672369 0 1356400 -2.7672394 -2.7672394 -0.15351534 -0.44386581 0.17736329 -0.19404349 -2.7672394 0 1356500 -2.7672398 -2.7672398 0.05574066 0.058445891 0.078513551 0.030262539 -2.7672398 0 1356600 -2.7672398 -2.7672398 -0.01527266 -0.018978918 -0.0092614678 -0.017577595 -2.7672398 0 1356700 -2.7672398 -2.7672398 0.00081212641 0.0070677301 -0.0016772069 -0.0029541439 -2.7672398 0 1356800 -2.7672398 -2.7672398 -0.00023012802 -0.00077606429 -8.0096962e-05 0.00016577719 -2.7672398 0 1356900 -2.7672398 -2.7672398 -0.00021609269 -0.00019682754 -0.00048074631 2.9295771e-05 -2.7672398 0 1356980 -2.7672398 -2.7672398 -2.1816015e-05 1.7092032e-05 -1.3642091e-05 -6.8897985e-05 -2.7672398 0 Loop time of 1.70957 on 1 procs for 704 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 = -2.76720932629 -2.76723980559 -2.76723980559 Force two-norm initial, final = 0.0122112 1.18714e-07 Force max component initial, final = 0.0109893 9.54636e-08 Final line search alpha, max atom move = 0.5 4.77318e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6066 | 1.6066 | 1.6066 | 0.0 | 93.98 Neigh | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.11 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 1.30 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.06 Other | | 0.07764 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1356980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356980 -2.7666783 -2.7666783 2.0473359 -1.1982815 1.7221099 5.6181793 -2.7666783 0 1357000 -2.7666918 -2.7666918 0.20543837 0.12054144 0.062989145 0.43278451 -2.7666918 0 1357100 -2.7666935 -2.7666935 -0.060675232 -0.061319299 -0.0086584764 -0.11204792 -2.7666935 0 1357200 -2.7666936 -2.7666936 0.0065902566 0.0038829492 -0.00082011183 0.016707932 -2.7666936 0 1357300 -2.7666936 -2.7666936 -0.0026173915 0.0021018419 -0.0016261742 -0.0083278422 -2.7666936 0 1357400 -2.7666936 -2.7666936 8.0755969e-07 4.6800498e-05 3.8242851e-05 -8.262067e-05 -2.7666936 0 1357500 -2.7666936 -2.7666936 4.4882118e-06 -1.8111374e-06 4.4365371e-06 1.0839236e-05 -2.7666936 0 1357508 -2.7666936 -2.7666936 -3.4087785e-06 -3.9625397e-06 -7.3432984e-06 1.0795025e-06 -2.7666936 0 Loop time of 1.79391 on 1 procs for 528 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76667826177 -2.76669360966 -2.76669360966 Force two-norm initial, final = 0.00857845 1.49719e-08 Force max component initial, final = 0.00778613 1.01781e-08 Final line search alpha, max atom move = 1 1.01781e-08 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6731 | 1.6731 | 1.6731 | 0.0 | 93.27 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.05 Comm | 0.030114 | 0.030114 | 0.030114 | 0.0 | 1.68 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.04 Other | | 0.08894 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357508 -2.7663778 -2.7663778 1.3030041 -0.3657769 1.1489076 3.1258816 -2.7663778 0 1357600 -2.7663823 -2.7663823 0.087339961 0.17334068 0.21780951 -0.12913031 -2.7663823 0 1357700 -2.7663825 -2.7663825 -0.045769962 -0.0032286949 -0.0058628126 -0.12821838 -2.7663825 0 1357800 -2.7663825 -2.7663825 -0.013743477 -0.015260639 -0.017667008 -0.0083027858 -2.7663825 0 1357900 -2.7663825 -2.7663825 -0.0076573208 -0.0032504654 -0.010723673 -0.0089978241 -2.7663825 0 1358000 -2.7663825 -2.7663825 0.004416417 0.0087350588 0.0018786446 0.0026355477 -2.7663825 0 1358100 -2.7663825 -2.7663825 7.8724445e-05 -0.00056718729 -9.2037925e-05 0.00089539855 -2.7663825 0 1358110 -2.7663825 -2.7663825 -0.00048627699 0.00010857758 -0.0008708131 -0.00069659546 -2.7663825 0 Loop time of 1.37567 on 1 procs for 602 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76637776123 -2.7663825289 -2.7663825289 Force two-norm initial, final = 0.00478897 1.61142e-06 Force max component initial, final = 0.00433269 1.2071e-06 Final line search alpha, max atom move = 1 1.2071e-06 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3011 | 1.3011 | 1.3011 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 1.31 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.0554 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1358110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358110 -2.7663181 -2.7663181 0.18285924 -0.068647573 0.15677767 0.46044764 -2.7663181 0 1358200 -2.7663182 -2.7663182 9.1945932e-05 -0.0011507477 6.8261064e-05 0.0013583244 -2.7663182 0 1358300 -2.7663182 -2.7663182 -0.00013212473 -0.00029288814 -0.00011016245 6.6763903e-06 -2.7663182 0 1358400 -2.7663182 -2.7663182 -7.3815588e-06 -7.1716567e-06 -6.8165153e-06 -8.1565043e-06 -2.7663182 0 1358471 -2.7663182 -2.7663182 6.3861647e-09 2.7256054e-09 1.0984341e-08 5.4485478e-09 -2.7663182 0 Loop time of 0.778445 on 1 procs for 361 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 = -2.76631812476 -2.76631822008 -2.76631822008 Force two-norm initial, final = 0.000699102 8.15078e-10 Force max component initial, final = 0.000638269 1.69416e-10 Final line search alpha, max atom move = 0.5 8.4708e-11 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73307 | 0.73307 | 0.73307 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011242 | 0.011242 | 0.011242 | 0.0 | 1.44 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.08 Other | | 0.03347 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1358471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358471 -2.7665146 -2.7665146 -0.93883904 0.35769973 -0.9778297 -2.1963872 -2.7665146 0 1358500 -2.766517 -2.766517 -0.14246246 -0.15119859 0.081963879 -0.35815268 -2.766517 0 1358600 -2.7665171 -2.7665171 0.0024698761 0.0070457683 0.0062166711 -0.0058528109 -2.7665171 0 1358700 -2.7665171 -2.7665171 0.0006775386 0.00064750575 0.00062774246 0.0007573676 -2.7665171 0 1358763 -2.7665171 -2.7665171 0.00015112843 -6.7135856e-05 8.2268745e-06 0.00051229427 -2.7665171 0 Loop time of 0.611912 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7665145748 -2.76651706409 -2.76651706409 Force two-norm initial, final = 0.00347127 7.17617e-07 Force max component initial, final = 0.00304465 7.10144e-07 Final line search alpha, max atom move = 1 7.10144e-07 Iterations, force evaluations = 292 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57768 | 0.57768 | 0.57768 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082498 | 0.0082498 | 0.0082498 | 0.0 | 1.35 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.06 Other | | 0.0256 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1358763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358763 -2.7669485 -2.7669485 -1.6398023 0.98755315 -1.3484332 -4.5585269 -2.7669485 0 1358800 -2.7669587 -2.7669587 0.3915621 0.2646179 0.49375761 0.41631079 -2.7669587 0 1358900 -2.7669593 -2.7669593 -0.059487881 -0.076666773 -0.028263993 -0.073532876 -2.7669593 0 1359000 -2.7669594 -2.7669594 0.031204863 0.039426902 0.02357795 0.030609737 -2.7669594 0 1359100 -2.7669594 -2.7669594 -0.0063548202 -0.0032525881 -0.0076578344 -0.0081540381 -2.7669594 0 1359200 -2.7669594 -2.7669594 -0.0037306937 -0.0051967827 -0.0022560535 -0.0037392448 -2.7669594 0 1359300 -2.7669594 -2.7669594 0.00022974047 0.0028125646 -0.0021698076 4.6464426e-05 -2.7669594 0 1359400 -2.7669594 -2.7669594 0.00029781017 2.4052819e-05 0.00060167369 0.00026770399 -2.7669594 0 1359467 -2.7669594 -2.7669594 6.3172136e-06 -1.929621e-05 3.3792384e-05 4.4554664e-06 -2.7669594 0 Loop time of 1.46734 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 = -2.76694850172 -2.76695936371 -2.76695936371 Force two-norm initial, final = 0.00694876 8.83746e-08 Force max component initial, final = 0.00631867 4.68356e-08 Final line search alpha, max atom move = 0.5 2.34178e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3836 | 1.3836 | 1.3836 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020478 | 0.020478 | 0.020478 | 0.0 | 1.40 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.0621 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1359467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359467 -2.7676014 -2.7676014 -2.2531643 1.8131017 -1.8873673 -6.6852271 -2.7676014 0 1359500 -2.7676233 -2.7676233 -0.46169744 -0.64403198 -0.44624974 -0.2948106 -2.7676233 0 1359600 -2.7676251 -2.7676251 0.020134776 0.030960102 0.21545066 -0.18600643 -2.7676251 0 1359700 -2.7676253 -2.7676253 0.041478437 0.033669342 0.049683527 0.041082441 -2.7676253 0 1359800 -2.7676253 -2.7676253 -0.0051461404 -0.017492162 -0.025154952 0.027208694 -2.7676253 0 1359900 -2.7676253 -2.7676253 -0.002351293 -0.0073208221 -0.0012834327 0.0015503758 -2.7676253 0 1359967 -2.7676253 -2.7676253 0.00019889181 0.00024346581 -0.00023870446 0.00059191408 -2.7676253 0 Loop time of 1.18515 on 1 procs for 500 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76760143888 -2.76762529805 -2.76762529805 Force two-norm initial, final = 0.0102707 9.4944e-07 Force max component initial, final = 0.00926545 8.20398e-07 Final line search alpha, max atom move = 1 8.20398e-07 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1232 | 1.1232 | 1.1232 | 0.0 | 94.77 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.07 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 1.26 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.05 Other | | 0.04554 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1359967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359967 -2.7684558 -2.7684558 -2.7470696 2.4840129 -2.6272667 -8.0979551 -2.7684558 0 1360000 -2.768491 -2.768491 -0.28182138 -0.24163848 -0.4939763 -0.10984936 -2.768491 0 1360100 -2.7684936 -2.7684936 0.039936602 0.087404832 0.088459997 -0.056055022 -2.7684936 0 1360200 -2.7684936 -2.7684936 -0.0050536748 -0.03577465 0.0090215959 0.011592029 -2.7684936 0 1360300 -2.7684936 -2.7684936 0.0024520836 0.0053737711 -0.00046928889 0.0024517686 -2.7684936 0 1360400 -2.7684936 -2.7684936 0.00033115389 0.00026796084 -7.1456337e-05 0.00079695716 -2.7684936 0 1360494 -2.7684936 -2.7684936 -2.4052944e-05 -2.6480791e-05 -4.3632308e-05 -2.0457338e-06 -2.7684936 0 Loop time of 1.12787 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76845577581 -2.76849364958 -2.76849364958 Force two-norm initial, final = 0.0127081 7.50994e-08 Force max component initial, final = 0.0112216 6.04538e-08 Final line search alpha, max atom move = 1 6.04538e-08 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 94.02 Neigh | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.17 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 1.40 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.07 Other | | 0.04872 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1360494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360494 -2.7694545 -2.7694545 -3.7270053 2.1184473 -3.069888 -10.229575 -2.7694545 0 1360500 -2.7694919 -2.7694919 -1.177338 -1.5975129 -1.2117035 -0.72279767 -2.7694919 0 1360600 -2.7695088 -2.7695088 0.087268157 -0.1551607 0.11895371 0.29801146 -2.7695088 0 1360700 -2.7695099 -2.7695099 0.067309404 0.16244068 0.11246106 -0.072973523 -2.7695099 0 1360800 -2.7695099 -2.7695099 -0.031914983 -0.032647708 -0.024463733 -0.038633509 -2.7695099 0 1360900 -2.76951 -2.76951 -0.0032652548 -0.0019923316 -0.0053829174 -0.0024205152 -2.76951 0 1361000 -2.76951 -2.76951 0.00047246929 -3.5784867e-05 0.00069707798 0.00075611476 -2.76951 0 1361100 -2.76951 -2.76951 -4.8953306e-06 9.1065122e-06 -1.2546541e-05 -1.1245963e-05 -2.76951 0 1361169 -2.76951 -2.76951 3.2189475e-07 8.8346668e-07 -2.1273315e-09 8.434491e-08 -2.76951 0 Loop time of 1.94798 on 1 procs for 675 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76945450849 -2.76950995253 -2.76950995253 Force two-norm initial, final = 0.0155552 1.46184e-09 Force max component initial, final = 0.0141727 1.22358e-09 Final line search alpha, max atom move = 0.5 6.11789e-10 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8262 | 1.8262 | 1.8262 | 0.0 | 93.75 Neigh | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.10 Comm | 0.037483 | 0.037483 | 0.037483 | 0.0 | 1.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.05 Other | | 0.08116 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361169 -2.7705239 -2.7705239 -4.031164 3.0384025 -4.50707 -10.624824 -2.7705239 0 1361200 -2.770577 -2.770577 0.6664757 0.25159822 0.45409659 1.2937323 -2.770577 0 1361300 -2.7705835 -2.7705835 -0.18584117 -0.35066998 0.16152744 -0.36838096 -2.7705835 0 1361400 -2.7705847 -2.7705847 -0.024674123 0.095643719 -0.0063489807 -0.16331711 -2.7705847 0 1361500 -2.7705848 -2.7705848 0.030149891 0.022319445 0.0053777757 0.062752452 -2.7705848 0 1361600 -2.7705849 -2.7705849 0.015862094 0.010980958 0.019797981 0.016807344 -2.7705849 0 1361700 -2.7705849 -2.7705849 -0.0017141414 -0.0070036654 0.0055776353 -0.0037163941 -2.7705849 0 1361800 -2.7705849 -2.7705849 -0.0009706056 -0.00076625628 -0.00092354005 -0.0012220205 -2.7705849 0 1361875 -2.7705849 -2.7705849 -1.5694394e-09 -3.9831298e-07 -8.2429576e-07 1.2179004e-06 -2.7705849 0 Loop time of 1.60339 on 1 procs for 706 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 = -2.77052393118 -2.77058486262 -2.77058486262 Force two-norm initial, final = 0.017 1.08038e-08 Force max component initial, final = 0.0147165 2.63169e-09 Final line search alpha, max atom move = 0.5 1.31584e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5114 | 1.5114 | 1.5114 | 0.0 | 94.26 Neigh | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.11 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 1.35 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.06 Other | | 0.06742 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361875 -2.7714904 -2.7714904 -3.2434464 3.8279662 -4.5625849 -8.9957205 -2.7714904 0 1361900 -2.771533 -2.771533 1.5007861 2.4975724 1.3316694 0.67311662 -2.771533 0 1362000 -2.7715368 -2.7715368 -0.042372737 -0.042606466 -0.03887622 -0.045635526 -2.7715368 0 1362100 -2.7715368 -2.7715368 0.010697301 0.009311968 0.0013461216 0.021433814 -2.7715368 0 1362200 -2.7715368 -2.7715368 0.00068235144 0.0014181116 0.0012308593 -0.00060191655 -2.7715368 0 1362300 -2.7715368 -2.7715368 6.3295813e-05 0.00012630162 -7.6989175e-05 0.000140575 -2.7715368 0 1362400 -2.7715368 -2.7715368 1.6339616e-05 -4.1040094e-05 2.8668219e-05 6.1390723e-05 -2.7715368 0 1362444 -2.7715368 -2.7715368 -1.9188571e-05 -0.00016210954 -7.4924749e-06 0.0001120363 -2.7715368 0 Loop time of 1.95602 on 1 procs for 569 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77149044072 -2.77153684283 -2.77153684283 Force two-norm initial, final = 0.0153444 2.73719e-07 Force max component initial, final = 0.0124566 2.24382e-07 Final line search alpha, max atom move = 1 2.24382e-07 Iterations, force evaluations = 569 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8762 | 1.8762 | 1.8762 | 0.0 | 95.92 Neigh | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.08 Comm | 0.019306 | 0.019306 | 0.019306 | 0.0 | 0.99 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.05764 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362444 -2.7721199 -2.7721199 -2.2239304 3.9136066 -4.7745378 -5.8108599 -2.7721199 0 1362500 -2.7721397 -2.7721397 -0.03483916 -0.019924115 -0.019086705 -0.065506661 -2.7721397 0 1362600 -2.77214 -2.77214 -0.0039319438 -0.0030748705 -0.0050307858 -0.003690175 -2.77214 0 1362700 -2.77214 -2.77214 1.2929086e-05 -0.00015585717 2.4086137e-05 0.00017055829 -2.77214 0 1362797 -2.77214 -2.77214 1.5430917e-06 1.2412599e-06 1.1067313e-06 2.2812839e-06 -2.77214 0 Loop time of 0.795072 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77211989049 -2.77213996392 -2.77213996392 Force two-norm initial, final = 0.0119568 4.41712e-09 Force max component initial, final = 0.00804471 3.15838e-09 Final line search alpha, max atom move = 0.5 1.57919e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75011 | 0.75011 | 0.75011 | 0.0 | 94.35 Neigh | 0.0020514 | 0.0020514 | 0.0020514 | 0.0 | 0.26 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 1.28 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.0322 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362797 -2.7721365 -2.7721365 0.05038361 4.8178812 -4.6036088 -0.063121609 -2.7721365 0 1362800 -2.7721379 -2.7721379 -0.0033784288 -0.0078200436 0.0014073737 -0.0037226166 -2.7721379 0 1362900 -2.7721379 -2.7721379 -0.0024850372 8.2098356e-05 -0.001476245 -0.0060609651 -2.7721379 0 1363000 -2.7721379 -2.7721379 -0.0020487027 -0.0021903301 -0.0029147566 -0.0010410214 -2.7721379 0 1363039 -2.7721379 -2.7721379 0.00038733792 0.00087350936 0.00011894504 0.00016955934 -2.7721379 0 Loop time of 0.678262 on 1 procs for 242 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77213647198 -2.77213791037 -2.77213791037 Force two-norm initial, final = 0.00922458 1.31366e-06 Force max component initial, final = 0.00666906 1.20887e-06 Final line search alpha, max atom move = 1 1.20887e-06 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64572 | 0.64572 | 0.64572 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077696 | 0.0077696 | 0.0077696 | 0.0 | 1.15 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.05 Other | | 0.02434 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1363039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363039 -2.7713423 -2.7713423 2.848218 4.8868977 -3.9878434 7.6455998 -2.7713423 0 1363100 -2.7713718 -2.7713718 -0.085712402 -0.051403724 -0.022040144 -0.18369334 -2.7713718 0 1363200 -2.7713731 -2.7713731 -0.04597102 -0.055356049 -0.00088424587 -0.081672766 -2.7713731 0 1363300 -2.7713731 -2.7713731 -0.043869335 -0.050350905 -0.082894294 0.0016371935 -2.7713731 0 1363400 -2.7713731 -2.7713731 0.010547102 0.0091051484 0.011213463 0.011322696 -2.7713731 0 1363500 -2.7713731 -2.7713731 0.0018053401 0.0011007384 0.002425377 0.0018899049 -2.7713731 0 1363594 -2.7713731 -2.7713731 -9.0729742e-05 -0.00052113317 0.00039130839 -0.00014236445 -2.7713731 0 Loop time of 1.32704 on 1 procs for 555 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77134225899 -2.77137314249 -2.77137314249 Force two-norm initial, final = 0.0140461 1.00383e-06 Force max component initial, final = 0.0105833 7.21387e-07 Final line search alpha, max atom move = 1 7.21387e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 94.43 Neigh | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.09 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 1.34 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.06 Other | | 0.05412 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1363594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363594 -2.7697649 -2.7697649 6.0799267 4.5834346 -2.6194694 16.275815 -2.7697649 0 1363600 -2.7698494 -2.7698494 -0.66234596 3.444393 -1.5058522 -3.9255787 -2.7698494 0 1363700 -2.7698913 -2.7698913 0.07607911 0.0062905166 -0.21283431 0.43478112 -2.7698913 0 1363800 -2.7698914 -2.7698914 -0.00024889278 -0.016906181 0.0038248121 0.01233469 -2.7698914 0 1363900 -2.7698914 -2.7698914 0.00026092586 0.00041847444 -0.00033554366 0.00069984679 -2.7698914 0 1363932 -2.7698914 -2.7698914 0.00013539337 0.00027444465 0.00014263709 -1.0901622e-05 -2.7698914 0 Loop time of 0.829438 on 1 procs for 338 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 = -2.76976488547 -2.76989138338 -2.76989138338 Force two-norm initial, final = 0.0244969 5.50461e-07 Force max component initial, final = 0.0225334 3.80086e-07 Final line search alpha, max atom move = 1 3.80086e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78144 | 0.78144 | 0.78144 | 0.0 | 94.21 Neigh | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 0.22 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 1.33 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.06 Other | | 0.03447 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363932 -2.7676991 -2.7676991 7.5177861 2.9738359 -2.1940027 21.773525 -2.7676991 0 1364000 -2.7679167 -2.7679167 0.031722246 -0.14079443 0.24604672 -0.010085553 -2.7679167 0 1364100 -2.7679207 -2.7679207 0.026178454 0.01528031 0.024828975 0.038426077 -2.7679207 0 1364200 -2.7679208 -2.7679208 -0.0060823227 0.040207131 -0.015369424 -0.043084675 -2.7679208 0 1364300 -2.7679208 -2.7679208 1.4373556e-05 3.980425e-05 3.862664e-06 -5.4624751e-07 -2.7679208 0 1364400 -2.7679208 -2.7679208 5.1297687e-05 0.00013088637 0.00010204488 -7.9038189e-05 -2.7679208 0 1364500 -2.7679208 -2.7679208 -1.6756487e-05 -1.6582524e-05 2.3430944e-05 -5.7117881e-05 -2.7679208 0 1364570 -2.7679208 -2.7679208 5.5852506e-07 1.5858129e-06 2.2589313e-07 -1.3613088e-07 -2.7679208 0 Loop time of 1.43128 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76769909849 -2.76792077584 -2.76792077584 Force two-norm initial, final = 0.0317714 2.31817e-09 Force max component initial, final = 0.0301563 2.19752e-09 Final line search alpha, max atom move = 1 2.19752e-09 Iterations, force evaluations = 638 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.35 | 1.35 | 1.35 | 0.0 | 94.32 Neigh | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.18 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 1.31 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.05 Other | | 0.05907 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1364570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364570 -2.7654296 -2.7654296 8.6744145 1.5400666 -1.1218214 25.604998 -2.7654296 0 1364600 -2.7657013 -2.7657013 -0.43729249 -0.65008219 -0.17751038 -0.48428489 -2.7657013 0 1364700 -2.7657206 -2.7657206 -0.34114428 -0.075522031 -0.50631966 -0.44159115 -2.7657206 0 1364800 -2.7657207 -2.7657207 0.01085881 0.013019415 0.036585503 -0.017028488 -2.7657207 0 1364900 -2.7657207 -2.7657207 0.0017273245 0.0022837704 0.00036738865 0.0025308146 -2.7657207 0 1364934 -2.7657207 -2.7657207 -7.8939504e-05 -0.00012232635 -0.00013744523 2.2953071e-05 -2.7657207 0 Loop time of 0.849363 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76542956772 -2.76572073099 -2.76572073099 Force two-norm initial, final = 0.0369392 3.10648e-07 Force max component initial, final = 0.0354798 1.90552e-07 Final line search alpha, max atom move = 0.5 9.52758e-08 Iterations, force evaluations = 364 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79491 | 0.79491 | 0.79491 | 0.0 | 93.59 Neigh | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.40 Comm | 0.01268 | 0.01268 | 0.01268 | 0.0 | 1.49 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.0377 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1364934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364934 -2.7631953 -2.7631953 9.2594071 1.0890726 -0.6356159 27.324765 -2.7631953 0 1365000 -2.7635016 -2.7635016 0.017565193 0.77495318 -0.72604975 0.0037921453 -2.7635016 0 1365100 -2.7635084 -2.7635084 -0.46476599 -0.21829344 -0.53888648 -0.63711806 -2.7635084 0 1365200 -2.7635094 -2.7635094 0.26750645 0.26138081 0.38760625 0.15353229 -2.7635094 0 1365300 -2.7635099 -2.7635099 0.13810223 0.0062775831 0.059626002 0.3484031 -2.7635099 0 1365400 -2.76351 -2.76351 0.032863245 0.023186572 0.018051934 0.057351229 -2.76351 0 1365500 -2.76351 -2.76351 0.0068693491 0.0063862823 0.0060765939 0.0081451711 -2.76351 0 1365518 -2.76351 -2.76351 0.0002856927 0.0001178219 9.4053608e-05 0.00064520259 -2.76351 0 Loop time of 1.4577 on 1 procs for 584 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76319525855 -2.7635099849 -2.7635099849 Force two-norm initial, final = 0.0392931 1.09475e-06 Force max component initial, final = 0.0378833 8.94449e-07 Final line search alpha, max atom move = 1 8.94449e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 94.40 Neigh | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.19 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 1.31 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.05855 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1365518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365518 -2.7611435 -2.7611435 9.3355491 0.8241228 0.11773705 27.064788 -2.7611435 0 1365600 -2.7614349 -2.7614349 -0.32543805 -1.0228161 -0.1092928 0.15579479 -2.7614349 0 1365700 -2.7614413 -2.7614413 -0.082242398 -0.028304555 -0.30064521 0.08222257 -2.7614413 0 1365800 -2.761442 -2.761442 -0.10720611 -0.034399511 -0.21256924 -0.074649583 -2.761442 0 1365900 -2.7614423 -2.7614423 0.089472249 0.046108413 0.11796287 0.10434547 -2.7614423 0 1366000 -2.7614423 -2.7614423 -0.0069210177 -0.0029453019 -0.012327498 -0.0054902533 -2.7614423 0 1366100 -2.7614423 -2.7614423 0.0021492716 0.0030675704 0.0012358647 0.0021443798 -2.7614423 0 1366200 -2.7614423 -2.7614423 -0.00053079096 -0.0018685262 0.0014663083 -0.0011901551 -2.7614423 0 1366268 -2.7614423 -2.7614423 -3.2828239e-06 1.5575449e-05 -3.3202822e-05 7.7789022e-06 -2.7614423 0 Loop time of 1.77552 on 1 procs for 750 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7611434779 -2.76144234535 -2.76144234535 Force two-norm initial, final = 0.0388404 2.90011e-07 Force max component initial, final = 0.0375453 6.09774e-08 Final line search alpha, max atom move = 0.5 3.04887e-08 Iterations, force evaluations = 750 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6659 | 1.6659 | 1.6659 | 0.0 | 93.83 Neigh | 0.0033381 | 0.0033381 | 0.0033381 | 0.0 | 0.19 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 1.22 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.05 Other | | 0.08344 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1366268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366268 -2.7593537 -2.7593537 7.748401 -0.84097066 -0.16163327 24.247807 -2.7593537 0 1366300 -2.7595816 -2.7595816 -1.383284 -1.3746493 -1.7053348 -1.0698681 -2.7595816 0 1366400 -2.7595941 -2.7595941 0.44627936 0.56748835 1.2149574 -0.44360766 -2.7595941 0 1366500 -2.7595965 -2.7595965 0.04840246 0.15869544 -0.088560482 0.075072427 -2.7595965 0 1366600 -2.7595965 -2.7595965 -0.048315883 -0.036555805 -0.058444983 -0.049946862 -2.7595965 0 1366700 -2.7595966 -2.7595966 0.0079272052 0.0021925162 -0.00060800323 0.022197103 -2.7595966 0 1366800 -2.7595966 -2.7595966 0.0012240966 0.0021151451 0.0023932964 -0.00083615167 -2.7595966 0 1366900 -2.7595966 -2.7595966 -0.00043579371 -0.00045617019 -6.4707525e-05 -0.0007865034 -2.7595966 0 1366974 -2.7595966 -2.7595966 -8.8619606e-09 -5.5561626e-07 9.9947799e-07 -4.704476e-07 -2.7595966 0 Loop time of 1.65261 on 1 procs for 706 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75935369038 -2.7595966048 -2.7595966048 Force two-norm initial, final = 0.0348194 4.43046e-08 Force max component initial, final = 0.033659 1.09052e-08 Final line search alpha, max atom move = 0.5 5.45261e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5662 | 1.5662 | 1.5662 | 0.0 | 94.77 Neigh | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.10 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 1.21 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.05 Other | | 0.06369 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366974 -2.7577917 -2.7577917 6.5961425 -1.190356 -0.15096195 21.129745 -2.7577917 0 1367000 -2.7579724 -2.7579724 1.1265899 1.5770273 0.29219175 1.5105507 -2.7579724 0 1367100 -2.7579827 -2.7579827 0.42452489 0.26546694 0.41900936 0.58909837 -2.7579827 0 1367200 -2.7579843 -2.7579843 0.0032711493 -0.14769853 0.11800413 0.039507842 -2.7579843 0 1367300 -2.7579849 -2.7579849 -0.16214821 -0.19500535 -0.062737946 -0.22870134 -2.7579849 0 1367400 -2.7579851 -2.7579851 0.0017060825 0.0062954549 -0.00060944862 -0.0005677588 -2.7579851 0 1367500 -2.7579851 -2.7579851 0.0013773564 0.0031609499 0.00099166096 -2.0541686e-05 -2.7579851 0 1367600 -2.7579851 -2.7579851 2.7399699e-05 6.5227885e-05 7.9051074e-05 -6.2079862e-05 -2.7579851 0 1367697 -2.7579851 -2.7579851 -1.681321e-07 6.626572e-08 -4.9160294e-07 -7.9059084e-08 -2.7579851 0 Loop time of 1.68839 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 = -2.75779174356 -2.75798506582 -2.75798506582 Force two-norm initial, final = 0.0303922 8.65566e-10 Force max component initial, final = 0.0293469 6.83096e-10 Final line search alpha, max atom move = 0.5 3.41548e-10 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5916 | 1.5916 | 1.5916 | 0.0 | 94.27 Neigh | 0.0021906 | 0.0021906 | 0.0021906 | 0.0 | 0.13 Comm | 0.022818 | 0.022818 | 0.022818 | 0.0 | 1.35 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.06 Other | | 0.07055 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367697 -2.7564736 -2.7564736 5.5615824 -1.3478271 -0.10648601 18.13906 -2.7564736 0 1367700 -2.7564911 -2.7564911 6.7193067 2.611915 1.3080367 16.237968 -2.7564911 0 1367800 -2.756614 -2.756614 -0.012308317 0.033652052 -0.049176962 -0.021400041 -2.756614 0 1367900 -2.7566141 -2.7566141 -0.0056702994 -0.073701122 -0.021650462 0.078340685 -2.7566141 0 1368000 -2.7566141 -2.7566141 0.00011272152 0.00028015818 0.00095937449 -0.0009013681 -2.7566141 0 1368053 -2.7566141 -2.7566141 1.9666509e-06 1.447071e-06 2.1783166e-06 2.274565e-06 -2.7566141 0 Loop time of 0.766579 on 1 procs for 356 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 = -2.7564735936 -2.75661411024 -2.75661411024 Force two-norm initial, final = 0.0261163 4.75155e-08 Force max component initial, final = 0.0252061 1.06207e-08 Final line search alpha, max atom move = 0.5 5.31035e-09 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72053 | 0.72053 | 0.72053 | 0.0 | 93.99 Neigh | 0.0029595 | 0.0029595 | 0.0029595 | 0.0 | 0.39 Comm | 0.010658 | 0.010658 | 0.010658 | 0.0 | 1.39 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.03188 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1368053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368053 -2.7553781 -2.7553781 4.9113111 -1.0348748 0.10496894 15.663839 -2.7553781 0 1368100 -2.7554778 -2.7554778 0.25533218 0.28276985 0.11435105 0.36887563 -2.7554778 0 1368200 -2.755481 -2.755481 -0.00037103252 -0.021397233 -0.0027677252 0.023051861 -2.755481 0 1368300 -2.755481 -2.755481 -0.0014781692 -0.0026065678 0.0057374256 -0.0075653655 -2.755481 0 1368400 -2.755481 -2.755481 0.0010189596 -0.0012924062 0.0022973808 0.0020519043 -2.755481 0 1368500 -2.755481 -2.755481 -0.00034576919 -6.7077561e-05 -0.00035246528 -0.00061776474 -2.755481 0 1368600 -2.755481 -2.755481 6.7824752e-05 7.102996e-05 5.3251665e-05 7.9192631e-05 -2.755481 0 1368700 -2.755481 -2.755481 -3.3421945e-05 -5.5139953e-06 -3.5383931e-05 -5.936791e-05 -2.755481 0 1368760 -2.755481 -2.755481 -6.0735315e-09 -1.6503211e-07 -8.1952008e-09 1.5500672e-07 -2.755481 0 Loop time of 2.21738 on 1 procs for 707 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7553781149 -2.75548099743 -2.75548099743 Force two-norm initial, final = 0.0225061 2.7083e-09 Force max component initial, final = 0.0217759 6.72069e-10 Final line search alpha, max atom move = 0.5 3.36035e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0646 | 2.0646 | 2.0646 | 0.0 | 93.11 Neigh | 0.002712 | 0.002712 | 0.002712 | 0.0 | 0.12 Comm | 0.042099 | 0.042099 | 0.042099 | 0.0 | 1.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.05 Other | | 0.1067 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1368760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368760 -2.7545023 -2.7545023 3.9371401 -0.94944158 0.098332044 12.66253 -2.7545023 0 1368800 -2.754564 -2.754564 0.29095885 0.82283598 0.29078487 -0.2407443 -2.754564 0 1368900 -2.7545694 -2.7545694 -0.31935523 0.035817825 -0.40234731 -0.59153621 -2.7545694 0 1369000 -2.7545702 -2.7545702 0.03713477 -0.020334145 0.05505085 0.076687604 -2.7545702 0 1369100 -2.7545703 -2.7545703 -0.021205788 0.014011889 -0.020991492 -0.05663776 -2.7545703 0 1369200 -2.7545704 -2.7545704 -0.000847774 -0.0026264464 -0.0018662557 0.00194938 -2.7545704 0 1369300 -2.7545704 -2.7545704 2.6035766e-05 5.5017093e-05 3.9650846e-05 -1.6560642e-05 -2.7545704 0 1369315 -2.7545704 -2.7545704 -0.00012846946 -0.00010777296 -8.4168987e-05 -0.00019346644 -2.7545704 0 Loop time of 1.43237 on 1 procs for 555 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75450228315 -2.75457035523 -2.75457035523 Force two-norm initial, final = 0.0182013 3.29929e-07 Force max component initial, final = 0.0176104 2.69064e-07 Final line search alpha, max atom move = 1 2.69064e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 94.87 Neigh | 0.0022676 | 0.0022676 | 0.0022676 | 0.0 | 0.16 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 1.28 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.05196 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369315 -2.7538296 -2.7538296 3.0123213 -0.79477277 0.08026429 9.7514723 -2.7538296 0 1369400 -2.7538691 -2.7538691 -0.37813159 -0.10813659 -0.89778459 -0.12847358 -2.7538691 0 1369500 -2.7538703 -2.7538703 -0.14801915 -0.14281436 -0.15863663 -0.14260647 -2.7538703 0 1369600 -2.7538705 -2.7538705 -0.010662991 -0.0057854726 -0.019338208 -0.0068652904 -2.7538705 0 1369700 -2.7538705 -2.7538705 0.001705355 0.0046016793 -6.782965e-05 0.00058221522 -2.7538705 0 1369800 -2.7538705 -2.7538705 -0.0018770467 -0.00060848843 -0.0041286399 -0.00089401176 -2.7538705 0 1369813 -2.7538705 -2.7538705 1.4660062e-05 0.00054884708 -0.00048395819 -2.0908709e-05 -2.7538705 0 Loop time of 1.22848 on 1 procs for 498 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 = -2.7538295734 -2.7538705237 -2.7538705237 Force two-norm initial, final = 0.0140218 1.12915e-06 Force max component initial, final = 0.0135662 7.63765e-07 Final line search alpha, max atom move = 1 7.63765e-07 Iterations, force evaluations = 498 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 94.10 Neigh | 0.0020385 | 0.0020385 | 0.0020385 | 0.0 | 0.17 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 1.39 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.08 Other | | 0.05219 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369813 -2.75335 -2.75335 2.1363365 -0.59519547 0.056121369 6.9480836 -2.75335 0 1369900 -2.7533707 -2.7533707 0.017661261 -0.0046580208 0.17095438 -0.11331257 -2.7533707 0 1370000 -2.7533711 -2.7533711 0.0024261404 -0.0047261208 0.0077555836 0.0042489584 -2.7533711 0 1370100 -2.7533711 -2.7533711 0.001309851 -0.0022641235 0.0033313444 0.0028623321 -2.7533711 0 1370200 -2.7533711 -2.7533711 0.0012550944 0.0014491466 0.0021960886 0.00012004799 -2.7533711 0 1370300 -2.7533711 -2.7533711 -0.00061266462 -0.00018451616 -0.00021147382 -0.0014420039 -2.7533711 0 1370316 -2.7533711 -2.7533711 5.0707556e-05 3.7548153e-07 5.7784396e-06 0.00014596875 -2.7533711 0 Loop time of 1.1345 on 1 procs for 503 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75334995006 -2.75337106084 -2.75337106084 Force two-norm initial, final = 0.00999309 2.20588e-07 Force max component initial, final = 0.00966862 2.03124e-07 Final line search alpha, max atom move = 1 2.03124e-07 Iterations, force evaluations = 503 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 93.40 Neigh | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.11 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 1.37 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.07 Other | | 0.05715 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1370316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370316 -2.7530558 -2.7530558 1.3030515 -0.37173336 0.030251576 4.2506363 -2.7530558 0 1370400 -2.7530639 -2.7530639 -0.0010514325 -0.088176952 0.0083380498 0.076684605 -2.7530639 0 1370500 -2.7530639 -2.7530639 0.0015512491 -0.00099269001 0.00095872729 0.0046877099 -2.7530639 0 1370600 -2.7530639 -2.7530639 7.7119514e-05 0.00050365836 -0.00045592277 0.00018362296 -2.7530639 0 1370672 -2.7530639 -2.7530639 -5.8112364e-08 -3.7035201e-06 4.4191669e-06 -8.8998392e-07 -2.7530639 0 Loop time of 0.807166 on 1 procs for 356 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 = -2.7530558285 -2.7530638632 -2.7530638632 Force two-norm initial, final = 0.00611396 1.01553e-07 Force max component initial, final = 0.00591607 2.88067e-08 Final line search alpha, max atom move = 0.5 1.44033e-08 Iterations, force evaluations = 356 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75716 | 0.75716 | 0.75716 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 1.66 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.03588 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370672 -2.7529425 -2.7529425 0.50447781 -0.13732396 0.0030042549 1.6477531 -2.7529425 0 1370700 -2.7529435 -2.7529435 0.052928067 0.23371577 0.044166163 -0.11909773 -2.7529435 0 1370800 -2.7529437 -2.7529437 -0.035623985 -0.036676097 -0.032290907 -0.037904951 -2.7529437 0 1370900 -2.7529437 -2.7529437 0.0010697014 -0.0012024277 0.00044160532 0.0039699265 -2.7529437 0 1371000 -2.7529437 -2.7529437 0.0028175168 0.0070380408 0.0036796509 -0.0022651413 -2.7529437 0 1371100 -2.7529437 -2.7529437 -0.0001203749 3.060715e-05 -9.7201204e-05 -0.00029453064 -2.7529437 0 1371200 -2.7529437 -2.7529437 -3.3300783e-09 1.7651998e-10 -2.4246182e-09 -7.7421368e-09 -2.7529437 0 1371212 -2.7529437 -2.7529437 -3.1796565e-08 -7.5345415e-09 -1.9279934e-08 -6.8575219e-08 -2.7529437 0 Loop time of 1.15368 on 1 procs for 540 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75294247502 -2.7529437041 -2.7529437041 Force two-norm initial, final = 0.00236918 9.98501e-11 Force max component initial, final = 0.00229362 9.54547e-11 Final line search alpha, max atom move = 1 9.54547e-11 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 1.38 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.07 Other | | 0.04917 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1371212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371212 -2.7530081 -2.7530081 -0.26788779 0.095588508 -0.024149227 -0.87510264 -2.7530081 0 1371300 -2.7530085 -2.7530085 -0.0036841589 -0.0033726966 -0.033901882 0.026222102 -2.7530085 0 1371400 -2.7530085 -2.7530085 -0.0043256467 -0.0076673612 -0.0018128957 -0.0034966831 -2.7530085 0 1371500 -2.7530085 -2.7530085 -0.00039541418 -0.0016099731 0.001236566 -0.00081283541 -2.7530085 0 1371577 -2.7530085 -2.7530085 4.2364124e-06 3.5617847e-06 5.8820992e-06 3.2653532e-06 -2.7530085 0 Loop time of 0.879219 on 1 procs for 365 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75300811608 -2.75300846875 -2.75300846875 Force two-norm initial, final = 0.00126155 6.46454e-08 Force max component initial, final = 0.00121817 1.28238e-08 Final line search alpha, max atom move = 0.5 6.41192e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83454 | 0.83454 | 0.83454 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 1.28 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.03286 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1371577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371577 -2.753254 -2.753254 -1.0226509 0.31665153 -0.050505118 -3.3340993 -2.753254 0 1371600 -2.7532588 -2.7532588 0.049219278 0.060310558 0.049286067 0.03806121 -2.7532588 0 1371700 -2.7532592 -2.7532592 0.00046676575 6.6006e-05 -0.00066283389 0.0019971251 -2.7532592 0 1371800 -2.7532592 -2.7532592 -8.7072865e-05 2.8831755e-05 -6.3228228e-05 -0.00022682212 -2.7532592 0 1371900 -2.7532592 -2.7532592 1.1214233e-06 1.0222721e-06 -6.8197291e-09 2.3488174e-06 -2.7532592 0 1371921 -2.7532592 -2.7532592 1.2347596e-06 1.2799591e-06 -9.777799e-07 3.4020996e-06 -2.7532592 0 Loop time of 0.834196 on 1 procs for 344 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75325400784 -2.75325922708 -2.75325922708 Force two-norm initial, final = 0.00479889 5.42059e-09 Force max component initial, final = 0.00464106 4.7357e-09 Final line search alpha, max atom move = 1 4.7357e-09 Iterations, force evaluations = 344 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77454 | 0.77454 | 0.77454 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011276 | 0.011276 | 0.011276 | 0.0 | 1.35 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.04768 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1371921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371921 -2.7536844 -2.7536844 -1.7677736 0.51601201 -0.075323689 -5.744009 -2.7536844 0 1372000 -2.7536997 -2.7536997 -0.37503484 -0.13209345 -0.2708934 -0.72211766 -2.7536997 0 1372100 -2.7537002 -2.7537002 -0.017438858 0.020097926 -0.050845919 -0.02156858 -2.7537002 0 1372200 -2.7537002 -2.7537002 0.0035236942 -0.0038471138 0.0040780271 0.010340169 -2.7537002 0 1372300 -2.7537002 -2.7537002 0.0056412553 0.0011731128 0.00088587941 0.014864774 -2.7537002 0 1372400 -2.7537002 -2.7537002 -0.0026757282 -0.0029861396 -0.003917319 -0.0011237259 -2.7537002 0 1372500 -2.7537002 -2.7537002 6.9773687e-05 -0.00024469973 0.00041045555 4.3565248e-05 -2.7537002 0 1372600 -2.7537002 -2.7537002 3.3136762e-05 0.00024430082 -0.00013111064 -1.3779897e-05 -2.7537002 0 1372647 -2.7537002 -2.7537002 4.0016156e-07 3.0148546e-05 -6.9567396e-06 -2.1991321e-05 -2.7537002 0 Loop time of 1.60041 on 1 procs for 726 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7536843965 -2.75370019271 -2.75370019271 Force two-norm initial, final = 0.008264 5.99313e-08 Force max component initial, final = 0.0079949 4.19554e-08 Final line search alpha, max atom move = 0.5 2.09777e-08 Iterations, force evaluations = 726 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 94.31 Neigh | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Comm | 0.022005 | 0.022005 | 0.022005 | 0.0 | 1.37 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.07 Other | | 0.06701 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1372647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372647 -2.7543064 -2.7543064 -2.510047 0.68336108 -0.097386785 -8.1161152 -2.7543064 0 1372700 -2.7543365 -2.7543365 -0.30854022 -0.51150001 -0.36994792 -0.044172738 -2.7543365 0 1372800 -2.7543385 -2.7543385 0.034205154 -0.0072459897 0.0041326487 0.1057288 -2.7543385 0 1372900 -2.7543385 -2.7543385 0.0031938579 0.022290361 -0.0012215937 -0.011487193 -2.7543385 0 1373000 -2.7543385 -2.7543385 0.0015304976 -0.019831157 0.033796483 -0.0093738334 -2.7543385 0 1373100 -2.7543385 -2.7543385 0.0015948346 0.00087246714 0.00053944978 0.0033725869 -2.7543385 0 1373118 -2.7543385 -2.7543385 0.00045622184 0.00054582245 0.0006245418 0.00019830127 -2.7543385 0 Loop time of 0.999491 on 1 procs for 471 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 = -2.7543063593 -2.75433854226 -2.75433854226 Force two-norm initial, final = 0.011672 1.35735e-06 Force max component initial, final = 0.0112947 8.68954e-07 Final line search alpha, max atom move = 1 8.68954e-07 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94164 | 0.94164 | 0.94164 | 0.0 | 94.21 Neigh | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Comm | 0.01384 | 0.01384 | 0.01384 | 0.0 | 1.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.04239 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1373118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373118 -2.7551294 -2.7551294 -3.2539105 0.80730897 -0.11394862 -10.455092 -2.7551294 0 1373200 -2.7551838 -2.7551838 0.20731539 -0.12747236 -0.069849931 0.81926845 -2.7551838 0 1373300 -2.755184 -2.755184 0.0097868193 0.0034969613 0.020384795 0.0054787019 -2.755184 0 1373400 -2.755184 -2.755184 4.7489523e-05 0.00013979918 -3.7810473e-05 4.0479861e-05 -2.755184 0 1373474 -2.755184 -2.755184 1.0830203e-06 6.8265708e-07 1.4603516e-06 1.1060522e-06 -2.755184 0 Loop time of 0.755229 on 1 procs for 356 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 = -2.75512944032 -2.75518398552 -2.75518398552 Force two-norm initial, final = 0.0150291 3.21507e-08 Force max component initial, final = 0.0145463 8.56758e-09 Final line search alpha, max atom move = 0.5 4.28379e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70946 | 0.70946 | 0.70946 | 0.0 | 93.94 Neigh | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.11 Comm | 0.011161 | 0.011161 | 0.011161 | 0.0 | 1.48 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.08 Other | | 0.03306 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1373474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373474 -2.7561683 -2.7561683 -3.6532273 1.3336162 -0.06593058 -12.227368 -2.7561683 0 1373500 -2.7562374 -2.7562374 -0.38607311 0.67950002 -0.35651191 -1.4812075 -2.7562374 0 1373600 -2.7562465 -2.7562465 0.019773241 0.54086656 -0.092915881 -0.38863096 -2.7562465 0 1373700 -2.7562477 -2.7562477 -0.057334722 -0.041232932 -0.083548983 -0.04722225 -2.7562477 0 1373800 -2.7562478 -2.7562478 0.0014037356 -0.0074891618 0.0010016299 0.010698739 -2.7562478 0 1373900 -2.7562479 -2.7562479 0.0029632924 -0.002677645 -8.5231753e-05 0.011652754 -2.7562479 0 1374000 -2.7562479 -2.7562479 -0.002321336 -0.0035797405 -0.0037094134 0.00032514581 -2.7562479 0 1374100 -2.7562479 -2.7562479 -3.3012617e-05 -2.4079491e-08 8.7233944e-06 -0.00010773717 -2.7562479 0 1374183 -2.7562479 -2.7562479 5.6427393e-07 -2.0343253e-06 1.6039692e-06 2.1231779e-06 -2.7562479 0 Loop time of 2.59601 on 1 procs for 709 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75616831461 -2.75624785498 -2.75624785498 Force two-norm initial, final = 0.0176599 4.67436e-08 Force max component initial, final = 0.017007 1.08258e-08 Final line search alpha, max atom move = 0.5 5.41288e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4133 | 2.4133 | 2.4133 | 0.0 | 92.96 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.03 Comm | 0.054712 | 0.054712 | 0.054712 | 0.0 | 2.11 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.04 Other | | 0.1259 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1374183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374183 -2.7574375 -2.7574375 -4.4153281 1.3161301 -0.062843553 -14.499271 -2.7574375 0 1374200 -2.757533 -2.757533 0.28067777 0.4206146 0.37580269 0.045616037 -2.757533 0 1374300 -2.7575504 -2.7575504 -0.39104904 -0.35683961 -0.90851859 0.092211094 -2.7575504 0 1374400 -2.7575507 -2.7575507 -0.0056417911 -0.036129076 -0.010637369 0.029841072 -2.7575507 0 1374500 -2.7575508 -2.7575508 0.0068080374 0.011897763 -0.002420851 0.0109472 -2.7575508 0 1374597 -2.7575508 -2.7575508 3.092571e-05 -6.3783625e-05 4.4042079e-05 0.00011251867 -2.7575508 0 Loop time of 0.960739 on 1 procs for 414 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7574374769 -2.75755076323 -2.75755076323 Force two-norm initial, final = 0.0209015 3.04243e-07 Force max component initial, final = 0.0201595 1.56446e-07 Final line search alpha, max atom move = 1 1.56446e-07 Iterations, force evaluations = 414 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90901 | 0.90901 | 0.90901 | 0.0 | 94.62 Neigh | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.09 Comm | 0.012743 | 0.012743 | 0.012743 | 0.0 | 1.33 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.0374 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1374597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374597 -2.7589383 -2.7589383 -5.1405818 1.2299557 -0.059938944 -16.591762 -2.7589383 0 1374600 -2.758958 -2.758958 3.7861522 -7.0777044 -1.8004386 20.2366 -2.758958 0 1374700 -2.7590869 -2.7590869 0.20561681 -0.13789145 -0.26087802 1.0156199 -2.7590869 0 1374800 -2.7590896 -2.7590896 0.22689593 0.4656996 -0.011606539 0.22659474 -2.7590896 0 1374900 -2.75909 -2.75909 -0.036272589 -0.079059279 -0.02659197 -0.0031665193 -2.75909 0 1375000 -2.75909 -2.75909 -0.027719633 -0.021091661 -0.014436961 -0.047630276 -2.75909 0 1375100 -2.75909 -2.75909 0.0078991446 -0.0013479046 0.0026205134 0.022424825 -2.75909 0 1375200 -2.75909 -2.75909 -0.00024348617 0.00020810852 0.00095788279 -0.0018964498 -2.75909 0 1375300 -2.75909 -2.75909 -7.8513898e-05 -0.00010470235 -8.600253e-05 -4.4836812e-05 -2.75909 0 1375304 -2.75909 -2.75909 -8.8679919e-08 1.8262034e-06 -2.1633243e-06 7.1081163e-08 -2.75909 0 Loop time of 1.70427 on 1 procs for 707 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75893833619 -2.7590900352 -2.7590900352 Force two-norm initial, final = 0.0238881 2.74728e-08 Force max component initial, final = 0.0230593 6.69799e-09 Final line search alpha, max atom move = 0.5 3.349e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 94.69 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.11 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 1.26 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.06 Other | | 0.06595 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375304 -2.7606875 -2.7606875 -6.0320123 0.81757397 0.079653768 -18.993265 -2.7606875 0 1375400 -2.7608828 -2.7608828 -0.35969872 -0.091683076 -0.28697862 -0.70043447 -2.7608828 0 1375500 -2.7608845 -2.7608845 0.086655377 0.045828251 0.071038463 0.14309942 -2.7608845 0 1375600 -2.7608845 -2.7608845 -0.023252993 -0.0072725556 -0.019961661 -0.042524764 -2.7608845 0 1375700 -2.7608845 -2.7608845 -0.00339956 0.00037910587 -0.0019504909 -0.008627295 -2.7608845 0 1375800 -2.7608846 -2.7608846 -0.0031281322 -0.010428786 0.0042393703 -0.0031949811 -2.7608846 0 1375900 -2.7608846 -2.7608846 -0.0023972222 -0.0055935095 -0.003893617 0.0022954598 -2.7608846 0 1376000 -2.7608846 -2.7608846 -0.00082656064 -0.00043115707 -0.0018368806 -0.00021164428 -2.7608846 0 1376073 -2.7608846 -2.7608846 -0.00015183941 -8.2909126e-05 -0.00016888203 -0.00020372708 -2.7608846 0 Loop time of 1.72332 on 1 procs for 769 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 = -2.76068753522 -2.76088455344 -2.76088455344 Force two-norm initial, final = 0.027266 4.06618e-07 Force max component initial, final = 0.0263838 2.8301e-07 Final line search alpha, max atom move = 1 2.8301e-07 Iterations, force evaluations = 769 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6218 | 1.6218 | 1.6218 | 0.0 | 94.11 Neigh | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.12 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 1.40 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.07 Other | | 0.07402 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376073 -2.7626811 -2.7626811 -7.3670662 -0.93492438 0.037497607 -21.203772 -2.7626811 0 1376100 -2.76291 -2.76291 0.85391176 1.0975981 2.1987652 -0.73462795 -2.76291 0 1376200 -2.7629238 -2.7629238 -0.15538544 -0.2447049 -0.36322472 0.14177329 -2.7629238 0 1376300 -2.7629251 -2.7629251 -0.19160889 -0.21254036 -0.16711334 -0.19517296 -2.7629251 0 1376400 -2.7629259 -2.7629259 -0.11897232 -0.12288653 0.059284936 -0.29331535 -2.7629259 0 1376500 -2.7629262 -2.7629262 0.080867111 0.031434503 0.10908246 0.10208437 -2.7629262 0 1376600 -2.7629262 -2.7629262 -0.0047425389 -0.0017412105 -0.0074468118 -0.0050395945 -2.7629262 0 1376700 -2.7629262 -2.7629262 0.0018773365 0.0011952972 0.0026491561 0.0017875561 -2.7629262 0 1376779 -2.7629262 -2.7629262 -2.4059628e-06 -1.7605009e-06 -3.1353375e-06 -2.32205e-06 -2.7629262 0 Loop time of 1.58156 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 = -2.76268113754 -2.76292620026 -2.76292620026 Force two-norm initial, final = 0.0304156 1.55435e-07 Force max component initial, final = 0.0294385 3.40312e-08 Final line search alpha, max atom move = 0.5 1.70156e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4887 | 1.4887 | 1.4887 | 0.0 | 94.13 Neigh | 0.0036571 | 0.0036571 | 0.0036571 | 0.0 | 0.23 Comm | 0.021952 | 0.021952 | 0.021952 | 0.0 | 1.39 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.07 Other | | 0.06602 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376779 -2.7648773 -2.7648773 -7.4614625 -1.0757437 0.33201841 -21.640662 -2.7648773 0 1376800 -2.765117 -2.765117 -0.45079297 0.39357327 -1.4218059 -0.32414627 -2.765117 0 1376900 -2.7651387 -2.7651387 -0.71079688 -0.11663561 -0.53265137 -1.4831037 -2.7651387 0 1377000 -2.7651426 -2.7651426 0.0070910151 0.23858159 -0.0019363327 -0.21537221 -2.7651426 0 1377100 -2.7651432 -2.7651432 0.11224661 0.2266458 0.06197303 0.048120994 -2.7651432 0 1377200 -2.7651434 -2.7651434 0.025038646 0.02126704 0.0097724465 0.044076452 -2.7651434 0 1377300 -2.7651435 -2.7651435 -0.0074143459 -0.0079326346 -0.0077873996 -0.0065230033 -2.7651435 0 1377400 -2.7651435 -2.7651435 0.0015069001 0.0014686454 0.0024455801 0.00060647465 -2.7651435 0 1377486 -2.7651435 -2.7651435 1.6023243e-06 2.6636166e-06 3.4857223e-07 1.7947841e-06 -2.7651435 0 Loop time of 1.56532 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 = -2.7648773258 -2.76514345904 -2.76514345904 Force two-norm initial, final = 0.0311006 4.47649e-08 Force max component initial, final = 0.0300263 9.35475e-09 Final line search alpha, max atom move = 0.5 4.67737e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 94.00 Neigh | 0.0022569 | 0.0022569 | 0.0022569 | 0.0 | 0.14 Comm | 0.022359 | 0.022359 | 0.022359 | 0.0 | 1.43 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.08 Other | | 0.06792 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377486 -2.7671391 -2.7671391 -7.1655855 -1.080141 0.85166658 -21.268282 -2.7671391 0 1377500 -2.7673556 -2.7673556 -0.36763338 -0.5880232 -0.25148081 -0.26339612 -2.7673556 0 1377600 -2.7673969 -2.7673969 -0.86452501 -1.0058631 -0.23597216 -1.3517398 -2.7673969 0 1377700 -2.767401 -2.767401 -0.16113882 -0.068983251 -0.046199879 -0.36823333 -2.767401 0 1377800 -2.7674013 -2.7674013 0.0072931858 0.12942441 -0.067164375 -0.040380473 -2.7674013 0 1377900 -2.7674014 -2.7674014 0.014049216 -0.007769404 -0.0073982865 0.057315338 -2.7674014 0 1378000 -2.7674014 -2.7674014 -0.028226519 -0.034549815 -0.019285394 -0.030844347 -2.7674014 0 1378100 -2.7674014 -2.7674014 0.00022175226 0.0094543249 0.0031744676 -0.011963536 -2.7674014 0 1378200 -2.7674014 -2.7674014 -0.010328087 -0.0069811533 -0.012572452 -0.011430656 -2.7674014 0 1378300 -2.7674014 -2.7674014 0.00020496497 -0.0014830457 6.043966e-06 0.0020918966 -2.7674014 0 1378400 -2.7674014 -2.7674014 8.4650776e-05 7.9101416e-05 0.00011622901 5.8621903e-05 -2.7674014 0 1378500 -2.7674014 -2.7674014 -2.1038193e-06 4.3331696e-06 -2.2953211e-06 -8.3493063e-06 -2.7674014 0 1378543 -2.7674014 -2.7674014 2.2204836e-09 1.7878908e-08 -1.1634306e-08 4.1684858e-10 -2.7674014 0 Loop time of 2.30409 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 = -2.76713912842 -2.76740139891 -2.76740139891 Force two-norm initial, final = 0.0306031 2.43261e-09 Force max component initial, final = 0.0294915 4.53579e-10 Final line search alpha, max atom move = 0.5 2.26789e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1651 | 2.1651 | 2.1651 | 0.0 | 93.97 Neigh | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.07 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 1.46 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.08 Other | | 0.1016 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1378543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378543 -2.7692823 -2.7692823 -6.8271837 -2.4663209 1.4062104 -19.421441 -2.7692823 0 1378600 -2.7694945 -2.7694945 -1.9623208 -0.68291131 -2.733755 -2.4702962 -2.7694945 0 1378700 -2.7695024 -2.7695024 -0.064582708 0.0026020882 -0.09821727 -0.098132943 -2.7695024 0 1378800 -2.7695025 -2.7695025 -0.0015480486 -0.022149819 0.024275268 -0.0067695947 -2.7695025 0 1378900 -2.7695025 -2.7695025 -0.0017920013 -0.0052412696 -0.0062800798 0.0061453456 -2.7695025 0 1379000 -2.7695025 -2.7695025 -0.00078184771 -0.00058053039 -0.00070219794 -0.0010628148 -2.7695025 0 1379100 -2.7695025 -2.7695025 1.6766546e-06 5.3434503e-06 8.9315473e-06 -9.2450337e-06 -2.7695025 0 1379200 -2.7695025 -2.7695025 1.2089611e-05 1.054437e-05 8.8361455e-06 1.6888319e-05 -2.7695025 0 1379250 -2.7695025 -2.7695025 -1.4920987e-08 -4.0161287e-08 1.2704128e-08 -1.7305804e-08 -2.7695025 0 Loop time of 1.56347 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 = -2.76928234706 -2.76950253726 -2.76950253726 Force two-norm initial, final = 0.0281846 8.81708e-10 Force max component initial, final = 0.026915 1.72842e-10 Final line search alpha, max atom move = 0.5 8.64208e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 93.98 Neigh | 0.0032172 | 0.0032172 | 0.0032172 | 0.0 | 0.21 Comm | 0.022291 | 0.022291 | 0.022291 | 0.0 | 1.43 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.07 Other | | 0.06742 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 7 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379250 -2.7710349 -2.7710349 -5.5173122 -3.4940659 2.3096083 -15.367479 -2.7710349 0 1379300 -2.7711703 -2.7711703 1.2972772 0.52555481 2.3081317 1.0581452 -2.7711703 0 1379400 -2.7711785 -2.7711785 0.15381063 0.68337784 -0.17351934 -0.048426602 -2.7711785 0 1379500 -2.7711797 -2.7711797 -0.071833785 -0.19432047 -0.052662501 0.031481611 -2.7711797 0 1379600 -2.77118 -2.77118 0.0035973791 -0.019023602 0.085748496 -0.055932757 -2.77118 0 1379700 -2.7711801 -2.7711801 0.012217135 0.021850858 0.027293209 -0.012492661 -2.7711801 0 1379800 -2.7711801 -2.7711801 5.6927833e-07 -7.1526572e-06 -9.7441734e-06 1.8604666e-05 -2.7711801 0 1379900 -2.7711801 -2.7711801 -3.4196862e-05 -2.4582257e-05 -3.3805207e-05 -4.4203122e-05 -2.7711801 0 1379966 -2.7711801 -2.7711801 -4.854994e-10 2.3478591e-08 -2.7856335e-08 2.9212452e-09 -2.7711801 0 Loop time of 1.51893 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 = -2.77103491279 -2.77118013913 -2.77118013913 Force two-norm initial, final = 0.0228459 1.00912e-10 Force max component initial, final = 0.021286 3.85642e-11 Final line search alpha, max atom move = 0.5 1.92821e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4274 | 1.4274 | 1.4274 | 0.0 | 93.97 Neigh | 0.00243 | 0.00243 | 0.00243 | 0.0 | 0.16 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 1.44 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.08 Other | | 0.06586 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1379966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379966 -2.7721317 -2.7721317 -3.4161877 -4.3740241 3.4047846 -9.2793237 -2.7721317 0 1380000 -2.7721758 -2.7721758 -0.086662363 -1.0808853 0.18209246 0.63880572 -2.7721758 0 1380100 -2.7721802 -2.7721802 0.093576187 0.4316525 0.13348516 -0.2844091 -2.7721802 0 1380200 -2.772181 -2.772181 -0.055963098 -0.079951685 -0.1564851 0.068547488 -2.772181 0 1380300 -2.772181 -2.772181 0.012408165 0.003562386 0.030031679 0.0036304306 -2.772181 0 1380400 -2.7721811 -2.7721811 -0.011439627 -0.0019526746 -0.0097447435 -0.022621463 -2.7721811 0 1380500 -2.7721811 -2.7721811 0.0025054375 0.0034888731 0.0020663152 0.0019611242 -2.7721811 0 1380600 -2.7721811 -2.7721811 -0.00036620517 -0.0001894323 -0.0010415066 0.00013232344 -2.7721811 0 1380700 -2.7721811 -2.7721811 3.9296451e-05 0.00021442544 -0.00034591149 0.0002493754 -2.7721811 0 1380800 -2.7721811 -2.7721811 0.00033058392 0.00029573218 0.00077868639 -8.26668e-05 -2.7721811 0 1380855 -2.7721811 -2.7721811 -7.7130762e-06 -5.6404698e-05 -7.6675311e-05 0.00010994078 -2.7721811 0 Loop time of 1.89895 on 1 procs for 889 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 = -2.77213173129 -2.77218106158 -2.77218106158 Force two-norm initial, final = 0.0153982 2.89409e-07 Force max component initial, final = 0.0128477 1.52228e-07 Final line search alpha, max atom move = 1 1.52228e-07 Iterations, force evaluations = 889 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7867 | 1.7867 | 1.7867 | 0.0 | 94.09 Neigh | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.10 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 1.41 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.07 Other | | 0.08191 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380855 -2.7724003 -2.7724003 -0.81435599 -4.8310596 4.4161591 -2.0281674 -2.7724003 0 1380900 -2.7724038 -2.7724038 -0.018683598 0.040992335 0.00063239657 -0.097675526 -2.7724038 0 1381000 -2.7724039 -2.7724039 -0.032185629 -0.023405759 -0.025074084 -0.048077044 -2.7724039 0 1381100 -2.7724039 -2.7724039 -0.0027746053 -0.0039853574 -0.0037008104 -0.00063764808 -2.7724039 0 1381200 -2.7724039 -2.7724039 -0.00066202471 -0.0011514661 -0.0041708141 0.003336206 -2.7724039 0 1381300 -2.7724039 -2.7724039 0.0016905578 -0.00071712208 0.0024626983 0.0033260973 -2.7724039 0 1381400 -2.7724039 -2.7724039 0.00089138252 0.00052013623 0.00036585247 0.0017881589 -2.7724039 0 1381500 -2.7724039 -2.7724039 0.00029571666 0.00033172256 9.4361864e-05 0.00046106554 -2.7724039 0 1381600 -2.7724039 -2.7724039 -0.00055741105 -0.00043834161 -0.00070936488 -0.00052452665 -2.7724039 0 1381662 -2.7724039 -2.7724039 0.00033004942 0.00067476522 1.1341274e-05 0.00030404175 -2.7724039 0 Loop time of 1.67641 on 1 procs for 807 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 = -2.77240029353 -2.77240387228 -2.77240387228 Force two-norm initial, final = 0.00951875 1.02866e-06 Force max component initial, final = 0.00668735 9.34185e-07 Final line search alpha, max atom move = 1 9.34185e-07 Iterations, force evaluations = 807 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.584 | 1.584 | 1.584 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 1.32 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.06 Other | | 0.06925 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1381662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381662 -2.7719426 -2.7719426 1.5993235 -4.8031071 5.0553289 4.5457487 -2.7719426 0 1381700 -2.7719543 -2.7719543 -0.12821451 -0.49813814 -0.073445539 0.18694017 -2.7719543 0 1381800 -2.7719549 -2.7719549 -0.045056116 -0.058652203 -0.058673146 -0.017842999 -2.7719549 0 1381900 -2.7719549 -2.7719549 -0.012971832 -0.0076680805 -0.019465183 -0.011782233 -2.7719549 0 1382000 -2.7719549 -2.7719549 -0.000921161 -0.0021757159 0.0021604309 -0.002748198 -2.7719549 0 1382100 -2.7719549 -2.7719549 0.00016147765 -0.00010561575 2.1999868e-05 0.00056804884 -2.7719549 0 1382200 -2.7719549 -2.7719549 -7.0881216e-07 -1.1851665e-05 -7.4303948e-06 1.7155623e-05 -2.7719549 0 1382222 -2.7719549 -2.7719549 -7.5272158e-06 -9.8536127e-06 -8.7428858e-06 -3.9851488e-06 -2.7719549 0 Loop time of 1.30039 on 1 procs for 560 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7719426075 -2.77195490845 -2.77195490845 Force two-norm initial, final = 0.0116607 1.93178e-08 Force max component initial, final = 0.00699744 1.36437e-08 Final line search alpha, max atom move = 1 1.36437e-08 Iterations, force evaluations = 560 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 1.34 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.07 Other | | 0.05286 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 1382222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382222 -2.772717 -2.772717 -2.7255307 -0.49598082 -0.26276063 -7.4178507 -2.772717 0 1382300 -2.7727471 -2.7727471 -0.21805645 -0.69321798 -0.12230366 0.16135228 -2.7727471 0 1382400 -2.7727479 -2.7727479 -0.052571377 -0.063583459 -0.0077551806 -0.086375491 -2.7727479 0 1382500 -2.7727479 -2.7727479 0.0057132022 0.0059843022 0.040205213 -0.029049908 -2.7727479 0 1382600 -2.7727479 -2.7727479 -0.005826803 -0.0072179847 0.0029815765 -0.013244001 -2.7727479 0 1382700 -2.7727479 -2.7727479 -0.010189572 -0.016529083 -0.00170756 -0.012332072 -2.7727479 0 1382800 -2.7727479 -2.7727479 -0.0032250286 -0.004741194 -0.0046379998 -0.00029589209 -2.7727479 0 1382900 -2.7727479 -2.7727479 -0.0032662433 -0.0030719548 -0.0084824843 0.0017557091 -2.7727479 0 1383000 -2.7727479 -2.7727479 0.00065421643 0.0012660649 0.00086408448 -0.00016750008 -2.7727479 0 1383100 -2.7727479 -2.7727479 0.00011026951 0.00066986843 0.00012281963 -0.00046187954 -2.7727479 0 1383200 -2.7727479 -2.7727479 -2.1591366e-05 -1.0052375e-06 6.9274025e-06 -7.0696264e-05 -2.7727479 0 1383279 -2.7727479 -2.7727479 -2.9001019e-10 1.4621046e-08 -1.1797e-08 -3.6940763e-09 -2.7727479 0 Loop time of 2.31562 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 = -2.77271695421 -2.77274792954 -2.77274792954 Force two-norm initial, final = 0.0107025 2.63552e-09 Force max component initial, final = 0.0102686 5.92476e-10 Final line search alpha, max atom move = 0.5 2.96238e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1797 | 2.1797 | 2.1797 | 0.0 | 94.13 Neigh | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.05 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 1.40 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.08 Other | | 0.1002 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383279 -2.771954 -2.771954 2.8140428 -4.4463275 5.2159042 7.6725516 -2.771954 0 1383300 -2.7719811 -2.7719811 -0.21559945 0.43494507 -0.52244444 -0.55929899 -2.7719811 0 1383400 -2.7719855 -2.7719855 0.041311168 -0.015835498 0.050619198 0.089149805 -2.7719855 0 1383500 -2.7719856 -2.7719856 0.033430759 0.054044642 0.027150675 0.019096959 -2.7719856 0 1383600 -2.7719856 -2.7719856 -0.0114645 -0.0059855664 -0.0087112558 -0.019696677 -2.7719856 0 1383700 -2.7719856 -2.7719856 4.2213752e-05 4.3373998e-05 0.00024703499 -0.00016376773 -2.7719856 0 1383714 -2.7719856 -2.7719856 0.0003716328 0.00010662441 0.00024873119 0.00075954279 -2.7719856 0 Loop time of 0.940941 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77195404849 -2.77198557075 -2.77198557075 Force two-norm initial, final = 0.0145587 1.12496e-06 Force max component initial, final = 0.0106193 1.05121e-06 Final line search alpha, max atom move = 1 1.05121e-06 Iterations, force evaluations = 435 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88533 | 0.88533 | 0.88533 | 0.0 | 94.09 Neigh | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.22 Comm | 0.013152 | 0.013152 | 0.013152 | 0.0 | 1.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.06 Other | | 0.03966 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383714 -2.7709348 -2.7709348 3.58861 -4.2561857 4.8754248 10.146591 -2.7709348 0 1383800 -2.770986 -2.770986 0.72948608 0.46019708 1.0096878 0.71857333 -2.770986 0 1383900 -2.7709871 -2.7709871 -0.002933722 0.024552976 -0.015302092 -0.01805205 -2.7709871 0 1384000 -2.7709871 -2.7709871 -0.029165058 -0.063964959 -0.024932632 0.0014024169 -2.7709871 0 1384100 -2.7709871 -2.7709871 0.03551487 0.012305897 0.045282352 0.048956361 -2.7709871 0 1384200 -2.7709871 -2.7709871 -0.011134635 -0.017882628 -0.0082414558 -0.00727982 -2.7709871 0 1384300 -2.7709871 -2.7709871 0.0012942797 0.0023363831 0.0031334086 -0.0015869527 -2.7709871 0 1384400 -2.7709871 -2.7709871 2.5819814e-05 3.1390841e-05 -0.00016158521 0.00020765381 -2.7709871 0 1384431 -2.7709871 -2.7709871 -0.00015702704 -5.7132123e-05 -0.00011005572 -0.00030389328 -2.7709871 0 Loop time of 1.60448 on 1 procs for 717 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 = -2.77093482451 -2.77098708265 -2.77098708265 Force two-norm initial, final = 0.0171303 4.55397e-07 Force max component initial, final = 0.014046 4.20652e-07 Final line search alpha, max atom move = 1 4.20652e-07 Iterations, force evaluations = 717 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 94.05 Neigh | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.10 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 1.46 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.07 Other | | 0.06899 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19782 ave 19782 max 19782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19782 Ave neighs/atom = 170.534 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 : 1384431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384431 -2.7698918 -2.7698918 3.9506436 -3.4000827 4.577702 10.674311 -2.7698918 0 1384500 -2.7699473 -2.7699473 0.45440213 -0.33230768 1.0477296 0.64778452 -2.7699473 0 1384600 -2.7699483 -2.7699483 0.00012727759 0.00026911295 -7.8111634e-05 0.00019083147 -2.7699483 0 1384700 -2.7699483 -2.7699483 -0.0010436912 0.0025796988 0.0021348578 -0.0078456303 -2.7699483 0 1384800 -2.7699483 -2.7699483 0.009363542 0.016869818 0.0036954536 0.0075253546 -2.7699483 0 1384900 -2.7699483 -2.7699483 0.0014057767 0.00020521675 0.0029087108 0.0011034025 -2.7699483 0 1384985 -2.7699483 -2.7699483 0.00011916148 0.00029073958 -4.0372192e-05 0.00010711705 -2.7699483 0 Loop time of 1.2175 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 = -2.76989180304 -2.76994832724 -2.76994832724 Force two-norm initial, final = 0.0172656 4.92299e-07 Force max component initial, final = 0.0147797 4.02719e-07 Final line search alpha, max atom move = 1 4.02719e-07 Iterations, force evaluations = 554 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1412 | 1.1412 | 1.1412 | 0.0 | 93.73 Neigh | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.18 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 1.50 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.08 Other | | 0.05486 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19798 Ave neighs/atom = 170.672 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 : 1384985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384985 -2.7689605 -2.7689605 3.9403739 -2.6395262 3.7258785 10.73477 -2.7689605 0 1385000 -2.7690031 -2.7690031 0.80228518 1.3869851 0.94581142 0.074059043 -2.7690031 0 1385100 -2.7690101 -2.7690101 -0.0011067913 0.042286732 -0.035713898 -0.0098932078 -2.7690101 0 1385200 -2.7690101 -2.7690101 0.040342146 0.071750456 0.0045736257 0.044702355 -2.7690101 0 1385300 -2.7690101 -2.7690101 -0.0026949705 0.0016300852 -0.0094221223 -0.00029287439 -2.7690101 0 1385400 -2.7690101 -2.7690101 0.00051433092 -0.0001933329 -0.00028129426 0.0020176199 -2.7690101 0 1385500 -2.7690101 -2.7690101 -0.00060731685 -0.0014228798 0.00068464007 -0.0010837109 -2.7690101 0 1385600 -2.7690101 -2.7690101 0.00015683424 0.00059690395 -9.7585127e-05 -2.8816109e-05 -2.7690101 0 1385689 -2.7690101 -2.7690101 -6.2510538e-06 -1.9866045e-05 3.2271674e-06 -2.1142834e-06 -2.7690101 0 Loop time of 1.54869 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 = -2.76896052648 -2.76901014815 -2.76901014815 Force two-norm initial, final = 0.0166001 5.04238e-08 Force max component initial, final = 0.0148672 2.75231e-08 Final line search alpha, max atom move = 0.5 1.37615e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 94.08 Neigh | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 0.13 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 1.41 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.07 Other | | 0.06638 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385689 -2.7682149 -2.7682149 2.7165948 -2.218127 2.6283438 7.7395675 -2.7682149 0 1385700 -2.768239 -2.768239 -0.48065998 -0.52394323 0.1813114 -1.0993481 -2.768239 0 1385800 -2.7682443 -2.7682443 0.079333157 0.14179138 0.089445946 0.006762145 -2.7682443 0 1385900 -2.7682444 -2.7682444 -0.051017247 -0.098025975 -0.04785241 -0.0071733561 -2.7682444 0 1385981 -2.7682444 -2.7682444 -0.00013546772 -0.00013935531 -0.00016842267 -9.862518e-05 -2.7682444 0 Loop time of 0.633407 on 1 procs for 292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7682148688 -2.76824435658 -2.76824435658 Force two-norm initial, final = 0.0121028 3.62461e-07 Force max component initial, final = 0.0107216 2.33348e-07 Final line search alpha, max atom move = 1 2.33348e-07 Iterations, force evaluations = 292 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59479 | 0.59479 | 0.59479 | 0.0 | 93.90 Neigh | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.32 Comm | 0.0090625 | 0.0090625 | 0.0090625 | 0.0 | 1.43 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.07 Other | | 0.02702 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1385981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385981 -2.7676833 -2.7676833 2.0423623 -1.2752847 1.898577 5.5037947 -2.7676833 0 1386000 -2.7676964 -2.7676964 -0.21825291 -0.30531731 -0.43007598 0.080634542 -2.7676964 0 1386100 -2.7676981 -2.7676981 0.048417463 0.015231834 0.026734165 0.10328639 -2.7676981 0 1386200 -2.7676982 -2.7676982 0.0059347656 0.0087463826 0.012243324 -0.0031854099 -2.7676982 0 1386300 -2.7676982 -2.7676982 -0.0030332973 0.00042806149 -0.0010817863 -0.008446167 -2.7676982 0 1386400 -2.7676982 -2.7676982 -4.5066202e-05 3.1329216e-05 -0.00022771428 6.118646e-05 -2.7676982 0 1386500 -2.7676982 -2.7676982 -7.4293301e-05 -0.00010959409 -5.1721662e-05 -6.1564152e-05 -2.7676982 0 1386600 -2.7676982 -2.7676982 -1.8200589e-05 -3.0802427e-05 4.1615185e-06 -2.7960859e-05 -2.7676982 0 1386609 -2.7676982 -2.7676982 2.7295419e-05 8.1589031e-06 4.1870709e-05 3.1856644e-05 -2.7676982 0 Loop time of 1.33236 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 = -2.7676832592 -2.76769820701 -2.76769820701 Force two-norm initial, final = 0.00851992 7.55006e-08 Force max component initial, final = 0.00762572 5.80201e-08 Final line search alpha, max atom move = 1 5.80201e-08 Iterations, force evaluations = 628 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 94.08 Neigh | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.09 Comm | 0.018941 | 0.018941 | 0.018941 | 0.0 | 1.42 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.07 Other | | 0.05771 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1386609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386609 -2.7673819 -2.7673819 1.1226541 -0.65117683 1.0240195 2.9951197 -2.7673819 0 1386700 -2.7673862 -2.7673862 -0.10650594 -0.12326426 -0.15930189 -0.03695169 -2.7673862 0 1386800 -2.7673863 -2.7673863 0.028778563 0.0083027677 -0.0034099703 0.081442891 -2.7673863 0 1386900 -2.7673863 -2.7673863 0.0092660741 0.020838617 0.0075623331 -0.00060272776 -2.7673863 0 1387000 -2.7673863 -2.7673863 0.01454625 0.014264167 0.016479191 0.01289539 -2.7673863 0 1387100 -2.7673863 -2.7673863 -0.0014539791 -0.00077839988 -0.0015606903 -0.0020228472 -2.7673863 0 1387133 -2.7673863 -2.7673863 1.0914624e-05 -0.00014270722 -3.3031424e-06 0.00017875424 -2.7673863 0 Loop time of 1.34474 on 1 procs for 524 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76738186435 -2.76738630205 -2.76738630205 Force two-norm initial, final = 0.0046183 4.05097e-07 Force max component initial, final = 0.00415041 2.47702e-07 Final line search alpha, max atom move = 1 2.47702e-07 Iterations, force evaluations = 524 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 1.10 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.04891 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1387133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387133 -2.7673221 -2.7673221 0.17685136 -0.064231456 0.16707888 0.42770665 -2.7673221 0 1387200 -2.7673222 -2.7673222 0.010249111 0.00096934243 0.02452251 0.00525548 -2.7673222 0 1387300 -2.7673222 -2.7673222 -0.0017504246 0.00087644124 -0.0057907889 -0.00033692609 -2.7673222 0 1387400 -2.7673222 -2.7673222 0.00047364793 -0.00064506758 0.0022263015 -0.00016029012 -2.7673222 0 1387500 -2.7673222 -2.7673222 -4.3326582e-05 -8.805163e-05 9.2843203e-06 -5.1212437e-05 -2.7673222 0 1387600 -2.7673222 -2.7673222 2.6635213e-06 6.3180701e-06 -1.4656039e-06 3.1380976e-06 -2.7673222 0 1387694 -2.7673222 -2.7673222 2.3530947e-06 3.7378598e-06 8.6290203e-07 2.4585223e-06 -2.7673222 0 Loop time of 1.47742 on 1 procs for 561 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76732209583 -2.76732217769 -2.76732217769 Force two-norm initial, final = 0.00065912 6.39471e-09 Force max component initial, final = 0.000592728 5.1801e-09 Final line search alpha, max atom move = 1 5.1801e-09 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040204 | 0.040204 | 0.040204 | 0.0 | 2.72 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.06356 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1387694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387694 -2.7675145 -2.7675145 -0.76518353 0.66396505 -0.84974742 -2.1097682 -2.7675145 0 1387700 -2.7675162 -2.7675162 -0.031326322 -0.064687451 -0.06020649 0.030914974 -2.7675162 0 1387800 -2.7675169 -2.7675169 0.023426949 0.10764296 -0.016851258 -0.020510851 -2.7675169 0 1387900 -2.7675169 -2.7675169 -0.0020384449 -0.001398257 -0.0029858411 -0.0017312368 -2.7675169 0 1388000 -2.7675169 -2.7675169 0.0017371641 0.001110362 0.00053508217 0.0035660481 -2.7675169 0 1388049 -2.7675169 -2.7675169 3.3192746e-09 -2.1642313e-07 1.0968466e-06 -8.704656e-07 -2.7675169 0 Loop time of 0.800967 on 1 procs for 355 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 = -2.76751454116 -2.76751690541 -2.76751690541 Force two-norm initial, final = 0.00338372 4.22159e-08 Force max component initial, final = 0.00292381 9.20836e-09 Final line search alpha, max atom move = 0.5 4.60418e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7552 | 0.7552 | 0.7552 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011002 | 0.011002 | 0.011002 | 0.0 | 1.37 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.07 Other | | 0.0341 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1388049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388049 -2.7679538 -2.7679538 -1.6575358 1.0633435 -1.5088956 -4.5270551 -2.7679538 0 1388100 -2.7679644 -2.7679644 -0.037287051 -0.12114575 0.054231434 -0.044946833 -2.7679644 0 1388200 -2.7679646 -2.7679646 -0.013900979 -0.022438435 0.01269725 -0.031961752 -2.7679646 0 1388300 -2.7679646 -2.7679646 -0.00069628257 -0.00029334779 -0.00022719256 -0.0015683074 -2.7679646 0 1388400 -2.7679646 -2.7679646 -1.668565e-05 -1.5412628e-05 -3.4708587e-05 6.4264577e-08 -2.7679646 0 1388403 -2.7679646 -2.7679646 -8.08741e-07 -2.4820942e-05 1.4593679e-05 7.8010396e-06 -2.7679646 0 Loop time of 1.44992 on 1 procs for 354 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76795377001 -2.76796462424 -2.76796462424 Force two-norm initial, final = 0.00699249 4.40598e-08 Force max component initial, final = 0.00627346 3.43911e-08 Final line search alpha, max atom move = 0.5 1.71955e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3711 | 1.3711 | 1.3711 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03305 | 0.03305 | 0.03305 | 0.0 | 2.28 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Other | | 0.04516 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388403 -2.7686128 -2.7686128 -2.2658717 1.9239045 -2.1271734 -6.5943461 -2.7686128 0 1388500 -2.768636 -2.768636 -0.033655536 0.056282777 -0.044672378 -0.11257701 -2.768636 0 1388600 -2.7686363 -2.7686363 -0.020988019 -0.064513384 -0.061624743 0.06317407 -2.7686363 0 1388700 -2.7686363 -2.7686363 0.027617408 0.022121644 0.025258053 0.035472528 -2.7686363 0 1388800 -2.7686363 -2.7686363 -0.0016642552 0.0018988826 -0.0033850914 -0.0035065568 -2.7686363 0 1388900 -2.7686363 -2.7686363 0.00032126189 0.00084323067 0.00085531027 -0.00073475526 -2.7686363 0 1389000 -2.7686363 -2.7686363 -3.384995e-05 1.3061237e-05 -2.8195033e-05 -8.6416055e-05 -2.7686363 0 1389100 -2.7686363 -2.7686363 -2.9512067e-06 -6.3593594e-06 -1.0764412e-05 8.2701508e-06 -2.7686363 0 1389200 -2.7686363 -2.7686363 -2.6086393e-09 -4.4348623e-08 1.0221251e-07 -6.5689802e-08 -2.7686363 0 1389300 -2.7686363 -2.7686363 -5.3751033e-11 2.3511647e-10 1.097827e-10 -5.0615227e-10 -2.7686363 0 1389360 -2.7686363 -2.7686363 -3.1699412e-11 2.9735309e-12 -8.6429812e-11 -1.1641954e-11 -2.7686363 0 Loop time of 3.58709 on 1 procs for 957 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76861281762 -2.76863634546 -2.76863634546 Force two-norm initial, final = 0.0102803 1.59525e-13 Force max component initial, final = 0.00913721 1.19742e-13 Final line search alpha, max atom move = 1 1.19742e-13 Iterations, force evaluations = 957 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3741 | 3.3741 | 3.3741 | 0.0 | 94.06 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.03 Comm | 0.063383 | 0.063383 | 0.063383 | 0.0 | 1.77 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.04 Other | | 0.1466 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389360 -2.7694647 -2.7694647 -2.7313476 2.6521413 -2.9364076 -7.9097765 -2.7694647 0 1389400 -2.7694994 -2.7694994 0.95268668 0.90877293 1.5145756 0.43471155 -2.7694994 0 1389500 -2.7695013 -2.7695013 -0.0052693153 0.0036333925 0.011972229 -0.031413568 -2.7695013 0 1389600 -2.7695013 -2.7695013 -0.03425761 -0.001480091 -0.058523191 -0.042769548 -2.7695013 0 1389700 -2.7695013 -2.7695013 0.00057143334 0.0022041989 -0.0036986983 0.0032087994 -2.7695013 0 1389800 -2.7695013 -2.7695013 0.00035192894 0.00044625913 0.00036827059 0.0002412571 -2.7695013 0 1389900 -2.7695013 -2.7695013 3.1366556e-05 6.7744557e-06 9.8449145e-06 7.7480298e-05 -2.7695013 0 1390000 -2.7695013 -2.7695013 -5.6397167e-07 -8.7474913e-06 -1.8552866e-06 8.9108629e-06 -2.7695013 0 1390041 -2.7695013 -2.7695013 -8.4697899e-07 -8.5656236e-07 -1.1118114e-06 -5.7256318e-07 -2.7695013 0 Loop time of 2.53204 on 1 procs for 681 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76946469357 -2.76950133033 -2.76950133033 Force two-norm initial, final = 0.01266 2.11093e-09 Force max component initial, final = 0.0109581 1.54008e-09 Final line search alpha, max atom move = 1 1.54008e-09 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3604 | 2.3604 | 2.3604 | 0.0 | 93.22 Neigh | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.07 Comm | 0.040658 | 0.040658 | 0.040658 | 0.0 | 1.61 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.05 Other | | 0.1275 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390041 -2.7704466 -2.7704466 -4.1912063 2.0863815 -4.2485904 -10.41141 -2.7704466 0 1390100 -2.7704993 -2.7704993 0.28069159 0.056408096 0.095798874 0.6898678 -2.7704993 0 1390200 -2.770502 -2.770502 -0.021866179 0.14427709 -0.028915384 -0.18096024 -2.770502 0 1390300 -2.7705022 -2.7705022 0.0035596423 0.0051474051 -0.027561069 0.033092591 -2.7705022 0 1390400 -2.7705022 -2.7705022 0.0061308501 0.0069258565 0.0067795619 0.0046871318 -2.7705022 0 1390500 -2.7705022 -2.7705022 -0.00088868369 -0.0017197119 -0.0017179606 0.0007716214 -2.7705022 0 1390600 -2.7705022 -2.7705022 -0.00034405079 -0.00047630931 -0.00043951497 -0.00011632809 -2.7705022 0 1390700 -2.7705022 -2.7705022 -1.1426291e-06 -1.1427693e-06 -1.1684853e-06 -1.1166326e-06 -2.7705022 0 1390745 -2.7705022 -2.7705022 6.9464152e-08 1.046517e-08 9.4760498e-09 1.8845124e-07 -2.7705022 0 Loop time of 1.98662 on 1 procs for 704 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77044664634 -2.77050219467 -2.77050219467 Force two-norm initial, final = 0.0162799 6.13919e-10 Force max component initial, final = 0.0144211 2.61037e-10 Final line search alpha, max atom move = 0.5 1.30518e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8844 | 1.8844 | 1.8844 | 0.0 | 94.85 Neigh | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 1.21 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.06 Other | | 0.07562 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1390745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390745 -2.7714733 -2.7714733 -3.5130928 3.5179848 -4.5152514 -9.5420118 -2.7714733 0 1390800 -2.7715235 -2.7715235 0.60193753 0.63114627 0.49334482 0.6813215 -2.7715235 0 1390900 -2.7715251 -2.7715251 -0.054056633 0.035933847 -0.014532967 -0.18357078 -2.7715251 0 1391000 -2.7715251 -2.7715251 -0.00083906746 0.0018098945 -0.0061309601 0.0018038632 -2.7715251 0 1391100 -2.7715251 -2.7715251 -0.00018413313 -0.0002670687 -0.0001625857 -0.000122745 -2.7715251 0 1391200 -2.7715251 -2.7715251 -2.2999902e-05 0.00044954918 -0.00084037506 0.00032182617 -2.7715251 0 1391205 -2.7715251 -2.7715251 0.00049793137 0.00096926919 0.0004427886 8.1736331e-05 -2.7715251 0 Loop time of 1.29054 on 1 procs for 460 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77147327222 -2.77152512435 -2.77152512435 Force two-norm initial, final = 0.0158487 1.50323e-06 Force max component initial, final = 0.0132132 1.34163e-06 Final line search alpha, max atom move = 1 1.34163e-06 Iterations, force evaluations = 460 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2182 | 1.2182 | 1.2182 | 0.0 | 94.39 Neigh | 0.0034904 | 0.0034904 | 0.0034904 | 0.0 | 0.27 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 1.29 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.07 Other | | 0.05123 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1391205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391205 -2.7723378 -2.7723378 -2.7322932 4.3339778 -4.6462325 -7.8846249 -2.7723378 0 1391300 -2.7723735 -2.7723735 0.23974102 0.40671152 0.034001161 0.27851039 -2.7723735 0 1391400 -2.7723741 -2.7723741 0.016702099 0.030169782 0.00041382039 0.019522695 -2.7723741 0 1391500 -2.7723741 -2.7723741 -0.0020876621 -0.031374209 0.031032752 -0.0059215291 -2.7723741 0 1391600 -2.7723741 -2.7723741 -0.0015542518 -0.0015868486 -0.0022815975 -0.00079430927 -2.7723741 0 1391700 -2.7723741 -2.7723741 9.6461969e-05 2.0116579e-05 -2.5508697e-07 0.00026952441 -2.7723741 0 1391800 -2.7723741 -2.7723741 -0.00015999336 -0.00010489301 -0.00024137932 -0.00013370774 -2.7723741 0 1391847 -2.7723741 -2.7723741 2.8849885e-05 8.8235405e-05 1.3084566e-05 -1.4770314e-05 -2.7723741 0 Loop time of 1.92793 on 1 procs for 642 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77233783131 -2.77237408408 -2.77237408408 Force two-norm initial, final = 0.0143555 1.3013e-07 Force max component initial, final = 0.0109156 1.22105e-07 Final line search alpha, max atom move = 1 1.22105e-07 Iterations, force evaluations = 642 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 94.98 Neigh | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.10 Comm | 0.022661 | 0.022661 | 0.022661 | 0.0 | 1.18 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.06 Other | | 0.07085 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391847 -2.7728041 -2.7728041 -1.6806275 4.3804083 -5.2009325 -4.2213584 -2.7728041 0 1391900 -2.7728154 -2.7728154 0.0029346151 0.46893364 -0.30187573 -0.15825407 -2.7728154 0 1392000 -2.7728156 -2.7728156 0.0032177123 0.012215831 -0.0087395581 0.006176864 -2.7728156 0 1392100 -2.7728156 -2.7728156 -0.0001334506 0.00011265169 -0.0003104444 -0.00020255909 -2.7728156 0 1392199 -2.7728156 -2.7728156 1.0079701e-07 1.1053288e-06 -1.9758904e-06 1.1729527e-06 -2.7728156 0 Loop time of 1.22668 on 1 procs for 352 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77280412705 -2.77281558073 -2.77281558073 Force two-norm initial, final = 0.011203 5.28997e-09 Force max component initial, final = 0.00719898 2.73527e-09 Final line search alpha, max atom move = 1 2.73527e-09 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027774 | 0.027774 | 0.027774 | 0.0 | 2.26 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Other | | 0.06168 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1392199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392199 -2.7725951 -2.7725951 0.80970398 5.3165001 -4.9522773 2.0648891 -2.7725951 0 1392200 -2.7725969 -2.7725969 -0.97185323 -0.48561021 -1.2172358 -1.2127137 -2.7725969 0 1392300 -2.772599 -2.772599 -0.0031619568 -0.0005850798 -0.023251692 0.014350902 -2.772599 0 1392400 -2.772599 -2.772599 -0.0025841333 -0.0060086967 -0.0078402641 0.0060965607 -2.772599 0 1392500 -2.772599 -2.772599 -0.0048643023 -0.012687 -0.0039085742 0.0020026667 -2.772599 0 1392600 -2.772599 -2.772599 0.00030891463 0.00041989799 -0.00036093659 0.00086778251 -2.772599 0 1392700 -2.772599 -2.772599 0.00056677225 0.00076227542 0.00025297119 0.00068507015 -2.772599 0 1392736 -2.772599 -2.772599 3.4443376e-05 0.00015839653 -7.0145156e-05 1.5078754e-05 -2.772599 0 Loop time of 1.83697 on 1 procs for 537 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7725951074 -2.77259900929 -2.77259900929 Force two-norm initial, final = 0.0104859 2.47372e-07 Force max component initial, final = 0.00735817 2.19186e-07 Final line search alpha, max atom move = 1 2.19186e-07 Iterations, force evaluations = 537 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7159 | 1.7159 | 1.7159 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 1.03 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.1009 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1392736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392736 -2.7715518 -2.7715518 3.7250701 5.3356648 -4.2317187 10.071264 -2.7715518 0 1392800 -2.7716032 -2.7716032 0.208473 0.32559059 0.084537836 0.21529057 -2.7716032 0 1392900 -2.7716043 -2.7716043 -0.021097168 -0.040214818 -0.021289637 -0.0017870477 -2.7716043 0 1393000 -2.7716043 -2.7716043 -0.014920398 -0.050882828 -0.016474028 0.022595662 -2.7716043 0 1393100 -2.7716043 -2.7716043 0.0043478136 0.0012833707 0.0024426596 0.0093174106 -2.7716043 0 1393200 -2.7716043 -2.7716043 -0.00064884631 -0.003273115 0.005604093 -0.004277517 -2.7716043 0 1393300 -2.7716043 -2.7716043 -0.0001534152 0.0018311139 -0.0028878559 0.00059649635 -2.7716043 0 1393400 -2.7716043 -2.7716043 0.00026300016 -2.3481197e-06 0.001170618 -0.00037926942 -2.7716043 0 1393443 -2.7716043 -2.7716043 -4.4343357e-06 -4.5399154e-06 -1.2082156e-05 3.3190645e-06 -2.7716043 0 Loop time of 1.69667 on 1 procs for 707 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77155180068 -2.77160431176 -2.77160431176 Force two-norm initial, final = 0.0172913 2.77234e-07 Force max component initial, final = 0.0139396 5.71554e-08 Final line search alpha, max atom move = 0.5 2.85777e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6008 | 1.6008 | 1.6008 | 0.0 | 94.35 Neigh | 0.0021026 | 0.0021026 | 0.0021026 | 0.0 | 0.12 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 1.34 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.07 Other | | 0.06966 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393443 -2.7697582 -2.7697582 6.5514353 4.7549783 -3.2018625 18.10119 -2.7697582 0 1393500 -2.7699098 -2.7699098 -0.37660811 -0.60334459 -0.42940584 -0.09707391 -2.7699098 0 1393600 -2.7699162 -2.7699162 0.05605234 0.21812168 0.010009468 -0.059974131 -2.7699162 0 1393700 -2.7699163 -2.7699163 0.058912103 0.073022746 0.055667593 0.048045969 -2.7699163 0 1393800 -2.7699163 -2.7699163 -0.0071812997 -0.0019667298 -0.0013856587 -0.018191511 -2.7699163 0 1393900 -2.7699163 -2.7699163 -0.0034312475 -0.0018391882 -0.0014725304 -0.0069820239 -2.7699163 0 1394000 -2.7699163 -2.7699163 -1.4805421e-05 -4.537933e-06 -1.4900369e-07 -3.9729327e-05 -2.7699163 0 1394100 -2.7699163 -2.7699163 -1.6802736e-06 9.6865903e-06 1.536073e-05 -3.0088141e-05 -2.7699163 0 1394200 -2.7699163 -2.7699163 7.4386301e-08 -1.4845395e-06 -4.0987832e-07 2.1175767e-06 -2.7699163 0 1394228 -2.7699163 -2.7699163 -1.5939014e-07 -2.3456115e-07 -8.7440502e-08 -1.5616878e-07 -2.7699163 0 Loop time of 2.05707 on 1 procs for 785 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76975821023 -2.76991631122 -2.76991631122 Force two-norm initial, final = 0.0272283 4.83772e-10 Force max component initial, final = 0.0250592 3.24843e-10 Final line search alpha, max atom move = 1 3.24843e-10 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9296 | 1.9296 | 1.9296 | 0.0 | 93.80 Neigh | 0.0029104 | 0.0029104 | 0.0029104 | 0.0 | 0.14 Comm | 0.042452 | 0.042452 | 0.042452 | 0.0 | 2.06 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.07 Other | | 0.08047 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1394228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394228 -2.7675385 -2.7675385 8.7040136 3.5149436 -1.5660994 24.163197 -2.7675385 0 1394300 -2.7678022 -2.7678022 -0.34301401 -0.6072502 -0.10087394 -0.32091788 -2.7678022 0 1394400 -2.7678068 -2.7678068 -0.19592865 -0.23129604 -0.21773949 -0.13875042 -2.7678068 0 1394500 -2.7678069 -2.7678069 0.0016353856 0.00088571157 0.019044007 -0.015023562 -2.7678069 0 1394600 -2.7678069 -2.7678069 0.0093310128 0.010590565 0.004613242 0.012789231 -2.7678069 0 1394700 -2.7678069 -2.7678069 0.00041687936 0.0010487177 0.00014426795 5.7652448e-05 -2.7678069 0 1394800 -2.7678069 -2.7678069 -0.000643299 -0.0009017863 -0.00029832378 -0.00072978692 -2.7678069 0 1394900 -2.7678069 -2.7678069 -0.00011111666 -0.0002332873 -0.00014147806 4.1415381e-05 -2.7678069 0 1394961 -2.7678069 -2.7678069 -3.871022e-08 1.4754678e-06 -1.7104891e-06 1.1889059e-07 -2.7678069 0 Loop time of 1.89628 on 1 procs for 733 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76753849472 -2.76780688276 -2.76780688276 Force two-norm initial, final = 0.035161 4.38233e-09 Force max component initial, final = 0.033465 2.37031e-09 Final line search alpha, max atom move = 0.5 1.18515e-09 Iterations, force evaluations = 733 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7879 | 1.7879 | 1.7879 | 0.0 | 94.29 Neigh | 0.0066321 | 0.0066321 | 0.0066321 | 0.0 | 0.35 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 1.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.07 Other | | 0.07495 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1394961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394961 -2.7652025 -2.7652025 8.90413 1.5266266 -1.5457385 26.731502 -2.7652025 0 1395000 -2.7655046 -2.7655046 0.19982883 1.0495839 0.099787875 -0.54988525 -2.7655046 0 1395100 -2.7655169 -2.7655169 -0.90540156 -0.7095896 -0.83916908 -1.167446 -2.7655169 0 1395200 -2.7655174 -2.7655174 0.001659824 -0.013063839 -0.02729246 0.045335772 -2.7655174 0 1395300 -2.7655174 -2.7655174 0.11217841 0.13437323 0.12366156 0.078500446 -2.7655174 0 1395400 -2.7655175 -2.7655175 -0.00027572558 0.0074099745 0.0089331257 -0.017170277 -2.7655175 0 1395500 -2.7655175 -2.7655175 0.00010250455 0.00023940034 -0.00014009138 0.0002082047 -2.7655175 0 1395600 -2.7655175 -2.7655175 -1.3821441e-05 -1.24577e-06 -1.686102e-05 -2.3357534e-05 -2.7655175 0 1395671 -2.7655175 -2.7655175 -1.9761348e-09 -9.4546051e-09 1.3460691e-08 -9.9344901e-09 -2.7655175 0 Loop time of 2.17711 on 1 procs for 710 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76520245632 -2.765517462 -2.765517462 Force two-norm initial, final = 0.0385795 8.62772e-10 Force max component initial, final = 0.0370421 2.07352e-10 Final line search alpha, max atom move = 0.5 1.03676e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0181 | 2.0181 | 2.0181 | 0.0 | 92.70 Neigh | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 0.18 Comm | 0.029823 | 0.029823 | 0.029823 | 0.0 | 1.37 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.05 Other | | 0.124 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1395671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395671 -2.7629338 -2.7629338 9.3071159 0.76966166 -0.79881483 27.950501 -2.7629338 0 1395700 -2.7632374 -2.7632374 -2.7668868 1.6190676 -3.8970033 -6.0227246 -2.7632374 0 1395800 -2.7632589 -2.7632589 0.045749631 -0.072507033 0.25954427 -0.049788342 -2.7632589 0 1395900 -2.7632603 -2.7632603 -0.10179617 -0.26218407 -0.12354397 0.080339519 -2.7632603 0 1396000 -2.7632611 -2.7632611 -0.13001091 -0.0067528916 -0.029031703 -0.35424814 -2.7632611 0 1396100 -2.7632613 -2.7632613 0.040269099 0.020693498 0.063193725 0.036920075 -2.7632613 0 1396200 -2.7632613 -2.7632613 0.013207307 0.010059611 0.019894551 0.0096677583 -2.7632613 0 1396300 -2.7632614 -2.7632614 0.0078713003 0.030295527 -0.00043874706 -0.006242879 -2.7632614 0 1396400 -2.7632614 -2.7632614 0.00025853933 0.00039831142 0.00070849476 -0.00033118819 -2.7632614 0 1396485 -2.7632614 -2.7632614 2.6112167e-05 6.6811603e-05 4.8283646e-05 -3.6758749e-05 -2.7632614 0 Loop time of 1.71056 on 1 procs for 814 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76293382165 -2.76326135821 -2.76326135821 Force two-norm initial, final = 0.0401806 1.2854e-07 Force max component initial, final = 0.0387532 9.27037e-08 Final line search alpha, max atom move = 1 9.27037e-08 Iterations, force evaluations = 814 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6097 | 1.6097 | 1.6097 | 0.0 | 94.10 Neigh | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.10 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 1.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.07 Other | | 0.07348 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1396485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396485 -2.7608837 -2.7608837 9.058276 0.7393388 -0.41029663 26.845786 -2.7608837 0 1396500 -2.7611428 -2.7611428 -0.94842418 -2.3139036 0.23233579 -0.76370468 -2.7611428 0 1396600 -2.7611822 -2.7611822 0.068782439 -0.0076953029 0.10367737 0.11036525 -2.7611822 0 1396700 -2.7611824 -2.7611824 -0.057687295 0.035169968 -0.093432099 -0.11479975 -2.7611824 0 1396800 -2.7611824 -2.7611824 -0.0069092974 -0.015380141 0.0051514196 -0.01049917 -2.7611824 0 1396900 -2.7611824 -2.7611824 -0.00037314123 -0.00027817836 0.00070156925 -0.0015428146 -2.7611824 0 1397000 -2.7611824 -2.7611824 -2.572866e-05 -1.0469264e-05 0.00014560386 -0.00021232058 -2.7611824 0 1397100 -2.7611824 -2.7611824 -3.992288e-08 -5.4366272e-06 8.131722e-05 -7.6000361e-05 -2.7611824 0 1397192 -2.7611824 -2.7611824 4.026924e-07 1.1528036e-06 -6.8465109e-07 7.3992467e-07 -2.7611824 0 Loop time of 1.66374 on 1 procs for 707 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76088367735 -2.76118242311 -2.76118242311 Force two-norm initial, final = 0.0385613 4.17896e-08 Force max component initial, final = 0.0372448 8.13477e-09 Final line search alpha, max atom move = 0.5 4.06739e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.573 | 1.573 | 1.573 | 0.0 | 94.55 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.13 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 1.32 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.06553 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1397192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397192 -2.759089 -2.759089 7.7890136 -0.81563702 -0.23556805 24.418246 -2.759089 0 1397200 -2.7592576 -2.7592576 -7.0717799 -8.10417 -9.8690143 -3.2421555 -2.7592576 0 1397300 -2.7593336 -2.7593336 -0.21972287 -0.023367748 -0.19646885 -0.43933201 -2.7593336 0 1397400 -2.7593344 -2.7593344 0.018332207 0.046312813 -0.03175944 0.040443246 -2.7593344 0 1397500 -2.7593345 -2.7593345 0.054338249 0.027716997 0.085125388 0.050172363 -2.7593345 0 1397600 -2.7593345 -2.7593345 0.018436564 0.031910751 -0.021748206 0.045147146 -2.7593345 0 1397700 -2.7593345 -2.7593345 0.00071746211 0.00065066908 0.001287216 0.00021450122 -2.7593345 0 1397800 -2.7593345 -2.7593345 -1.961061e-05 -2.496905e-06 -1.4582115e-05 -4.1752809e-05 -2.7593345 0 1397857 -2.7593345 -2.7593345 8.9591541e-05 0.00012745623 5.9194649e-05 8.2123748e-05 -2.7593345 0 Loop time of 1.40947 on 1 procs for 665 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 = -2.7590890016 -2.75933450462 -2.75933450462 Force two-norm initial, final = 0.0350614 2.26347e-07 Force max component initial, final = 0.0338981 1.77055e-07 Final line search alpha, max atom move = 1 1.77055e-07 Iterations, force evaluations = 665 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 94.14 Neigh | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.15 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 1.42 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.07 Other | | 0.0594 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1397857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397857 -2.7575366 -2.7575366 6.5964356 -1.1695689 -0.21410759 21.172983 -2.7575366 0 1397900 -2.7577201 -2.7577201 2.3972606 2.4682953 2.6975509 2.0259357 -2.7577201 0 1398000 -2.7577255 -2.7577255 0.010242144 0.081525216 0.12715056 -0.17794934 -2.7577255 0 1398100 -2.7577258 -2.7577258 -0.017131223 -0.078039394 -0.012399567 0.039045292 -2.7577258 0 1398200 -2.7577259 -2.7577259 -0.05091414 -0.062941249 -0.034464068 -0.055337102 -2.7577259 0 1398300 -2.7577259 -2.7577259 0.0026385166 0.002942638 -0.00017828286 0.0051511948 -2.7577259 0 1398400 -2.7577259 -2.7577259 0.00042357549 0.0013884895 0.00086555552 -0.00098331859 -2.7577259 0 1398500 -2.7577259 -2.7577259 -1.8166113e-05 -2.5601545e-05 -3.6354373e-06 -2.5261356e-05 -2.7577259 0 1398563 -2.7577259 -2.7577259 7.3864341e-09 3.3529378e-08 -3.4690977e-08 2.3320901e-08 -2.7577259 0 Loop time of 1.50208 on 1 procs for 706 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 = -2.75753662303 -2.75772586766 -2.75772586766 Force two-norm initial, final = 0.0304524 3.52056e-09 Force max component initial, final = 0.0294093 9.18605e-10 Final line search alpha, max atom move = 0.5 4.59302e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4131 | 1.4131 | 1.4131 | 0.0 | 94.07 Neigh | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.16 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 1.42 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.07 Other | | 0.06406 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1398563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398563 -2.7562258 -2.7562258 5.542883 -1.3312095 -0.15967738 18.119536 -2.7562258 0 1398600 -2.7563592 -2.7563592 0.32653176 3.2063927 -2.3916583 0.16486084 -2.7563592 0 1398700 -2.7563658 -2.7563658 -0.042585179 -0.060722367 -0.069411814 0.0023786438 -2.7563658 0 1398800 -2.7563659 -2.7563659 -0.0004153702 0.00074846536 -0.0016863874 -0.00030818853 -2.7563659 0 1398900 -2.7563659 -2.7563659 -6.296731e-06 1.6052557e-05 -0.00010195713 6.7014376e-05 -2.7563659 0 1398909 -2.7563659 -2.7563659 -1.0408562e-05 -1.6027772e-05 -1.04377e-05 -4.7602154e-06 -2.7563659 0 Loop time of 0.733692 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7562258054 -2.75636587394 -2.75636587394 Force two-norm initial, final = 0.0260868 3.12619e-08 Force max component initial, final = 0.0251811 2.22851e-08 Final line search alpha, max atom move = 1 2.22851e-08 Iterations, force evaluations = 346 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68703 | 0.68703 | 0.68703 | 0.0 | 93.64 Neigh | 0.004446 | 0.004446 | 0.004446 | 0.0 | 0.61 Comm | 0.010619 | 0.010619 | 0.010619 | 0.0 | 1.45 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.07 Other | | 0.031 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398909 -2.755138 -2.755138 4.8914227 -1.0138985 0.058777802 15.629389 -2.755138 0 1399000 -2.7552398 -2.7552398 0.15143841 0.85568293 -0.75259219 0.3512245 -2.7552398 0 1399100 -2.7552403 -2.7552403 -0.019461501 -0.042609768 0.012162066 -0.027936801 -2.7552403 0 1399200 -2.7552403 -2.7552403 0.0035057639 0.0032867855 0.0036330052 0.0035975011 -2.7552403 0 1399266 -2.7552403 -2.7552403 -7.5733253e-05 -0.00015294042 -0.00034860324 0.00027434389 -2.7552403 0 Loop time of 0.963507 on 1 procs for 357 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75513803709 -2.75524032512 -2.75524032512 Force two-norm initial, final = 0.0224537 7.40484e-07 Force max component initial, final = 0.0217299 4.84841e-07 Final line search alpha, max atom move = 0.5 2.4242e-07 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86701 | 0.86701 | 0.86701 | 0.0 | 89.98 Neigh | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.26 Comm | 0.027744 | 0.027744 | 0.027744 | 0.0 | 2.88 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.07 Other | | 0.0656 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1399266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399266 -2.7542696 -2.7542696 3.9150513 -0.93205026 0.061241703 12.615962 -2.7542696 0 1399300 -2.7543308 -2.7543308 0.49600903 0.44636705 1.3964754 -0.35481535 -2.7543308 0 1399400 -2.7543363 -2.7543363 -0.082654906 0.4984074 -0.1433755 -0.60299662 -2.7543363 0 1399500 -2.754337 -2.754337 -0.048989665 -0.037933262 -0.072386602 -0.036649132 -2.754337 0 1399600 -2.7543371 -2.7543371 0.017886276 0.010097018 -0.024021005 0.067582814 -2.7543371 0 1399700 -2.7543371 -2.7543371 -0.015091787 0.0027310855 -0.0064392652 -0.04156718 -2.7543371 0 1399800 -2.7543371 -2.7543371 0.0052565688 0.017002474 -0.0068407345 0.0056079669 -2.7543371 0 1399900 -2.7543371 -2.7543371 -0.0053112708 -0.0086288942 -0.0070256505 -0.00027926759 -2.7543371 0 1400000 -2.7543371 -2.7543371 -0.0004954634 -0.00078449879 0.00077438299 -0.0014762744 -2.7543371 0 1400100 -2.7543371 -2.7543371 -0.00023548859 -0.0023014438 0.0032008566 -0.0016058786 -2.7543371 0 1400200 -2.7543371 -2.7543371 7.3468547e-06 -1.1354234e-05 4.8092904e-05 -1.4698106e-05 -2.7543371 0 1400300 -2.7543371 -2.7543371 8.4661708e-06 4.6738283e-06 1.4548914e-05 6.1757701e-06 -2.7543371 0 1400323 -2.7543371 -2.7543371 1.4259112e-09 2.241589e-08 -3.1403411e-08 1.3265255e-08 -2.7543371 0 Loop time of 2.69187 on 1 procs for 1057 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75426960294 -2.7543370933 -2.7543370933 Force two-norm initial, final = 0.018132 2.65055e-09 Force max component initial, final = 0.0175471 7.26434e-10 Final line search alpha, max atom move = 0.5 3.63217e-10 Iterations, force evaluations = 1057 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5239 | 2.5239 | 2.5239 | 0.0 | 93.76 Neigh | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.06 Comm | 0.06042 | 0.06042 | 0.06042 | 0.0 | 2.24 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.06 Other | | 0.1041 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400323 -2.7536034 -2.7536034 2.9914679 -0.78047813 0.05243066 9.7024511 -2.7536034 0 1400400 -2.7536424 -2.7536424 0.060179825 0.47118668 0.11583239 -0.40647959 -2.7536424 0 1400500 -2.7536436 -2.7536436 -0.07485929 -0.081385307 -0.063415544 -0.079777018 -2.7536436 0 1400600 -2.7536438 -2.7536438 0.010569808 -0.027305366 0.00053011091 0.058484678 -2.7536438 0 1400700 -2.7536439 -2.7536439 0.030255281 -0.0022054663 0.043375698 0.049595612 -2.7536439 0 1400800 -2.7536439 -2.7536439 0.0090590813 0.011952433 0.0068944568 0.0083303541 -2.7536439 0 1400900 -2.7536439 -2.7536439 0.0022549338 0.0039828167 0.0041587489 -0.0013767643 -2.7536439 0 1401000 -2.7536439 -2.7536439 3.2067272e-06 -0.00019930245 0.00029860443 -8.9681801e-05 -2.7536439 0 1401009 -2.7536439 -2.7536439 -0.00013915112 -0.00015649477 -0.00012264701 -0.00013831157 -2.7536439 0 Loop time of 1.51715 on 1 procs for 686 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75360337465 -2.75364387384 -2.75364387384 Force two-norm initial, final = 0.0139495 3.40772e-07 Force max component initial, final = 0.0134992 2.17793e-07 Final line search alpha, max atom move = 1 2.17793e-07 Iterations, force evaluations = 686 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 94.12 Neigh | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.11 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 1.40 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.07 Other | | 0.0651 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401009 -2.7531291 -2.7531291 2.1178278 -0.58497455 0.036776611 6.9016814 -2.7531291 0 1401100 -2.7531496 -2.7531496 0.076566722 0.12677155 0.16317158 -0.060242961 -2.7531496 0 1401200 -2.7531499 -2.7531499 0.0029500704 0.017382841 0.0058384453 -0.014371075 -2.7531499 0 1401300 -2.7531499 -2.7531499 0.00089733389 0.01655013 0.0002030014 -0.01406113 -2.7531499 0 1401400 -2.7531499 -2.7531499 -0.0005748147 -0.003979786 0.0022198056 3.5536232e-05 -2.7531499 0 1401500 -2.7531499 -2.7531499 -2.0632007e-05 -6.8352195e-05 -0.00011379447 0.00012025064 -2.7531499 0 1401591 -2.7531499 -2.7531499 5.2904886e-06 -2.8862527e-06 1.5963343e-06 1.7161384e-05 -2.7531499 0 Loop time of 1.35673 on 1 procs for 582 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75312909668 -2.75314991276 -2.75314991276 Force two-norm initial, final = 0.00992516 2.44021e-08 Force max component initial, final = 0.00960485 2.3883e-08 Final line search alpha, max atom move = 1 2.3883e-08 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 93.98 Neigh | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 1.42 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.08 Other | | 0.06051 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1401591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401591 -2.7528391 -2.7528391 1.2879805 -0.36397002 0.018214536 4.2096971 -2.7528391 0 1401600 -2.7528452 -2.7528452 -1.1132061 -1.0631674 -0.85815156 -1.4182993 -2.7528452 0 1401700 -2.752847 -2.752847 0.024453425 0.046147866 -0.032443384 0.059655792 -2.752847 0 1401800 -2.752847 -2.752847 -0.0086300387 0.0036303071 -0.01535626 -0.014164164 -2.752847 0 1401900 -2.752847 -2.752847 0.0071613334 0.01117529 0.00096813155 0.0093405783 -2.752847 0 1402000 -2.752847 -2.752847 -0.0008543202 -0.00086454452 -0.0010507176 -0.00064769853 -2.752847 0 1402100 -2.752847 -2.752847 -0.00014642987 0.00011116096 -2.4200523e-05 -0.00052625004 -2.752847 0 1402200 -2.752847 -2.752847 1.1945225e-06 2.4441209e-06 2.3236042e-06 -1.1841575e-06 -2.752847 0 1402297 -2.752847 -2.752847 5.3019114e-10 6.902174e-09 -6.9175016e-09 1.605901e-09 -2.752847 0 Loop time of 1.67771 on 1 procs for 706 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75283909902 -2.75284697335 -2.75284697335 Force two-norm initial, final = 0.00605431 3.20574e-10 Force max component initial, final = 0.00585958 8.44134e-11 Final line search alpha, max atom move = 0.5 4.22067e-11 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5745 | 1.5745 | 1.5745 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 1.43 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.08 Other | | 0.07773 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402297 -2.7527286 -2.7527286 0.49304054 -0.13265919 -0.0017896784 1.6135705 -2.7527286 0 1402300 -2.752729 -2.752729 0.53783182 0.49178605 -0.25722362 1.378933 -2.752729 0 1402400 -2.7527298 -2.7527298 -0.00043976779 -0.0021038094 0.028873242 -0.028088736 -2.7527298 0 1402500 -2.7527298 -2.7527298 -0.005717969 -0.0047247503 -0.01480209 0.0023729329 -2.7527298 0 1402600 -2.7527298 -2.7527298 0.0050435501 0.0042109919 0.0050141228 0.0059055355 -2.7527298 0 1402700 -2.7527298 -2.7527298 -0.00011978046 -0.00028367879 0.00015951353 -0.00023517611 -2.7527298 0 1402800 -2.7527298 -2.7527298 0.0001030511 0.00047759667 2.656114e-05 -0.0001950045 -2.7527298 0 1402900 -2.7527298 -2.7527298 5.5359399e-05 3.3445169e-05 6.5939676e-05 6.6693351e-05 -2.7527298 0 1402988 -2.7527298 -2.7527298 -6.5040454e-06 -1.0236494e-05 -3.4989533e-06 -5.7766891e-06 -2.7527298 0 Loop time of 1.57878 on 1 procs for 691 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75272861291 -2.75272979026 -2.75272979026 Force two-norm initial, final = 0.00231975 1.77808e-08 Force max component initial, final = 0.00224622 1.42507e-08 Final line search alpha, max atom move = 1 1.42507e-08 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4833 | 1.4833 | 1.4833 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 1.44 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.08 Other | | 0.07121 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1402988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402988 -2.7527959 -2.7527959 -0.27579379 0.097141647 -0.022010122 -0.90251289 -2.7527959 0 1403000 -2.7527961 -2.7527961 0.051477451 -0.1172971 0.22989794 0.041831513 -2.7527961 0 1403100 -2.7527963 -2.7527963 -0.040935154 -0.039628805 -0.010709462 -0.072467195 -2.7527963 0 1403200 -2.7527963 -2.7527963 0.0011155641 0.0018041774 -0.00013733093 0.0016798458 -2.7527963 0 1403300 -2.7527963 -2.7527963 -0.0013631597 -0.0060689259 -0.0025133344 0.0044927811 -2.7527963 0 1403343 -2.7527963 -2.7527963 -1.0473601e-07 6.8062328e-07 -4.9118929e-07 -5.0364203e-07 -2.7527963 0 Loop time of 0.778137 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 = -2.75279588742 -2.7527962624 -2.7527962624 Force two-norm initial, final = 0.00130074 6.56613e-08 Force max component initial, final = 0.00125643 1.41295e-08 Final line search alpha, max atom move = 0.5 7.06476e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72961 | 0.72961 | 0.72961 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012663 | 0.012663 | 0.012663 | 0.0 | 1.63 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.08 Other | | 0.03517 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403343 -2.7530422 -2.7530422 -1.0272826 0.3150532 -0.041628138 -3.3552729 -2.7530422 0 1403400 -2.7530473 -2.7530473 -0.09455764 -0.079202105 -0.1045362 -0.099934621 -2.7530473 0 1403500 -2.7530475 -2.7530475 0.0067649559 0.0082847375 0.025175559 -0.013165429 -2.7530475 0 1403600 -2.7530475 -2.7530475 0.011128477 0.013387634 0.0059233596 0.014074438 -2.7530475 0 1403700 -2.7530475 -2.7530475 -0.00049461268 -0.0027109242 -0.0020461096 0.0032731957 -2.7530475 0 1403800 -2.7530475 -2.7530475 0.00090437531 0.00040579667 0.0002573595 0.0020499698 -2.7530475 0 1403900 -2.7530475 -2.7530475 -5.1234027e-05 5.8901195e-05 0.00026046375 -0.00047306703 -2.7530475 0 1403910 -2.7530475 -2.7530475 0.0004420501 6.2077887e-05 0.00036626419 0.00089780823 -2.7530475 0 Loop time of 1.2857 on 1 procs for 567 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75304222812 -2.75304751046 -2.75304751046 Force two-norm initial, final = 0.00482863 1.35688e-06 Force max component initial, final = 0.00467091 1.24984e-06 Final line search alpha, max atom move = 1 1.24984e-06 Iterations, force evaluations = 567 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 1.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.07 Other | | 0.0561 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1403910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403910 -2.753472 -2.753472 -1.7691592 0.51116994 -0.059407879 -5.7592396 -2.753472 0 1404000 -2.7534874 -2.7534874 0.22139196 0.035538774 0.37984251 0.24879461 -2.7534874 0 1404100 -2.7534878 -2.7534878 -0.011996244 0.013633408 -0.049343009 -0.00027913073 -2.7534878 0 1404200 -2.7534878 -2.7534878 -0.0071012917 -0.0014319802 -0.0066169335 -0.013254962 -2.7534878 0 1404300 -2.7534878 -2.7534878 -0.0010723521 -0.0012514088 0.0024869153 -0.004452563 -2.7534878 0 1404400 -2.7534878 -2.7534878 -5.4628867e-05 3.4241481e-06 -7.7946738e-05 -8.9364011e-05 -2.7534878 0 1404500 -2.7534878 -2.7534878 -2.0508609e-06 -1.2617301e-06 -3.3287702e-06 -1.5620824e-06 -2.7534878 0 1404600 -2.7534878 -2.7534878 -2.7806596e-08 2.0572423e-08 -1.2778696e-07 2.3794751e-08 -2.7534878 0 1404614 -2.7534878 -2.7534878 -8.5457745e-10 2.2376995e-09 -6.8327894e-09 2.0313575e-09 -2.7534878 0 Loop time of 1.5937 on 1 procs for 704 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75347196593 -2.75348784221 -2.75348784221 Force two-norm initial, final = 0.00828477 1.69555e-11 Force max component initial, final = 0.00801673 9.50968e-12 Final line search alpha, max atom move = 0.5 4.75484e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4928 | 1.4928 | 1.4928 | 0.0 | 93.67 Neigh | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.08 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 1.44 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.07 Other | | 0.07543 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1404614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404614 -2.7540923 -2.7540923 -2.5098444 0.67487858 -0.075135392 -8.1292765 -2.7540923 0 1404700 -2.7541235 -2.7541235 -0.24984296 -0.26275831 -0.18258497 -0.30418559 -2.7541235 0 1404800 -2.7541245 -2.7541245 -0.14528238 -0.12198358 -0.088755941 -0.22510762 -2.7541245 0 1404900 -2.7541246 -2.7541246 -0.0017859831 0.013737371 -0.0079041269 -0.011191193 -2.7541246 0 1405000 -2.7541246 -2.7541246 -0.0025609281 -0.0038256564 0.00016149826 -0.0040186263 -2.7541246 0 1405100 -2.7541246 -2.7541246 -0.00026871984 5.7099497e-05 -0.00036630553 -0.00049695349 -2.7541246 0 1405200 -2.7541246 -2.7541246 -6.0609375e-06 9.2173085e-07 -1.4561431e-05 -4.5431126e-06 -2.7541246 0 1405300 -2.7541246 -2.7541246 -3.3743004e-09 -2.3955572e-09 -6.3279452e-09 -1.3993986e-09 -2.7541246 0 1405326 -2.7541246 -2.7541246 6.7473774e-09 5.9053675e-09 7.3067115e-09 7.0300531e-09 -2.7541246 0 Loop time of 1.60276 on 1 procs for 712 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 = -2.75409233358 -2.75412460126 -2.75412460126 Force two-norm initial, final = 0.0116892 1.73694e-11 Force max component initial, final = 0.0113139 1.0167e-11 Final line search alpha, max atom move = 0.5 5.08348e-12 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5051 | 1.5051 | 1.5051 | 0.0 | 93.90 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.07 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 1.49 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.08 Other | | 0.07118 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1405326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405326 -2.7549131 -2.7549131 -3.253362 0.79440425 -0.085512237 -10.468978 -2.7549131 0 1405400 -2.7549673 -2.7549673 0.023919578 -0.21061292 0.20328863 0.079083021 -2.7549673 0 1405500 -2.7549678 -2.7549678 0.013898987 0.025775376 0.0029280787 0.012993507 -2.7549678 0 1405600 -2.7549678 -2.7549678 -0.0071288758 -0.010876507 -0.011163468 0.00065334741 -2.7549678 0 1405700 -2.7549678 -2.7549678 0.00092103001 0.0026114599 0.002415779 -0.0022641489 -2.7549678 0 1405800 -2.7549678 -2.7549678 -0.00021019611 -0.00051014797 -0.0003722231 0.00025178273 -2.7549678 0 1405900 -2.7549678 -2.7549678 0.00021470484 0.00025020327 0.00047377456 -7.9863318e-05 -2.7549678 0 1406000 -2.7549678 -2.7549678 -6.8059656e-05 -9.7606145e-05 -6.6222756e-05 -4.0350069e-05 -2.7549678 0 1406049 -2.7549678 -2.7549678 1.4783839e-06 -4.1971826e-06 6.3558656e-06 2.2764686e-06 -2.7549678 0 Loop time of 1.61981 on 1 procs for 723 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75491314829 -2.75496779918 -2.75496779918 Force two-norm initial, final = 0.0150468 1.19566e-08 Force max component initial, final = 0.0145668 8.84129e-09 Final line search alpha, max atom move = 0.5 4.42064e-09 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5225 | 1.5225 | 1.5225 | 0.0 | 94.00 Neigh | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.07 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 1.35 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.07 Other | | 0.0731 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1406049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406049 -2.7559477 -2.7559477 -3.6507855 1.3217158 -0.033286567 -12.240786 -2.7559477 0 1406100 -2.7560215 -2.7560215 0.93536684 0.64317829 0.33150606 1.8314162 -2.7560215 0 1406200 -2.7560279 -2.7560279 0.26038103 0.20005087 0.022999141 0.55809307 -2.7560279 0 1406300 -2.7560292 -2.7560292 0.13147441 0.081011058 0.11538116 0.19803102 -2.7560292 0 1406400 -2.7560293 -2.7560293 0.0011729009 0.010944713 0.01069975 -0.01812576 -2.7560293 0 1406500 -2.7560293 -2.7560293 -0.0064037734 0.0013981883 0.0012901924 -0.021899701 -2.7560293 0 1406600 -2.7560293 -2.7560293 0.00024770908 0.00022592705 0.00022109654 0.00029610367 -2.7560293 0 1406659 -2.7560293 -2.7560293 3.3671602e-05 9.3835396e-05 0.00014498117 -0.00013780176 -2.7560293 0 Loop time of 1.62809 on 1 procs for 610 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75594773483 -2.75602932035 -2.75602932035 Force two-norm initial, final = 0.0176769 3.0959e-07 Force max component initial, final = 0.0170269 2.01602e-07 Final line search alpha, max atom move = 1 2.01602e-07 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 92.77 Neigh | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.08 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 1.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.0958 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1406659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406659 -2.7572153 -2.7572153 -4.4174314 1.2991304 -0.022704882 -14.52872 -2.7572153 0 1406700 -2.7573237 -2.7573237 -0.2142048 -0.33152956 -0.23767947 -0.073405379 -2.7573237 0 1406800 -2.7573289 -2.7573289 -0.044209433 -0.046867292 0.0042650375 -0.090026044 -2.7573289 0 1406900 -2.757329 -2.757329 0.018700054 0.028214347 0.026188176 0.0016976376 -2.757329 0 1407000 -2.757329 -2.757329 -0.00095653125 0.0067179384 -0.0067330248 -0.0028545074 -2.757329 0 1407100 -2.757329 -2.757329 0.00033478177 0.00032944983 0.00034458403 0.00033031146 -2.757329 0 1407200 -2.757329 -2.757329 -3.6212866e-06 -2.7258091e-06 -1.9907122e-06 -6.1473386e-06 -2.757329 0 1407253 -2.757329 -2.757329 1.7718304e-08 6.9601275e-08 9.2207496e-08 -1.0865386e-07 -2.757329 0 Loop time of 1.40153 on 1 procs for 594 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 = -2.75721527107 -2.75732897511 -2.75732897511 Force two-norm initial, final = 0.0209408 3.33397e-10 Force max component initial, final = 0.0202019 1.51083e-10 Final line search alpha, max atom move = 1 1.51083e-10 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 94.53 Neigh | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 1.28 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.06 Other | | 0.05699 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1407253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407253 -2.7587197 -2.7587197 -5.1592705 1.1941052 -0.0070257507 -16.664891 -2.7587197 0 1407300 -2.7588646 -2.7588646 -0.13554713 -0.45937711 -0.23053592 0.28327164 -2.7588646 0 1407400 -2.7588715 -2.7588715 0.43752548 0.61439255 0.62731669 0.070867196 -2.7588715 0 1407500 -2.7588723 -2.7588723 0.02296695 0.046794039 0.050052524 -0.027945713 -2.7588723 0 1407600 -2.7588724 -2.7588724 0.011311749 0.0096947485 0.010775815 0.013464684 -2.7588724 0 1407700 -2.7588724 -2.7588724 -2.3535507e-05 0.00074488396 0.00084062818 -0.0016561187 -2.7588724 0 1407800 -2.7588724 -2.7588724 -5.4538017e-05 -0.00026226927 0.00017737217 -7.8716957e-05 -2.7588724 0 1407900 -2.7588724 -2.7588724 -3.1962037e-06 -1.1614439e-05 -3.6553459e-06 5.6811738e-06 -2.7588724 0 1407959 -2.7588724 -2.7588724 2.582488e-09 1.4600728e-07 -8.310624e-08 -5.5153573e-08 -2.7588724 0 Loop time of 2.56724 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75871968589 -2.75887238455 -2.75887238455 Force two-norm initial, final = 0.0239874 3.97673e-09 Force max component initial, final = 0.0231626 9.00441e-10 Final line search alpha, max atom move = 0.5 4.5022e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4432 | 2.4432 | 2.4432 | 0.0 | 95.17 Neigh | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.08 Comm | 0.036043 | 0.036043 | 0.036043 | 0.0 | 1.40 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.05 Other | | 0.08452 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407959 -2.7604646 -2.7604646 -6.3954051 0.28453694 0.10237734 -19.57313 -2.7604646 0 1408000 -2.7606632 -2.7606632 -0.2911217 -0.45581386 -0.36863651 -0.048914718 -2.7606632 0 1408100 -2.76067 -2.76067 -0.25806636 -0.38520971 -0.32751284 -0.061476548 -2.76067 0 1408200 -2.7606702 -2.7606702 0.0068083648 0.0032378797 0.0033863117 0.013800903 -2.7606702 0 1408300 -2.7606703 -2.7606703 0.0011544683 0.025068843 0.012196028 -0.033801466 -2.7606703 0 1408400 -2.7606703 -2.7606703 -0.00025015822 -0.00076090215 0.0018264233 -0.0018159958 -2.7606703 0 1408500 -2.7606703 -2.7606703 -0.0011482823 -0.00043531781 -0.0024197132 -0.00058981573 -2.7606703 0 1408600 -2.7606703 -2.7606703 8.071208e-05 0.00015167382 6.0534319e-05 2.9928104e-05 -2.7606703 0 1408700 -2.7606703 -2.7606703 -6.1227875e-06 3.0348424e-06 -9.6943571e-06 -1.1708848e-05 -2.7606703 0 1408800 -2.7606703 -2.7606703 -9.9079271e-07 -2.1621705e-06 -7.2251762e-07 -8.7690068e-08 -2.7606703 0 1408863 -2.7606703 -2.7606703 2.2543359e-09 2.9427265e-09 -5.2941383e-09 9.1144194e-09 -2.7606703 0 Loop time of 2.50545 on 1 procs for 904 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76046460579 -2.76067026245 -2.76067026245 Force two-norm initial, final = 0.0280429 1.55687e-11 Force max component initial, final = 0.0271918 1.26623e-11 Final line search alpha, max atom move = 1 1.26623e-11 Iterations, force evaluations = 904 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3715 | 2.3715 | 2.3715 | 0.0 | 94.65 Neigh | 0.0020447 | 0.0020447 | 0.0020447 | 0.0 | 0.08 Comm | 0.031001 | 0.031001 | 0.031001 | 0.0 | 1.24 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.06 Other | | 0.09913 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408863 -2.7624815 -2.7624815 -7.2609732 -0.6136353 0.20209325 -21.371378 -2.7624815 0 1408900 -2.7627193 -2.7627193 -1.4889119 0.25095265 -0.69295846 -4.0247299 -2.7627193 0 1409000 -2.7627303 -2.7627303 -0.014750035 -0.018210783 -0.0088160651 -0.017223256 -2.7627303 0 1409100 -2.7627304 -2.7627304 -0.0006942613 -0.0016087766 -0.00047495162 9.4436308e-07 -2.7627304 0 1409200 -2.7627304 -2.7627304 -3.9180701e-06 8.6366837e-05 -0.00028828957 0.00019016852 -2.7627304 0 1409265 -2.7627304 -2.7627304 3.6345946e-05 0.00013718528 -7.4288755e-05 4.6141311e-05 -2.7627304 0 Loop time of 1.08958 on 1 procs for 402 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 = -2.76248154243 -2.76273040654 -2.76273040654 Force two-norm initial, final = 0.0306395 2.30578e-07 Force max component initial, final = 0.0296728 1.90339e-07 Final line search alpha, max atom move = 1 1.90339e-07 Iterations, force evaluations = 402 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 93.01 Neigh | 0.001951 | 0.001951 | 0.001951 | 0.0 | 0.18 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 1.38 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Other | | 0.05817 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409265 -2.7647124 -2.7647124 -7.4108899 -0.75608734 0.47869465 -21.955277 -2.7647124 0 1409300 -2.7649534 -2.7649534 1.9225141 2.5620604 -0.60663203 3.8121139 -2.7649534 0 1409400 -2.7649877 -2.7649877 0.29513695 0.31983814 0.16196673 0.40360597 -2.7649877 0 1409500 -2.764988 -2.764988 0.046578602 0.034947773 0.097026968 0.0077610639 -2.764988 0 1409600 -2.764988 -2.764988 0.0025292447 0.0015060864 0.010862762 -0.0047811144 -2.764988 0 1409700 -2.764988 -2.764988 0.0010647796 0.00078036885 0.00063012557 0.0017838445 -2.764988 0 1409800 -2.764988 -2.764988 -3.7467001e-05 6.4157528e-05 -0.00012889699 -4.7661542e-05 -2.764988 0 1409891 -2.764988 -2.764988 -1.3307189e-05 -5.1842135e-05 2.6817259e-05 -1.4896692e-05 -2.764988 0 Loop time of 1.62607 on 1 procs for 626 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76471241532 -2.7649880414 -2.7649880414 Force two-norm initial, final = 0.0315359 8.53591e-08 Force max component initial, final = 0.0304645 7.18824e-08 Final line search alpha, max atom move = 1 7.18824e-08 Iterations, force evaluations = 626 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 93.99 Neigh | 0.0042508 | 0.0042508 | 0.0042508 | 0.0 | 0.26 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 1.37 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.07 Other | | 0.06988 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409891 -2.7670414 -2.7670414 -7.3855057 -1.1760432 0.92571059 -21.906185 -2.7670414 0 1409900 -2.7672428 -2.7672428 -0.22292624 0.1576388 2.2206443 -3.0470618 -2.7672428 0 1410000 -2.7673086 -2.7673086 -0.87820794 -0.59570858 -0.16875387 -1.8701614 -2.7673086 0 1410100 -2.767318 -2.767318 0.11799345 -0.061021473 0.50121702 -0.08621521 -2.767318 0 1410200 -2.7673193 -2.7673193 0.016253248 0.15014752 -0.14413463 0.04274685 -2.7673193 0 1410300 -2.7673198 -2.7673198 0.035389796 0.032479489 0.025306832 0.048383068 -2.7673198 0 1410400 -2.7673198 -2.7673198 -0.04760557 -0.058261633 -0.050143997 -0.03441108 -2.7673198 0 1410500 -2.7673198 -2.7673198 0.00036170204 0.00042077747 0.000366091 0.00029823766 -2.7673198 0 1410530 -2.7673198 -2.7673198 0.00029909731 0.00027697504 0.00025339549 0.00036692139 -2.7673198 0 Loop time of 1.79744 on 1 procs for 639 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76704139857 -2.76731981456 -2.76731981456 Force two-norm initial, final = 0.0315267 7.32717e-07 Force max component initial, final = 0.0303773 5.08861e-07 Final line search alpha, max atom move = 1 5.08861e-07 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7065 | 1.7065 | 1.7065 | 0.0 | 94.94 Neigh | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.13 Comm | 0.021922 | 0.021922 | 0.021922 | 0.0 | 1.22 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.06521 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410530 -2.769289 -2.769289 -7.3434698 -2.7340764 1.1726636 -20.468997 -2.769289 0 1410600 -2.7695231 -2.7695231 1.0558407 0.517743 0.91341709 1.7363619 -2.7695231 0 1410700 -2.7695334 -2.7695334 0.53783166 0.30230389 0.87345083 0.43774027 -2.7695334 0 1410800 -2.7695347 -2.7695347 0.10183544 0.14612707 -0.029889356 0.1892686 -2.7695347 0 1410900 -2.7695351 -2.7695351 -0.052685586 -0.083565928 -0.0022595185 -0.072231313 -2.7695351 0 1411000 -2.7695351 -2.7695351 -0.0048531522 0.017114366 0.0134924 -0.045166222 -2.7695351 0 1411100 -2.7695351 -2.7695351 -0.0018915238 -0.00033811134 -0.00057631946 -0.0047601405 -2.7695351 0 1411200 -2.7695351 -2.7695351 -5.4019445e-05 -1.7036909e-05 -2.3101592e-05 -0.00012191984 -2.7695351 0 1411244 -2.7695351 -2.7695351 -0.00013024483 -0.00014113987 -0.00020866798 -4.0926651e-05 -2.7695351 0 Loop time of 1.51644 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 = -2.76928904528 -2.76953508996 -2.76953508996 Force two-norm initial, final = 0.029701 3.55373e-07 Force max component initial, final = 0.0283676 2.89024e-07 Final line search alpha, max atom move = 1 2.89024e-07 Iterations, force evaluations = 714 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 93.86 Neigh | 0.0029137 | 0.0029137 | 0.0029137 | 0.0 | 0.19 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 1.47 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.07 Other | | 0.06672 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 7 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411244 -2.7712096 -2.7712096 -6.0295425 -3.6878075 2.4041463 -16.804966 -2.7712096 0 1411300 -2.7713688 -2.7713688 -0.56579138 0.6336471 -1.6449304 -0.68609081 -2.7713688 0 1411400 -2.7713822 -2.7713822 -0.1033879 0.4854967 -0.76318033 -0.03248007 -2.7713822 0 1411500 -2.7713846 -2.7713846 0.037010269 0.27196344 -0.15381896 -0.0071136694 -2.7713846 0 1411600 -2.771385 -2.771385 -0.08123695 -0.086923055 -0.078659205 -0.07812859 -2.771385 0 1411700 -2.7713851 -2.7713851 0.012603705 0.0084844215 0.020286137 0.0090405567 -2.7713851 0 1411800 -2.7713851 -2.7713851 -0.014281046 -0.024731027 -0.0087481213 -0.0093639899 -2.7713851 0 1411900 -2.7713851 -2.7713851 0.0001100494 -8.1511597e-05 0.00059491231 -0.00018325251 -2.7713851 0 1411958 -2.7713851 -2.7713851 -2.503106e-06 1.1514514e-06 -3.5750763e-06 -5.085693e-06 -2.7713851 0 Loop time of 1.54457 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 = -2.7712096155 -2.77138508013 -2.77138508013 Force two-norm initial, final = 0.0249216 1.18512e-07 Force max component initial, final = 0.0232769 2.81022e-08 Final line search alpha, max atom move = 0.5 1.40511e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4513 | 1.4513 | 1.4513 | 0.0 | 93.96 Neigh | 0.0034676 | 0.0034676 | 0.0034676 | 0.0 | 0.22 Comm | 0.022451 | 0.022451 | 0.022451 | 0.0 | 1.45 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.07 Other | | 0.06608 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 1411958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411958 -2.7725229 -2.7725229 -4.0736181 -4.6580658 3.546099 -11.108888 -2.7725229 0 1412000 -2.7725895 -2.7725895 0.34427867 0.19590302 0.16315136 0.67378165 -2.7725895 0 1412100 -2.7725943 -2.7725943 -0.10703939 -0.010626566 -0.18436688 -0.12612474 -2.7725943 0 1412200 -2.7725944 -2.7725944 -0.010343394 -0.03242901 0.0020171021 -0.00061827315 -2.7725944 0 1412300 -2.7725945 -2.7725945 0.0041093292 0.0018678437 0.010797907 -0.00033776328 -2.7725945 0 1412400 -2.7725945 -2.7725945 0.00025759516 -0.00031595393 -2.9003178e-05 0.0011177426 -2.7725945 0 1412500 -2.7725945 -2.7725945 9.3794141e-08 -2.2787045e-07 7.1277975e-08 4.379749e-07 -2.7725945 0 1412600 -2.7725945 -2.7725945 -1.5575175e-09 -6.6978537e-09 -3.486621e-09 5.5119221e-09 -2.7725945 0 1412700 -2.7725945 -2.7725945 1.5069886e-09 2.1813832e-09 5.3231951e-10 1.807263e-09 -2.7725945 0 1412713 -2.7725945 -2.7725945 -5.1076531e-10 -2.6677661e-10 -4.152177e-10 -8.5030161e-10 -2.7725945 0 Loop time of 1.71979 on 1 procs for 755 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 = -2.77252291504 -2.77259445716 -2.77259445716 Force two-norm initial, final = 0.0179203 1.40126e-12 Force max component initial, final = 0.0153801 1.17732e-12 Final line search alpha, max atom move = 1 1.17732e-12 Iterations, force evaluations = 755 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6143 | 1.6143 | 1.6143 | 0.0 | 93.86 Neigh | 0.0024931 | 0.0024931 | 0.0024931 | 0.0 | 0.14 Comm | 0.023329 | 0.023329 | 0.023329 | 0.0 | 1.36 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.07 Other | | 0.07829 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1412713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412713 -2.7730134 -2.7730134 -1.5131416 -5.1984672 4.645304 -3.9862615 -2.7730134 0 1412800 -2.7730237 -2.7730237 -0.070262356 -0.21718921 -0.056716255 0.063118395 -2.7730237 0 1412900 -2.7730238 -2.7730238 -0.0010129786 0.0084266209 0.018714972 -0.030180529 -2.7730238 0 1413000 -2.7730238 -2.7730238 0.00011907508 6.660048e-05 8.7952107e-06 0.00028182956 -2.7730238 0 1413065 -2.7730238 -2.7730238 -7.8423527e-06 -8.708896e-06 -8.0642099e-06 -6.7539522e-06 -2.7730238 0 Loop time of 0.845263 on 1 procs for 352 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77301344495 -2.77302375488 -2.77302375488 Force two-norm initial, final = 0.0112263 3.50904e-08 Force max component initial, final = 0.00719527 1.20555e-08 Final line search alpha, max atom move = 0.5 6.02776e-09 Iterations, force evaluations = 352 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77979 | 0.77979 | 0.77979 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011423 | 0.011423 | 0.011423 | 0.0 | 1.35 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.08 Other | | 0.05331 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1413065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413065 -2.7727352 -2.7727352 0.99456696 -5.2093106 5.3921173 2.8008943 -2.7727352 0 1413100 -2.7727409 -2.7727409 0.21242296 0.19029907 0.21252946 0.23444036 -2.7727409 0 1413200 -2.7727412 -2.7727412 0.021235659 0.045638344 0.014463424 0.0036052101 -2.7727412 0 1413300 -2.7727412 -2.7727412 -0.0055209185 0.0031692935 -0.016306193 -0.003425856 -2.7727412 0 1413400 -2.7727412 -2.7727412 -0.001896495 -0.0026718996 -0.00079183034 -0.0022257552 -2.7727412 0 1413500 -2.7727412 -2.7727412 2.0404559e-05 6.9604712e-06 3.7348961e-05 1.6904246e-05 -2.7727412 0 1413600 -2.7727412 -2.7727412 -2.3468546e-06 -4.5206785e-07 -4.4376941e-06 -2.150802e-06 -2.7727412 0 1413618 -2.7727412 -2.7727412 2.7174069e-07 2.1468873e-06 3.7729646e-07 -1.7089617e-06 -2.7727412 0 Loop time of 1.25854 on 1 procs for 553 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77273523817 -2.77274118839 -2.77274118839 Force two-norm initial, final = 0.0111323 4.06627e-09 Force max component initial, final = 0.0074626 2.97219e-09 Final line search alpha, max atom move = 1 2.97219e-09 Iterations, force evaluations = 553 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 1.35 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.07 Other | | 0.05926 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 1413618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413618 -2.7733315 -2.7733315 -2.2836468 -0.49056053 -0.60697653 -5.7534034 -2.7733315 0 1413700 -2.7733494 -2.7733494 0.015488717 -0.046068238 0.24127526 -0.14874087 -2.7733494 0 1413800 -2.7733501 -2.7733501 0.072397201 -0.021823163 0.057024671 0.18199009 -2.7733501 0 1413900 -2.7733502 -2.7733502 0.0087490751 0.019184055 -6.114193e-05 0.0071243128 -2.7733502 0 1414000 -2.7733502 -2.7733502 0.00070857728 -0.0012690225 -0.0039993151 0.0073940694 -2.7733502 0 1414100 -2.7733502 -2.7733502 -0.0023159407 -0.0022737329 -0.0025026765 -0.0021714127 -2.7733502 0 1414200 -2.7733502 -2.7733502 4.1198137e-05 0.00023826325 0.00066589446 -0.0007805633 -2.7733502 0 1414300 -2.7733502 -2.7733502 1.8998514e-05 1.8996129e-05 1.4353841e-05 2.3645573e-05 -2.7733502 0 1414324 -2.7733502 -2.7733502 6.0817971e-09 -5.9534702e-08 9.2391122e-08 -1.4611029e-08 -2.7733502 0 Loop time of 1.56165 on 1 procs for 706 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 = -2.7733315394 -2.77335015952 -2.77335015952 Force two-norm initial, final = 0.00835161 4.01232e-09 Force max component initial, final = 0.00796309 8.7642e-10 Final line search alpha, max atom move = 0.5 4.3821e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 93.69 Neigh | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.08 Comm | 0.022428 | 0.022428 | 0.022428 | 0.0 | 1.44 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.07 Other | | 0.07364 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1414324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414324 -2.7726602 -2.7726602 2.6372146 -4.65444 5.9018829 6.6642008 -2.7726602 0 1414400 -2.7726841 -2.7726841 0.094274806 -0.43934491 0.097586207 0.62458312 -2.7726841 0 1414500 -2.7726849 -2.7726849 -0.0053117367 -0.023520211 0.052356686 -0.044771685 -2.7726849 0 1414600 -2.7726849 -2.7726849 -6.7602024e-05 0.0081087514 -0.0040381113 -0.0042734461 -2.7726849 0 1414700 -2.7726849 -2.7726849 0.0043711995 0.0064352521 0.0044747394 0.002203607 -2.7726849 0 1414800 -2.7726849 -2.7726849 -0.00079344578 0.0042928313 -0.0059533555 -0.00071981308 -2.7726849 0 1414900 -2.7726849 -2.7726849 -0.00013115393 -0.00016402212 -0.00011437866 -0.00011506101 -2.7726849 0 1415000 -2.7726849 -2.7726849 -8.8553006e-06 5.522062e-06 2.0548155e-05 -5.2636119e-05 -2.7726849 0 1415100 -2.7726849 -2.7726849 8.4383912e-07 2.2404375e-06 -3.437481e-06 3.7285608e-06 -2.7726849 0 1415200 -2.7726849 -2.7726849 -1.3135844e-06 -1.6366848e-06 -2.8362075e-07 -2.0204478e-06 -2.7726849 0 1415300 -2.7726849 -2.7726849 8.4160944e-07 5.9281135e-07 1.1232718e-06 8.087452e-07 -2.7726849 0 1415327 -2.7726849 -2.7726849 -1.4606344e-06 -3.0650512e-06 -9.3947875e-07 -3.7737323e-07 -2.7726849 0 Loop time of 2.29004 on 1 procs for 1003 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 = -2.77266024488 -2.77268488781 -2.77268488781 Force two-norm initial, final = 0.0141509 4.53108e-09 Force max component initial, final = 0.00922239 4.2433e-09 Final line search alpha, max atom move = 1 4.2433e-09 Iterations, force evaluations = 1003 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1577 | 2.1577 | 2.1577 | 0.0 | 94.22 Neigh | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.05 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 1.38 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 0.07 Other | | 0.09765 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415327 -2.7716953 -2.7716953 3.5509167 -4.4231567 5.6029252 9.4729814 -2.7716953 0 1415400 -2.7717405 -2.7717405 0.5427612 0.91014689 0.62827057 0.089866141 -2.7717405 0 1415500 -2.7717418 -2.7717418 0.0040510859 0.098023509 -0.055516297 -0.030353954 -2.7717418 0 1415600 -2.7717418 -2.7717418 -0.010154349 -0.0076150513 -0.028865525 0.0060175287 -2.7717418 0 1415700 -2.7717418 -2.7717418 0.015183037 0.0063031657 0.023669927 0.015576018 -2.7717418 0 1415800 -2.7717418 -2.7717418 -0.0013525205 -0.0008319236 -0.0066373265 0.0034116887 -2.7717418 0 1415900 -2.7717418 -2.7717418 -0.0047845337 -0.0081428595 -0.0010309788 -0.0051797627 -2.7717418 0 1416000 -2.7717418 -2.7717418 0.00020284278 -9.0423645e-05 0.00027978302 0.00041916895 -2.7717418 0 1416034 -2.7717418 -2.7717418 3.3287767e-07 -1.1005617e-06 1.1663329e-06 9.3286177e-07 -2.7717418 0 Loop time of 1.55946 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 = -2.77169528528 -2.77174183558 -2.77174183558 Force two-norm initial, final = 0.0168382 9.51657e-08 Force max component initial, final = 0.0131114 2.25811e-08 Final line search alpha, max atom move = 0.5 1.12906e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 94.18 Neigh | 0.0028958 | 0.0028958 | 0.0028958 | 0.0 | 0.19 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 1.39 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.06 Other | | 0.06511 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1416034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416034 -2.7706789 -2.7706789 3.8349429 -3.6110395 4.9134284 10.20244 -2.7706789 0 1416100 -2.7707301 -2.7707301 -0.40061697 0.32728467 -0.5898905 -0.93924508 -2.7707301 0 1416200 -2.7707314 -2.7707314 0.02184435 0.058621423 -0.0026142463 0.0095258734 -2.7707314 0 1416300 -2.7707314 -2.7707314 -0.0023547919 -0.00017408089 -0.0055494771 -0.0013408178 -2.7707314 0 1416400 -2.7707314 -2.7707314 -2.9196716e-06 0.00025849128 -0.00027302386 5.7735619e-06 -2.7707314 0 1416402 -2.7707314 -2.7707314 6.117744e-06 -9.1414485e-06 1.9022821e-05 8.4718593e-06 -2.7707314 0 Loop time of 0.862474 on 1 procs for 368 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77067893848 -2.77073137253 -2.77073137253 Force two-norm initial, final = 0.0169335 1.48086e-07 Force max component initial, final = 0.014124 2.81332e-08 Final line search alpha, max atom move = 0.5 1.40666e-08 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81215 | 0.81215 | 0.81215 | 0.0 | 94.16 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.26 Comm | 0.011739 | 0.011739 | 0.011739 | 0.0 | 1.36 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.07 Other | | 0.03568 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416402 -2.7697544 -2.7697544 3.5403874 -2.8046766 4.0176099 9.4082288 -2.7697544 0 1416500 -2.7697999 -2.7697999 -0.041619083 -0.03086088 -0.17809345 0.084097077 -2.7697999 0 1416600 -2.7698007 -2.7698007 -0.0011217275 0.0018823928 -0.012336809 0.0070892339 -2.7698007 0 1416700 -2.7698007 -2.7698007 -0.0038038501 -0.0015831071 -0.00799476 -0.0018336832 -2.7698007 0 1416800 -2.7698007 -2.7698007 -9.742896e-05 -0.0001575038 -8.15583e-05 -5.3224779e-05 -2.7698007 0 1416900 -2.7698007 -2.7698007 -1.3441745e-05 -6.568672e-06 -8.2422961e-06 -2.5514266e-05 -2.7698007 0 1417000 -2.7698007 -2.7698007 4.361345e-07 1.7877621e-06 -2.8311094e-07 -1.9624762e-07 -2.7698007 0 1417046 -2.7698007 -2.7698007 -4.3394698e-07 -3.9822576e-07 -4.4618364e-07 -4.5743154e-07 -2.7698007 0 Loop time of 1.59873 on 1 procs for 644 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76975440728 -2.76980070003 -2.76980070003 Force two-norm initial, final = 0.0151371 1.05566e-09 Force max component initial, final = 0.0130275 6.33364e-10 Final line search alpha, max atom move = 1 6.33364e-10 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.494 | 1.494 | 1.494 | 0.0 | 93.45 Neigh | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.15 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 1.31 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.07 Other | | 0.0801 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417046 -2.7690092 -2.7690092 2.8758995 -2.0285978 3.0283381 7.6279582 -2.7690092 0 1417100 -2.7690378 -2.7690378 0.00064260255 0.015695055 -0.31213668 0.29836943 -2.7690378 0 1417200 -2.7690382 -2.7690382 -0.026806422 -0.023124194 -0.030989773 -0.026305301 -2.7690382 0 1417300 -2.7690382 -2.7690382 0.0031366295 0.0083942463 0.0023552695 -0.0013396272 -2.7690382 0 1417400 -2.7690382 -2.7690382 -1.101639e-06 -7.7080525e-07 -1.453742e-06 -1.0803697e-06 -2.7690382 0 1417401 -2.7690382 -2.7690382 -1.101639e-06 -7.7080525e-07 -1.453742e-06 -1.0803697e-06 -2.7690382 0 Loop time of 0.784567 on 1 procs for 355 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 = -2.76900915624 -2.76903817871 -2.76903817871 Force two-norm initial, final = 0.012074 6.34649e-08 Force max component initial, final = 0.010565 1.58066e-08 Final line search alpha, max atom move = 0.5 7.90329e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7363 | 0.7363 | 0.7363 | 0.0 | 93.85 Neigh | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.25 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 1.49 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.08 Other | | 0.03392 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417401 -2.7684774 -2.7684774 1.8580985 -1.6200483 1.8610419 5.3333019 -2.7684774 0 1417500 -2.7684916 -2.7684916 -0.017508651 -0.082849455 0.030205598 0.00011790548 -2.7684916 0 1417600 -2.7684916 -2.7684916 -0.0038936106 -0.010659501 0.0031465633 -0.0041678947 -2.7684916 0 1417700 -2.7684916 -2.7684916 -6.0275479e-06 2.6451288e-06 1.2953779e-05 -3.3681552e-05 -2.7684916 0 1417754 -2.7684916 -2.7684916 6.4567397e-06 -7.649917e-07 1.9499467e-05 6.3574338e-07 -2.7684916 0 Loop time of 0.806341 on 1 procs for 353 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 = -2.76847736314 -2.76849159818 -2.76849159818 Force two-norm initial, final = 0.00839307 3.22752e-08 Force max component initial, final = 0.00738816 2.70151e-08 Final line search alpha, max atom move = 0.5 1.35076e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7585 | 0.7585 | 0.7585 | 0.0 | 94.07 Neigh | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.15 Comm | 0.011451 | 0.011451 | 0.011451 | 0.0 | 1.42 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.03459 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417754 -2.7681765 -2.7681765 1.1162132 -0.67874865 1.0965094 2.9308788 -2.7681765 0 1417800 -2.7681805 -2.7681805 -0.34975048 -0.26422466 -0.48988216 -0.29514462 -2.7681805 0 1417900 -2.7681808 -2.7681808 -0.0259212 -0.053157629 -0.041209126 0.016603154 -2.7681808 0 1418000 -2.7681808 -2.7681808 0.00061616173 -0.01440424 0.0059542566 0.010298469 -2.7681808 0 1418100 -2.7681808 -2.7681808 0.0035622381 0.00066392552 -0.0058277264 0.015850515 -2.7681808 0 1418200 -2.7681808 -2.7681808 0.0052367446 0.0038101862 0.0062529396 0.0056471079 -2.7681808 0 1418300 -2.7681808 -2.7681808 2.887664e-05 0.00026657292 -0.00023039226 5.0449258e-05 -2.7681808 0 1418400 -2.7681808 -2.7681808 -3.5417349e-05 -2.5130862e-05 -4.4160513e-05 -3.6960673e-05 -2.7681808 0 1418500 -2.7681808 -2.7681808 5.7548192e-06 3.6723897e-06 -6.570572e-07 1.4249125e-05 -2.7681808 0 1418544 -2.7681808 -2.7681808 2.2432616e-06 3.2121355e-06 2.7038415e-06 8.1380787e-07 -2.7681808 0 Loop time of 1.71156 on 1 procs for 790 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 = -2.76817653204 -2.76818083303 -2.76818083303 Force two-norm initial, final = 0.00457339 6.15541e-09 Force max component initial, final = 0.0040606 4.45069e-09 Final line search alpha, max atom move = 1 4.45069e-09 Iterations, force evaluations = 790 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 1.40 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.07 Other | | 0.07244 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1418544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418544 -2.7681196 -2.7681196 -0.011746837 -0.32508819 -0.039650803 0.32949849 -2.7681196 0 1418600 -2.7681196 -2.7681196 -0.031875228 -0.029265048 -0.026135347 -0.040225288 -2.7681196 0 1418700 -2.7681196 -2.7681196 -0.0019015681 0.00058308058 -0.0025055122 -0.0037822728 -2.7681196 0 1418800 -2.7681196 -2.7681196 -9.7125498e-05 0.00018016803 -0.00017252395 -0.00029902057 -2.7681196 0 1418899 -2.7681196 -2.7681196 -9.8870185e-09 1.1647166e-06 -7.7031472e-07 -4.2406295e-07 -2.7681196 0 Loop time of 0.775776 on 1 procs for 355 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 = -2.76811959024 -2.76811963985 -2.76811963985 Force two-norm initial, final = 0.000653089 5.12067e-08 Force max component initial, final = 0.000456539 9.533e-09 Final line search alpha, max atom move = 0.5 4.7665e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73204 | 0.73204 | 0.73204 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010703 | 0.010703 | 0.010703 | 0.0 | 1.38 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.07 Other | | 0.03242 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1418899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418899 -2.7683102 -2.7683102 -0.94938507 0.58496861 -0.90935686 -2.5237669 -2.7683102 0 1418900 -2.7683103 -2.7683103 0.46113671 0.87712767 0.35268551 0.15359694 -2.7683103 0 1419000 -2.768313 -2.768313 0.0019994107 -0.10270691 0.16280099 -0.054095847 -2.768313 0 1419100 -2.768313 -2.768313 -0.0052958631 0.01094223 -0.0025615021 -0.024268318 -2.768313 0 1419200 -2.768313 -2.768313 -0.011584877 -0.0023600901 -0.022577934 -0.0098166069 -2.768313 0 1419300 -2.768313 -2.768313 0.00035571052 0.00024376116 0.0002481857 0.00057518468 -2.768313 0 1419400 -2.768313 -2.768313 -3.7758125e-06 -8.3601233e-05 -3.3856382e-05 0.00010613018 -2.768313 0 1419403 -2.768313 -2.768313 0.00042067929 0.00043510896 0.00018749926 0.00063942966 -2.768313 0 Loop time of 1.69304 on 1 procs for 504 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76831017992 -2.7683130171 -2.7683130171 Force two-norm initial, final = 0.00389754 1.1058e-06 Force max component initial, final = 0.00349683 8.85975e-07 Final line search alpha, max atom move = 1 8.85975e-07 Iterations, force evaluations = 504 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3346 | 1.3346 | 1.3346 | 0.0 | 78.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085098 | 0.085098 | 0.085098 | 0.0 | 5.03 Output | 0.004092 | 0.004092 | 0.004092 | 0.0 | 0.24 Modify | 0.032933 | 0.032933 | 0.032933 | 0.0 | 1.95 Other | | 0.2363 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419403 -2.7687484 -2.7687484 -1.1325692 1.8183619 -1.2718087 -3.9442608 -2.7687484 0 1419500 -2.768758 -2.768758 -0.010768277 -0.014856157 -0.030994642 0.013545967 -2.768758 0 1419600 -2.768758 -2.768758 -0.0099388125 -0.0089782093 -0.014591549 -0.0062466791 -2.768758 0 1419700 -2.768758 -2.768758 -0.0021627011 -0.0033734999 -0.00064517507 -0.0024694285 -2.768758 0 1419800 -2.768758 -2.768758 -0.00043498873 0.0035337232 0.0007356942 -0.0055743835 -2.768758 0 1419900 -2.768758 -2.768758 -1.6854278e-05 -0.00010844728 -6.3497775e-05 0.00012138222 -2.768758 0 1419964 -2.768758 -2.768758 -3.3985418e-06 3.4032376e-06 2.9221852e-06 -1.6521048e-05 -2.768758 0 Loop time of 1.43562 on 1 procs for 561 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76874838753 -2.76875801098 -2.76875801098 Force two-norm initial, final = 0.00648661 2.39495e-08 Force max component initial, final = 0.00546466 2.28901e-08 Final line search alpha, max atom move = 1 2.28901e-08 Iterations, force evaluations = 561 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019445 | 0.019445 | 0.019445 | 0.0 | 1.35 Output | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Modify | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.15 Other | | 0.05921 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419964 -2.7694111 -2.7694111 -2.2756491 2.0182087 -2.3328883 -6.5122676 -2.7694111 0 1420000 -2.7694329 -2.7694329 -0.30132711 0.49240859 -0.53329768 -0.86309225 -2.7694329 0 1420100 -2.7694343 -2.7694343 -0.037262331 -0.051783904 -0.030395643 -0.029607447 -2.7694343 0 1420200 -2.7694343 -2.7694343 0.0070414838 -0.023880598 -0.010291725 0.055296774 -2.7694343 0 1420300 -2.7694343 -2.7694343 0.0075905764 0.0078513231 0.011534368 0.0033860378 -2.7694343 0 1420400 -2.7694343 -2.7694343 -0.00046458474 -0.0057296956 -0.0025448459 0.0068807873 -2.7694343 0 1420500 -2.7694343 -2.7694343 0.0032410937 0.0045108629 0.0038637682 0.00134865 -2.7694343 0 1420600 -2.7694343 -2.7694343 -0.00084281834 -0.00017011379 -0.000606417 -0.0017519242 -2.7694343 0 1420700 -2.7694343 -2.7694343 -0.00016117859 -0.00036480164 7.4014451e-05 -0.00019274858 -2.7694343 0 1420800 -2.7694343 -2.7694343 -6.4361315e-07 3.1845119e-07 -1.6782669e-06 -5.7102375e-07 -2.7694343 0 1420900 -2.7694343 -2.7694343 -9.7780054e-09 -2.8054384e-09 -1.736226e-08 -9.1663175e-09 -2.7694343 0 1421000 -2.7694343 -2.7694343 -2.243815e-10 1.166263e-10 -5.9898639e-10 -1.9078439e-10 -2.7694343 0 1421017 -2.7694343 -2.7694343 5.3154957e-11 5.4595657e-11 5.5330689e-11 4.9538524e-11 -2.7694343 0 Loop time of 2.26213 on 1 procs for 1053 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76941109549 -2.76943431058 -2.76943431058 Force two-norm initial, final = 0.0102943 1.68136e-13 Force max component initial, final = 0.00902173 7.66423e-14 Final line search alpha, max atom move = 1 7.66423e-14 Iterations, force evaluations = 1053 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.135 | 2.135 | 2.135 | 0.0 | 94.38 Neigh | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.05 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 1.35 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.06 Other | | 0.09401 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421017 -2.7702617 -2.7702617 -3.0731321 2.6206514 -3.6148188 -8.2252288 -2.7702617 0 1421100 -2.7702987 -2.7702987 -0.25505425 -0.57248186 -0.15543633 -0.037244563 -2.7702987 0 1421200 -2.7702994 -2.7702994 -0.015022832 0.01143046 0.02029497 -0.076793926 -2.7702994 0 1421300 -2.7702994 -2.7702994 -0.0022078131 -0.00060539677 -0.0066710518 0.00065300927 -2.7702994 0 1421400 -2.7702994 -2.7702994 -0.0005064662 -0.001048766 0.00040656009 -0.00087719267 -2.7702994 0 1421500 -2.7702994 -2.7702994 -1.3852213e-05 -0.00018499484 7.4687074e-05 6.875113e-05 -2.7702994 0 1421600 -2.7702994 -2.7702994 0.00021188311 0.00017102228 0.00037040202 9.4225029e-05 -2.7702994 0 1421700 -2.7702994 -2.7702994 -1.3306738e-05 -2.6264184e-05 8.3221257e-06 -2.1978156e-05 -2.7702994 0 1421728 -2.7702994 -2.7702994 6.1385078e-09 1.7817753e-08 -3.2898114e-08 3.3495884e-08 -2.7702994 0 Loop time of 1.39404 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 = -2.77026167607 -2.77029941029 -2.77029941029 Force two-norm initial, final = 0.0133486 3.66224e-09 Force max component initial, final = 0.011393 7.49641e-10 Final line search alpha, max atom move = 0.5 3.7482e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3155 | 1.3155 | 1.3155 | 0.0 | 94.37 Neigh | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.07 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 1.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.05 Other | | 0.05788 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1421728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421728 -2.7712375 -2.7712375 -3.7877993 2.4576277 -4.1721287 -9.6488969 -2.7712375 0 1421800 -2.7712849 -2.7712849 0.33736035 0.60253085 0.30550404 0.10404617 -2.7712849 0 1421900 -2.7712873 -2.7712873 0.2595208 0.35948337 0.18498991 0.23408912 -2.7712873 0 1422000 -2.7712876 -2.7712876 0.05601764 0.082993936 0.039769758 0.045289227 -2.7712876 0 1422100 -2.7712876 -2.7712876 0.0059421014 0.023535583 0.00039402129 -0.0061033005 -2.7712876 0 1422200 -2.7712876 -2.7712876 -0.0019810073 -0.0002746762 -0.0014013805 -0.0042669652 -2.7712876 0 1422300 -2.7712876 -2.7712876 -0.00022224263 -0.00010494249 -0.00091505628 0.00035327089 -2.7712876 0 1422378 -2.7712876 -2.7712876 -2.580746e-06 -1.3278707e-05 -1.1296107e-05 1.6832576e-05 -2.7712876 0 Loop time of 1.2698 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 = -2.77123748884 -2.77128760039 -2.77128760039 Force two-norm initial, final = 0.0153804 3.6875e-08 Force max component initial, final = 0.0133622 2.33114e-08 Final line search alpha, max atom move = 1 2.33114e-08 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 94.40 Neigh | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.07 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 1.34 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.05249 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1422378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422378 -2.7722155 -2.7722155 -3.3568375 3.7878498 -4.8779182 -8.9804441 -2.7722155 0 1422400 -2.772258 -2.772258 0.09746835 0.00049370397 0.19599843 0.095912914 -2.772258 0 1422500 -2.7722617 -2.7722617 0.0032376486 0.055663334 -0.053133409 0.0071830208 -2.7722617 0 1422600 -2.7722619 -2.7722619 -0.040432823 0.025981573 -0.1030856 -0.044194446 -2.7722619 0 1422700 -2.772262 -2.772262 0.031237107 0.079799853 0.026974976 -0.013063507 -2.772262 0 1422800 -2.772262 -2.772262 -0.0091217687 -0.0077220512 -0.0030105744 -0.016632681 -2.772262 0 1422900 -2.772262 -2.772262 0.00019136573 0.00023579566 0.00028137229 5.6929223e-05 -2.772262 0 1423000 -2.772262 -2.772262 -0.00030566893 -0.00045239421 -0.00043854132 -2.607127e-05 -2.772262 0 1423092 -2.772262 -2.772262 -1.9992069e-06 -1.0425801e-06 -4.5590678e-06 -3.9597293e-07 -2.772262 0 Loop time of 1.51876 on 1 procs for 714 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 = -2.77221553811 -2.77226203042 -2.77226203042 Force two-norm initial, final = 0.015493 8.95793e-09 Force max component initial, final = 0.0124334 6.31148e-09 Final line search alpha, max atom move = 0.5 3.15574e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4296 | 1.4296 | 1.4296 | 0.0 | 94.13 Neigh | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 0.17 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 1.54 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.06228 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1423092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423092 -2.7729896 -2.7729896 -2.7934958 4.0909832 -5.3740662 -7.0974043 -2.7729896 0 1423100 -2.7730104 -2.7730104 0.41182142 0.80899301 1.62622 -1.1997488 -2.7730104 0 1423200 -2.7730194 -2.7730194 -0.11235336 -0.031127469 -0.18483585 -0.12109675 -2.7730194 0 1423300 -2.7730194 -2.7730194 0.043456978 0.06561324 0.018086947 0.046670747 -2.7730194 0 1423400 -2.7730195 -2.7730195 -0.0041479821 0.0011357241 -0.0094520604 -0.0041276101 -2.7730195 0 1423468 -2.7730195 -2.7730195 7.5463979e-07 2.1577347e-05 -2.789137e-07 -1.9034514e-05 -2.7730195 0 Loop time of 0.73924 on 1 procs for 376 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 = -2.77298962663 -2.77301945135 -2.77301945135 Force two-norm initial, final = 0.0138469 9.30092e-08 Force max component initial, final = 0.00982417 2.98552e-08 Final line search alpha, max atom move = 0.5 1.49276e-08 Iterations, force evaluations = 376 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6972 | 0.6972 | 0.6972 | 0.0 | 94.31 Neigh | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.23 Comm | 0.0097792 | 0.0097792 | 0.0097792 | 0.0 | 1.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.05 Other | | 0.03013 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1423468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423468 -2.7733162 -2.7733162 -0.86170571 5.366847 -5.1784246 -2.7735395 -2.7733162 0 1423500 -2.7733222 -2.7733222 -0.061246519 -0.15607838 0.033538602 -0.061199775 -2.7733222 0 1423600 -2.7733224 -2.7733224 -0.0063654274 0.035673488 -0.052493008 -0.0022767628 -2.7733224 0 1423700 -2.7733224 -2.7733224 0.01456403 0.012303378 0.017522932 0.01386578 -2.7733224 0 1423800 -2.7733224 -2.7733224 0.0010681571 -0.0030366606 -0.0027300847 0.0089712166 -2.7733224 0 1423900 -2.7733224 -2.7733224 -5.4900415e-05 -0.00037399904 0.00035611979 -0.000146822 -2.7733224 0 1424000 -2.7733224 -2.7733224 -3.3549585e-05 -0.00027118055 0.00026984073 -9.9308936e-05 -2.7733224 0 1424100 -2.7733224 -2.7733224 -1.0536201e-05 -0.00018638061 0.00019787157 -4.3099566e-05 -2.7733224 0 1424200 -2.7733224 -2.7733224 0.0020162387 0.0011433058 0.0021660804 0.00273933 -2.7733224 0 1424300 -2.7733224 -2.7733224 0.00081654666 -6.9887284e-05 0.0026851481 -0.00016562079 -2.7733224 0 1424400 -2.7733224 -2.7733224 3.29307e-05 4.9997694e-05 3.850819e-05 1.0286217e-05 -2.7733224 0 1424404 -2.7733224 -2.7733224 0.00013055741 0.00017775974 0.00012800379 8.5908688e-05 -2.7733224 0 Loop time of 1.98828 on 1 procs for 936 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 = -2.77331623667 -2.77332235974 -2.77332235974 Force two-norm initial, final = 0.0110667 3.5807e-07 Force max component initial, final = 0.00742744 2.45932e-07 Final line search alpha, max atom move = 1 2.45932e-07 Iterations, force evaluations = 936 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 1.29 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.06 Other | | 0.08236 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424404 -2.7729233 -2.7729233 1.4312105 5.7202517 -5.2210449 3.7944248 -2.7729233 0 1424500 -2.7729328 -2.7729328 0.00049720545 0.0019304108 0.0051175212 -0.0055563156 -2.7729328 0 1424600 -2.7729328 -2.7729328 0.0029128987 0.0036905739 0.0017763815 0.0032717406 -2.7729328 0 1424700 -2.7729328 -2.7729328 -2.0230176e-05 -1.8299997e-05 -0.0001394179 9.7027368e-05 -2.7729328 0 1424759 -2.7729328 -2.7729328 -1.1138844e-09 1.6075066e-08 -2.6700393e-08 7.2836737e-09 -2.7729328 0 Loop time of 0.769132 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 = -2.77292330426 -2.77293276964 -2.77293276964 Force two-norm initial, final = 0.0120297 4.94959e-09 Force max component initial, final = 0.00791611 1.21181e-09 Final line search alpha, max atom move = 0.5 6.05906e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7272 | 0.7272 | 0.7272 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099564 | 0.0099564 | 0.0099564 | 0.0 | 1.29 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.06 Other | | 0.03148 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1424759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424759 -2.7716872 -2.7716872 4.4144278 5.6835397 -4.4111506 11.970894 -2.7716872 0 1424800 -2.7717563 -2.7717563 0.43046042 0.58005374 0.99873287 -0.28740533 -2.7717563 0 1424900 -2.7717601 -2.7717601 -0.49701721 -0.26082326 -0.36499896 -0.86522943 -2.7717601 0 1425000 -2.7717605 -2.7717605 -0.019337764 -0.015699568 -0.07227073 0.029957005 -2.7717605 0 1425100 -2.7717605 -2.7717605 0.011083069 0.002694872 0.011532455 0.01902188 -2.7717605 0 1425200 -2.7717605 -2.7717605 5.4949231e-05 7.471377e-05 0.00061232135 -0.00052218743 -2.7717605 0 1425300 -2.7717605 -2.7717605 0.00065297089 0.00076071239 0.00024336351 0.00095483678 -2.7717605 0 1425400 -2.7717605 -2.7717605 2.0283461e-05 3.002236e-06 7.1389712e-07 5.7134251e-05 -2.7717605 0 1425465 -2.7717605 -2.7717605 -5.5597734e-11 -1.1325893e-08 3.8535018e-08 -2.7375919e-08 -2.7717605 0 Loop time of 1.54894 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 = -2.77168721931 -2.77176049888 -2.77176049888 Force two-norm initial, final = 0.0199028 1.86443e-09 Force max component initial, final = 0.0165676 4.29672e-10 Final line search alpha, max atom move = 0.5 2.14836e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 94.24 Neigh | 0.0029941 | 0.0029941 | 0.0029941 | 0.0 | 0.19 Comm | 0.02023 | 0.02023 | 0.02023 | 0.0 | 1.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.05 Other | | 0.06505 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1425465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425465 -2.7697375 -2.7697375 7.1712293 5.0005744 -3.312077 19.825191 -2.7697375 0 1425500 -2.7699084 -2.7699084 -0.65376446 -0.72091517 -0.34206749 -0.89831071 -2.7699084 0 1425600 -2.7699233 -2.7699233 0.11039997 -0.17236457 0.018077116 0.48548737 -2.7699233 0 1425700 -2.7699251 -2.7699251 -0.15124803 -0.16516515 -0.10981719 -0.17876176 -2.7699251 0 1425800 -2.7699252 -2.7699252 0.020348445 0.080316801 0.02045487 -0.039726336 -2.7699252 0 1425900 -2.7699253 -2.7699253 -0.057935891 -0.046260613 -0.05288238 -0.074664678 -2.7699253 0 1426000 -2.7699253 -2.7699253 -0.0010318731 -0.00056287054 -0.00038349423 -0.0021492546 -2.7699253 0 1426041 -2.7699253 -2.7699253 -1.9666156e-05 -6.0022581e-07 -3.8449104e-06 -5.4553332e-05 -2.7699253 0 Loop time of 1.16546 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7697374672 -2.76992527003 -2.76992527003 Force two-norm initial, final = 0.0297122 9.79557e-08 Force max component initial, final = 0.0274449 7.55136e-08 Final line search alpha, max atom move = 1 7.55136e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 94.43 Neigh | 0.0024872 | 0.0024872 | 0.0024872 | 0.0 | 0.21 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 1.27 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.04 Other | | 0.04697 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1426041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426041 -2.7674176 -2.7674176 9.3384066 3.954877 -1.822821 25.883164 -2.7674176 0 1426100 -2.7677062 -2.7677062 -0.83152231 -0.74542881 -2.0006532 0.25151512 -2.7677062 0 1426200 -2.7677119 -2.7677119 -0.28092106 -0.29619833 -0.30621892 -0.24034592 -2.7677119 0 1426300 -2.7677121 -2.7677121 0.017119765 0.014126727 0.013136277 0.02409629 -2.7677121 0 1426400 -2.7677121 -2.7677121 0.010152598 0.0097328593 0.010668281 0.010056654 -2.7677121 0 1426500 -2.7677121 -2.7677121 0.0066759396 0.0094320624 0.0049401597 0.0056555966 -2.7677121 0 1426600 -2.7677121 -2.7677121 0.00036272527 0.00047945996 0.00029936361 0.00030935225 -2.7677121 0 1426700 -2.7677121 -2.7677121 0.00013289677 0.00019165758 8.2464916e-05 0.00012456782 -2.7677121 0 1426745 -2.7677121 -2.7677121 -1.3360683e-06 9.6315634e-08 -2.5612207e-06 -1.5432998e-06 -2.7677121 0 Loop time of 1.5207 on 1 procs for 704 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 = -2.76741761213 -2.76771214103 -2.76771214103 Force two-norm initial, final = 0.0376759 1.12041e-08 Force max component initial, final = 0.0358474 3.54932e-09 Final line search alpha, max atom move = 0.5 1.77466e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4336 | 1.4336 | 1.4336 | 0.0 | 94.27 Neigh | 0.0041792 | 0.0041792 | 0.0041792 | 0.0 | 0.27 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 1.30 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.06219 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426745 -2.765025 -2.765025 9.3753326 2.0108923 -1.5354784 27.650584 -2.765025 0 1426800 -2.765349 -2.765349 -1.59679 -0.3441715 -1.5317069 -2.9144915 -2.765349 0 1426900 -2.765361 -2.765361 -0.52886028 -0.42245078 -0.35974248 -0.80438759 -2.765361 0 1427000 -2.7653615 -2.7653615 -0.047494402 -0.070178655 -0.010771583 -0.061532969 -2.7653615 0 1427100 -2.7653616 -2.7653616 0.0077991715 0.0075625355 0.007968323 0.0078666561 -2.7653616 0 1427200 -2.7653616 -2.7653616 -0.019862656 0.013081034 -0.0467531 -0.025915903 -2.7653616 0 1427300 -2.7653616 -2.7653616 0.00016410132 -0.00038013859 0.00032798467 0.00054445788 -2.7653616 0 1427363 -2.7653616 -2.7653616 -6.0321308e-06 7.6447079e-05 -0.00015412372 5.9580244e-05 -2.7653616 0 Loop time of 1.33321 on 1 procs for 618 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76502504725 -2.76536157566 -2.76536157566 Force two-norm initial, final = 0.0399349 2.83382e-07 Force max component initial, final = 0.0383165 2.13702e-07 Final line search alpha, max atom move = 1 2.13702e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 94.27 Neigh | 0.0032747 | 0.0032747 | 0.0032747 | 0.0 | 0.25 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 1.35 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.06 Other | | 0.05427 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1427363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427363 -2.7627417 -2.7627417 9.4443301 0.61368489 -0.65022796 28.369533 -2.7627417 0 1427400 -2.7630652 -2.7630652 0.25701191 0.12507523 0.34302305 0.30293745 -2.7630652 0 1427500 -2.7630778 -2.7630778 -0.013542842 -0.16216281 0.13173664 -0.01020235 -2.7630778 0 1427600 -2.7630781 -2.7630781 -0.012132203 -0.042173129 -0.085133807 0.090910327 -2.7630781 0 1427700 -2.7630782 -2.7630782 -0.018990155 0.010180763 -0.025654669 -0.041496558 -2.7630782 0 1427800 -2.7630782 -2.7630782 -0.015369881 -0.025931347 -0.017170325 -0.0030079708 -2.7630782 0 1427900 -2.7630782 -2.7630782 0.00071882794 0.00068600003 0.00057788789 0.0008925959 -2.7630782 0 1428000 -2.7630782 -2.7630782 -0.00066027771 0.00010742106 -0.00047874537 -0.0016095088 -2.7630782 0 1428024 -2.7630782 -2.7630782 -4.353839e-05 -0.0001062724 -0.00021738927 0.0001930465 -2.7630782 0 Loop time of 1.42419 on 1 procs for 661 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 = -2.76274171039 -2.76307816847 -2.76307816847 Force two-norm initial, final = 0.0407703 4.70227e-07 Force max component initial, final = 0.0393366 3.01596e-07 Final line search alpha, max atom move = 1 3.01596e-07 Iterations, force evaluations = 661 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 94.46 Neigh | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 0.18 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 1.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.05714 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1428024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428024 -2.7606867 -2.7606867 9.1278423 0.75688219 -0.46697654 27.093621 -2.7606867 0 1428100 -2.7609869 -2.7609869 -0.094346993 -0.041866546 0.0096994729 -0.25087391 -2.7609869 0 1428200 -2.7609892 -2.7609892 -0.0048552047 -0.0029501036 -0.013863751 0.0022482403 -2.7609892 0 1428300 -2.7609892 -2.7609892 -0.0016478224 -0.0017981214 -0.00054508376 -0.002600262 -2.7609892 0 1428400 -2.7609892 -2.7609892 -0.00092548276 -0.00090249475 -0.00076922828 -0.0011047252 -2.7609892 0 1428500 -2.7609892 -2.7609892 0.00012274113 0.00011471767 0.00034881993 -9.5314217e-05 -2.7609892 0 1428600 -2.7609892 -2.7609892 1.74818e-05 2.09076e-05 2.0059623e-05 1.1478177e-05 -2.7609892 0 1428700 -2.7609892 -2.7609892 8.4155432e-07 9.0924033e-07 2.0637376e-07 1.4090489e-06 -2.7609892 0 1428735 -2.7609892 -2.7609892 -4.7853057e-11 4.5529488e-08 6.9447785e-08 -1.1512083e-07 -2.7609892 0 Loop time of 1.4728 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 = -2.76068669907 -2.76098921826 -2.76098921826 Force two-norm initial, final = 0.038917 2.62451e-10 Force max component initial, final = 0.0375906 1.59717e-10 Final line search alpha, max atom move = 0.5 7.98585e-11 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3911 | 1.3911 | 1.3911 | 0.0 | 94.45 Neigh | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.13 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 1.29 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.05 Other | | 0.05993 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1428735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428735 -2.7588947 -2.7588947 7.6367798 -0.79747209 -0.38185834 24.08967 -2.7588947 0 1428800 -2.7591349 -2.7591349 0.14797466 0.11095076 0.050141513 0.2828317 -2.7591349 0 1428900 -2.7591383 -2.7591383 0.24762083 0.24130224 0.27940003 0.22216023 -2.7591383 0 1429000 -2.7591395 -2.7591395 0.03280251 0.0082840471 -0.0034990807 0.093622562 -2.7591395 0 1429100 -2.7591401 -2.7591401 0.03071344 0.040058199 0.014263859 0.037818263 -2.7591401 0 1429200 -2.7591402 -2.7591402 0.0036477148 0.0013911231 0.001047703 0.0085043184 -2.7591402 0 1429300 -2.7591402 -2.7591402 -0.020347028 -0.024283123 -0.023526007 -0.013231955 -2.7591402 0 1429400 -2.7591402 -2.7591402 0.00017446082 0.00055064414 0.00031997295 -0.00034723464 -2.7591402 0 1429441 -2.7591402 -2.7591402 -7.6392382e-08 1.6633463e-06 -1.2565055e-06 -6.3601788e-07 -2.7591402 0 Loop time of 1.39886 on 1 procs for 706 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 = -2.75889473663 -2.75914016119 -2.75914016119 Force two-norm initial, final = 0.0346256 6.07036e-08 Force max component initial, final = 0.0334435 1.3112e-08 Final line search alpha, max atom move = 0.5 6.55602e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 94.39 Neigh | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.16 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 1.32 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Other | | 0.05686 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1429441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429441 -2.7573503 -2.7573503 6.5888311 -1.1594085 -0.25731561 21.183217 -2.7573503 0 1429500 -2.7575346 -2.7575346 -0.34549691 -0.48656329 -0.111527 -0.43840044 -2.7575346 0 1429600 -2.7575373 -2.7575373 -0.045129763 0.018935125 -0.16233496 0.0080105422 -2.7575373 0 1429700 -2.7575386 -2.7575386 -0.084959578 -0.082323741 -0.11179478 -0.060760211 -2.7575386 0 1429800 -2.7575392 -2.7575392 0.1116229 0.16358059 0.089988061 0.081300038 -2.7575392 0 1429900 -2.7575393 -2.7575393 -0.012971185 0.0070443584 -0.031411001 -0.014546913 -2.7575393 0 1430000 -2.7575393 -2.7575393 -0.0043077472 -0.0017125649 -0.011309333 9.8656807e-05 -2.7575393 0 1430100 -2.7575393 -2.7575393 0.00086558937 0.0012458081 0.00047206853 0.00087889147 -2.7575393 0 1430148 -2.7575393 -2.7575393 3.0111839e-07 1.0293409e-07 3.7058375e-07 4.2983733e-07 -2.7575393 0 Loop time of 1.38667 on 1 procs for 707 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 = -2.75735029802 -2.75753930168 -2.75753930168 Force two-norm initial, final = 0.0304666 1.70171e-08 Force max component initial, final = 0.0294253 3.60215e-09 Final line search alpha, max atom move = 0.5 1.80107e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3077 | 1.3077 | 1.3077 | 0.0 | 94.31 Neigh | 0.0030274 | 0.0030274 | 0.0030274 | 0.0 | 0.22 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 1.33 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.05664 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1430148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430148 -2.7560407 -2.7560407 5.9009646 -0.97633012 -0.0045049513 18.683729 -2.7560407 0 1430200 -2.7561774 -2.7561774 1.5339897 2.0413281 1.8087059 0.75193498 -2.7561774 0 1430300 -2.7561849 -2.7561849 -0.34702248 0.044692215 -0.66244038 -0.42331928 -2.7561849 0 1430400 -2.7561852 -2.7561852 0.016196633 -0.040661211 -0.00038260677 0.089633718 -2.7561852 0 1430500 -2.7561852 -2.7561852 -0.0015129398 0.00084150277 0.00087285215 -0.0062531744 -2.7561852 0 1430600 -2.7561852 -2.7561852 -0.00031656584 0.00033276172 -0.0091127819 0.0078303226 -2.7561852 0 1430700 -2.7561852 -2.7561852 -0.0042260423 -0.00054532369 -0.0044429962 -0.007689807 -2.7561852 0 1430800 -2.7561852 -2.7561852 0.0028315983 0.0021283663 0.0063322143 3.4214257e-05 -2.7561852 0 1430900 -2.7561852 -2.7561852 2.1525414e-05 -1.1237551e-05 -1.3839638e-05 8.965343e-05 -2.7561852 0 1431000 -2.7561852 -2.7561852 -7.7587429e-06 2.0712478e-05 -2.6285922e-05 -1.7702785e-05 -2.7561852 0 1431051 -2.7561852 -2.7561852 1.4956213e-05 -4.965493e-06 2.9204422e-05 2.0629709e-05 -2.7561852 0 Loop time of 1.89205 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7560406861 -2.75618519403 -2.75618519403 Force two-norm initial, final = 0.0268282 5.10008e-08 Force max component initial, final = 0.0259662 4.06041e-08 Final line search alpha, max atom move = 1 4.06041e-08 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7854 | 1.7854 | 1.7854 | 0.0 | 94.37 Neigh | 0.0032289 | 0.0032289 | 0.0032289 | 0.0 | 0.17 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 1.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.07759 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1431051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431051 -2.7549643 -2.7549643 4.8732219 -0.99919821 0.026686977 15.592177 -2.7549643 0 1431100 -2.7550623 -2.7550623 -1.757547 -1.1253055 -1.7227731 -2.4245623 -2.7550623 0 1431200 -2.7550659 -2.7550659 0.018822554 0.0021797752 0.050092469 0.0041954181 -2.7550659 0 1431300 -2.7550659 -2.7550659 -0.04408547 -0.10027466 -0.047210019 0.015228273 -2.7550659 0 1431400 -2.755066 -2.755066 0.0060128345 0.021513045 -0.0058655709 0.0023910291 -2.755066 0 1431500 -2.755066 -2.755066 -0.00093434354 -0.00099899996 -0.0007794288 -0.0010246018 -2.755066 0 1431600 -2.755066 -2.755066 -5.6554512e-05 -0.00012123317 -0.0003928107 0.00034438034 -2.755066 0 1431700 -2.755066 -2.755066 7.684209e-06 3.8480594e-06 7.3709799e-06 1.1833588e-05 -2.755066 0 1431717 -2.755066 -2.755066 -4.1238429e-06 -4.9118098e-06 -4.3561581e-06 -3.1035609e-06 -2.755066 0 Loop time of 1.36831 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75496425292 -2.75506596011 -2.75506596011 Force two-norm initial, final = 0.0223983 1.04465e-08 Force max component initial, final = 0.0216795 6.83236e-09 Final line search alpha, max atom move = 1 6.83236e-09 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2887 | 1.2887 | 1.2887 | 0.0 | 94.18 Neigh | 0.0029781 | 0.0029781 | 0.0029781 | 0.0 | 0.22 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 1.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.05 Other | | 0.0573 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1431717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431717 -2.7541019 -2.7541019 3.8958231 -0.91927037 0.036008382 12.570731 -2.7541019 0 1431800 -2.7541669 -2.7541669 0.26741083 0.38172559 0.20942439 0.2110825 -2.7541669 0 1431900 -2.7541687 -2.7541687 -0.06679517 0.03222714 -0.089815231 -0.14279742 -2.7541687 0 1432000 -2.7541688 -2.7541688 0.0011286525 0.013362641 -0.057290015 0.047313331 -2.7541688 0 1432100 -2.7541688 -2.7541688 0.0073759462 -0.011103043 0.082995374 -0.049764492 -2.7541688 0 1432200 -2.7541688 -2.7541688 -0.0019792644 -0.0030862718 -0.0033228088 0.00047128745 -2.7541688 0 1432300 -2.7541688 -2.7541688 -0.00049359977 -0.00046340999 -0.00043706893 -0.0005803204 -2.7541688 0 1432400 -2.7541688 -2.7541688 -2.4611429e-06 -1.1629014e-06 -1.4038934e-07 -6.0801379e-06 -2.7541688 0 1432442 -2.7541688 -2.7541688 7.6915813e-07 -2.7925117e-07 1.4817138e-06 1.1050117e-06 -2.7541688 0 Loop time of 1.49852 on 1 procs for 725 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 = -2.75410186707 -2.75416883115 -2.75416883115 Force two-norm initial, final = 0.0180654 4.92618e-09 Force max component initial, final = 0.0174853 2.06159e-09 Final line search alpha, max atom move = 0.5 1.0308e-09 Iterations, force evaluations = 725 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 94.34 Neigh | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 0.13 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 1.34 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.05 Other | | 0.06179 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432442 -2.753441 -2.753441 2.9732025 -0.76995347 0.032992709 9.6565682 -2.753441 0 1432500 -2.7534803 -2.7534803 0.43737708 0.3864312 0.44874713 0.47695292 -2.7534803 0 1432600 -2.7534811 -2.7534811 -0.015794212 -0.010045582 -0.0016066098 -0.035730444 -2.7534811 0 1432700 -2.7534811 -2.7534811 -0.00077048077 -0.0011442037 -0.0025396356 0.0013723971 -2.7534811 0 1432797 -2.7534811 -2.7534811 -1.9764738e-07 1.5658602e-07 -7.3991176e-07 -9.6164152e-09 -2.7534811 0 Loop time of 0.888278 on 1 procs for 355 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75344098005 -2.75348107268 -2.75348107268 Force two-norm initial, final = 0.0138823 4.38151e-08 Force max component initial, final = 0.0134362 1.26502e-08 Final line search alpha, max atom move = 0.5 6.32512e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83532 | 0.83532 | 0.83532 | 0.0 | 94.04 Neigh | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 0.19 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 2.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.03291 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432797 -2.7529712 -2.7529712 2.1017974 -0.57642817 0.023179905 6.8586406 -2.7529712 0 1432800 -2.7529737 -2.7529737 2.7576679 1.236019 0.65696739 6.3800174 -2.7529737 0 1432900 -2.7529912 -2.7529912 -0.40450571 -0.59959092 -0.25155831 -0.3623679 -2.7529912 0 1433000 -2.7529917 -2.7529917 0.034302466 -0.017962126 0.028701938 0.092167586 -2.7529917 0 1433100 -2.7529917 -2.7529917 0.0039911895 0.010803002 -0.0077436886 0.0089142546 -2.7529917 0 1433200 -2.7529917 -2.7529917 0.0080164222 0.029204991 0.023197137 -0.028352861 -2.7529917 0 1433300 -2.7529917 -2.7529917 0.00029152236 0.0010521521 0.00088608089 -0.0010636659 -2.7529917 0 1433400 -2.7529917 -2.7529917 6.4800585e-05 0.00024461354 -3.2868762e-05 -1.7343025e-05 -2.7529917 0 1433410 -2.7529917 -2.7529917 0.00010546916 -0.00026120535 0.00066604614 -8.8433306e-05 -2.7529917 0 Loop time of 1.29861 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75297118606 -2.75299173122 -2.75299173122 Force two-norm initial, final = 0.00986239 1.04991e-06 Force max component initial, final = 0.00954553 9.27125e-07 Final line search alpha, max atom move = 1 9.27125e-07 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 94.57 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Comm | 0.016596 | 0.016596 | 0.016596 | 0.0 | 1.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.05 Other | | 0.05244 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1433410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433410 -2.7526848 -2.7526848 1.2744618 -0.35797975 0.010513274 4.170852 -2.7526848 0 1433500 -2.7526925 -2.7526925 0.0081663136 -0.03179125 -0.030282356 0.086572548 -2.7526925 0 1433600 -2.7526925 -2.7526925 0.0028453414 -0.0038969185 -0.018023086 0.030456029 -2.7526925 0 1433700 -2.7526925 -2.7526925 6.3761966e-05 -0.00030545564 -7.6172176e-06 0.00050435876 -2.7526925 0 1433765 -2.7526925 -2.7526925 1.0726842e-09 -6.5738434e-08 1.3039654e-08 5.5916832e-08 -2.7526925 0 Loop time of 0.736768 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 = -2.75268476858 -2.75269249355 -2.75269249355 Force two-norm initial, final = 0.00599797 2.33975e-09 Force max component initial, final = 0.00580585 5.66001e-10 Final line search alpha, max atom move = 0.5 2.83e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69649 | 0.69649 | 0.69649 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009589 | 0.009589 | 0.009589 | 0.0 | 1.30 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.05 Other | | 0.03026 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1433765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433765 -2.752577 -2.752577 0.48210243 -0.12856726 -0.0050972919 1.5799718 -2.752577 0 1433800 -2.7525779 -2.7525779 -0.049913001 -0.054324091 0.015501247 -0.11091616 -2.7525779 0 1433900 -2.7525781 -2.7525781 0.017328888 0.016547245 -0.063299932 0.098739352 -2.7525781 0 1434000 -2.7525781 -2.7525781 0.0007826814 0.0011836154 0.0032563765 -0.0020919477 -2.7525781 0 1434100 -2.7525781 -2.7525781 -0.0032880727 -0.0040740137 -0.0074613518 0.0016711474 -2.7525781 0 1434200 -2.7525781 -2.7525781 -0.00091910533 -0.001615815 -0.00077308407 -0.00036841691 -2.7525781 0 1434300 -2.7525781 -2.7525781 3.1354398e-05 3.9251487e-05 2.1153987e-05 3.3657722e-05 -2.7525781 0 1434400 -2.7525781 -2.7525781 -1.1914538e-05 -9.3631988e-06 -1.5941413e-05 -1.0439001e-05 -2.7525781 0 1434471 -2.7525781 -2.7525781 -4.9953149e-10 3.2392191e-08 -2.8468961e-08 -5.4218245e-09 -2.7525781 0 Loop time of 1.4577 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 = -2.75257695405 -2.75257808227 -2.75257808227 Force two-norm initial, final = 0.00227125 3.48696e-10 Force max component initial, final = 0.00219958 8.20935e-11 Final line search alpha, max atom move = 0.5 4.10467e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3783 | 1.3783 | 1.3783 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018551 | 0.018551 | 0.018551 | 0.0 | 1.27 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.05 Other | | 0.05997 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1434471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434471 -2.752646 -2.752646 -0.28412638 0.099050605 -0.020469238 -0.9309605 -2.752646 0 1434500 -2.7526464 -2.7526464 -0.070068153 -0.17914906 0.081967155 -0.11302256 -2.7526464 0 1434600 -2.7526464 -2.7526464 0.046066547 0.06322882 0.047369061 0.02760176 -2.7526464 0 1434700 -2.7526464 -2.7526464 -0.0020542471 -1.9052634e-05 -0.0036964785 -0.0024472103 -2.7526464 0 1434800 -2.7526464 -2.7526464 0.0016641797 0.00050997918 0.00078572589 0.0036968339 -2.7526464 0 1434830 -2.7526464 -2.7526464 -9.7742028e-08 -8.5624882e-07 1.9415299e-06 -1.3785072e-06 -2.7526464 0 Loop time of 0.767181 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 = -2.75264602054 -2.75264641947 -2.75264641947 Force two-norm initial, final = 0.00134149 3.76594e-08 Force max component initial, final = 0.00129611 6.87536e-09 Final line search alpha, max atom move = 0.5 3.43768e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72563 | 0.72563 | 0.72563 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097148 | 0.0097148 | 0.0097148 | 0.0 | 1.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.04 Other | | 0.0314 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434830 -2.7528933 -2.7528933 -1.0332443 0.3146757 -0.035372762 -3.3790357 -2.7528933 0 1434900 -2.7528986 -2.7528986 -0.14702472 -0.18879971 -0.044773996 -0.20750047 -2.7528986 0 1435000 -2.7528987 -2.7528987 -0.002860385 -0.0037323602 0.002256689 -0.0071054838 -2.7528987 0 1435100 -2.7528987 -2.7528987 -2.1073279e-05 -0.00024925878 0.0011270428 -0.00094100387 -2.7528987 0 1435185 -2.7528987 -2.7528987 5.1878436e-07 -1.1920407e-06 3.9074883e-06 -1.1590946e-06 -2.7528987 0 Loop time of 0.772288 on 1 procs for 355 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 = -2.75289331843 -2.75289867384 -2.75289867384 Force two-norm initial, final = 0.00486232 9.23171e-08 Force max component initial, final = 0.00470426 1.8597e-08 Final line search alpha, max atom move = 0.5 9.29849e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73036 | 0.73036 | 0.73036 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098975 | 0.0098975 | 0.0098975 | 0.0 | 1.28 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.05 Other | | 0.03158 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1435185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435185 -2.7533232 -2.7533232 -1.7735495 0.50831744 -0.04884971 -5.7801163 -2.7533232 0 1435200 -2.7533361 -2.7533361 -0.27692788 0.1297067 -0.323639 -0.63685134 -2.7533361 0 1435300 -2.7533389 -2.7533389 -0.015807237 -0.31642434 0.24573694 0.02326568 -2.7533389 0 1435400 -2.7533392 -2.7533392 0.00071246985 0.019546712 -0.017910749 0.00050144573 -2.7533392 0 1435500 -2.7533392 -2.7533392 0.0043947719 -0.012406849 0.015477536 0.010113628 -2.7533392 0 1435600 -2.7533392 -2.7533392 0.0008622881 -0.00076725038 1.8559768e-05 0.0033355549 -2.7533392 0 1435700 -2.7533392 -2.7533392 0.0016756637 0.00099518716 0.0012285871 0.0028032169 -2.7533392 0 1435800 -2.7533392 -2.7533392 0.00029871488 0.00041916791 0.0004771182 -1.4146609e-07 -2.7533392 0 1435889 -2.7533392 -2.7533392 -3.2814159e-06 -6.7287839e-06 -7.8180208e-06 4.7025569e-06 -2.7533392 0 Loop time of 1.52815 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 = -2.7533232499 -2.75333923013 -2.75333923013 Force two-norm initial, final = 0.0083139 1.79397e-08 Force max component initial, final = 0.00804624 1.08815e-08 Final line search alpha, max atom move = 0.5 5.44075e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 94.53 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Comm | 0.01951 | 0.01951 | 0.01951 | 0.0 | 1.28 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.06239 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1435889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435889 -2.7539432 -2.7539432 -2.5123377 0.6694586 -0.059526131 -8.1469457 -2.7539432 0 1435900 -2.7539687 -2.7539687 -0.31388471 0.31451596 -0.60169412 -0.65447597 -2.7539687 0 1436000 -2.7539749 -2.7539749 0.110494 -0.23871046 0.43022056 0.13997188 -2.7539749 0 1436100 -2.7539755 -2.7539755 -0.015665369 -0.064567455 0.020877975 -0.0033066269 -2.7539755 0 1436200 -2.7539755 -2.7539755 -0.00039414063 0.012254687 -0.010875243 -0.0025618655 -2.7539755 0 1436300 -2.7539756 -2.7539756 -0.023655342 -0.019053454 -0.0240438 -0.027868772 -2.7539756 0 1436400 -2.7539756 -2.7539756 0.0026376695 3.1016028e-05 -0.0070313953 0.014913388 -2.7539756 0 1436500 -2.7539756 -2.7539756 0.0016609167 0.003175504 0.0020850607 -0.00027781474 -2.7539756 0 1436596 -2.7539756 -2.7539756 4.3424285e-08 1.9918723e-06 -1.2533755e-06 -6.08224e-07 -2.7539756 0 Loop time of 1.55561 on 1 procs for 707 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75394316154 -2.75397555806 -2.75397555806 Force two-norm initial, final = 0.0117135 8.5886e-08 Force max component initial, final = 0.0113391 2.20866e-08 Final line search alpha, max atom move = 0.5 1.10433e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4551 | 1.4551 | 1.4551 | 0.0 | 93.54 Neigh | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.08 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 1.42 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.07631 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1436596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436596 -2.7547631 -2.7547631 -3.2552674 0.78607757 -0.065103476 -10.486776 -2.7547631 0 1436600 -2.7547972 -2.7547972 -5.9869586 -9.497401 -3.2175486 -5.2459261 -2.7547972 0 1436700 -2.7548177 -2.7548177 0.018942538 0.055163022 -0.0011288741 0.0027934675 -2.7548177 0 1436800 -2.7548178 -2.7548178 0.044979018 0.019234108 0.019873038 0.095829906 -2.7548178 0 1436900 -2.7548179 -2.7548179 0.013878647 0.042914779 -0.049014729 0.047735893 -2.7548179 0 1437000 -2.7548179 -2.7548179 -0.0024335397 -0.0083801548 0.0016960907 -0.00061655502 -2.7548179 0 1437100 -2.7548179 -2.7548179 -3.4264485e-05 -0.00010716351 7.3384634e-05 -6.9014579e-05 -2.7548179 0 1437109 -2.7548179 -2.7548179 0.00010157827 -8.4722634e-05 0.0001272579 0.00026219955 -2.7548179 0 Loop time of 1.12986 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75476307121 -2.75481788673 -2.75481788673 Force two-norm initial, final = 0.0150709 4.45971e-07 Force max component initial, final = 0.0145923 3.64848e-07 Final line search alpha, max atom move = 1 3.64848e-07 Iterations, force evaluations = 513 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 94.47 Neigh | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.08 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 1.28 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.05 Other | | 0.04641 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1437109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437109 -2.7557951 -2.7557951 -4.0051979 0.84338301 -0.061685766 -12.797291 -2.7557951 0 1437200 -2.7558778 -2.7558778 0.36576137 0.2622702 0.48877448 0.34623941 -2.7558778 0 1437300 -2.7558784 -2.7558784 -0.047331034 -0.067972387 -0.049939525 -0.024081189 -2.7558784 0 1437400 -2.7558785 -2.7558785 0.024980981 0.040192352 0.036716216 -0.0019656254 -2.7558785 0 1437500 -2.7558785 -2.7558785 -0.002255599 0.010213665 0.010140327 -0.027120789 -2.7558785 0 1437600 -2.7558785 -2.7558785 0.0039752438 0.01223224 0.0037571775 -0.0040636866 -2.7558785 0 1437700 -2.7558785 -2.7558785 -0.00021903182 -0.00022947318 -3.0201176e-05 -0.00039742108 -2.7558785 0 1437800 -2.7558785 -2.7558785 1.5965489e-05 -0.00023194433 1.6247049e-05 0.00026359375 -2.7558785 0 1437900 -2.7558785 -2.7558785 7.0850823e-08 3.4010897e-05 -1.9553336e-05 -1.4245009e-05 -2.7558785 0 1438000 -2.7558785 -2.7558785 2.5010143e-05 4.1693389e-05 4.1939986e-05 -8.6029451e-06 -2.7558785 0 1438100 -2.7558785 -2.7558785 8.0537708e-06 4.1293663e-06 1.196691e-05 8.0650355e-06 -2.7558785 0 1438167 -2.7558785 -2.7558785 2.5913589e-08 3.2194683e-08 1.5442934e-08 3.010315e-08 -2.7558785 0 Loop time of 2.25721 on 1 procs for 1058 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 = -2.75579505609 -2.75587848749 -2.75587848749 Force two-norm initial, final = 0.0183826 1.06918e-09 Force max component initial, final = 0.017802 2.03711e-10 Final line search alpha, max atom move = 0.5 1.01855e-10 Iterations, force evaluations = 1058 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1312 | 2.1312 | 2.1312 | 0.0 | 94.42 Neigh | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Comm | 0.029228 | 0.029228 | 0.029228 | 0.0 | 1.29 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.06 Other | | 0.09425 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1438167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438167 -2.7570622 -2.7570622 -4.0668629 1.7791943 0.040859222 -14.020642 -2.7570622 0 1438200 -2.7571589 -2.7571589 -0.3822477 0.27468779 0.092135908 -1.5135668 -2.7571589 0 1438300 -2.7571735 -2.7571735 -0.29467983 0.21212466 -0.46378642 -0.63237774 -2.7571735 0 1438400 -2.7571757 -2.7571757 0.075058678 0.1947787 -0.064838833 0.095236164 -2.7571757 0 1438500 -2.7571759 -2.7571759 -0.014159269 0.022974094 -0.07568681 0.010234909 -2.7571759 0 1438600 -2.7571759 -2.7571759 -0.0099328289 -0.013743011 -0.0087456615 -0.0073098141 -2.7571759 0 1438700 -2.7571759 -2.7571759 -0.00035041183 0.00012000577 -0.00023437707 -0.00093686421 -2.7571759 0 1438800 -2.7571759 -2.7571759 4.4636419e-05 5.5063623e-05 0.00020290623 -0.00012406059 -2.7571759 0 1438871 -2.7571759 -2.7571759 1.0286324e-05 -9.9656098e-07 -2.4435056e-06 3.429904e-05 -2.7571759 0 Loop time of 1.45887 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 = -2.75706217955 -2.75717591977 -2.75717591977 Force two-norm initial, final = 0.0203202 5.89668e-08 Force max component initial, final = 0.0194965 4.76953e-08 Final line search alpha, max atom move = 0.5 2.38477e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 94.41 Neigh | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 1.32 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.06061 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1438871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438871 -2.7585701 -2.7585701 -5.1757359 1.1664328 0.031224017 -16.724865 -2.7585701 0 1438900 -2.7587101 -2.7587101 -1.6386281 -3.1260597 -0.74426252 -1.0455622 -2.7587101 0 1439000 -2.7587214 -2.7587214 0.18080348 0.086050017 0.64248842 -0.18612801 -2.7587214 0 1439100 -2.7587229 -2.7587229 -0.16557668 -0.17729453 -0.079363483 -0.24007204 -2.7587229 0 1439200 -2.7587236 -2.7587236 -0.08986541 -0.067251015 -0.1956056 -0.0067396113 -2.7587236 0 1439300 -2.7587238 -2.7587238 0.0042817298 0.0039386383 0.005113314 0.003793237 -2.7587238 0 1439400 -2.7587238 -2.7587238 0.0029559266 0.0032522623 -0.00030450808 0.0059200257 -2.7587238 0 1439500 -2.7587238 -2.7587238 -2.9073923e-05 -0.00014663834 -3.5846987e-05 9.5263561e-05 -2.7587238 0 1439600 -2.7587238 -2.7587238 7.4242914e-07 1.1669629e-06 1.4471055e-06 -3.86781e-07 -2.7587238 0 1439700 -2.7587238 -2.7587238 -4.2493445e-08 -7.4889101e-08 3.123334e-08 -8.3824575e-08 -2.7587238 0 1439763 -2.7587238 -2.7587238 -1.4478503e-08 1.0581701e-08 -9.235575e-09 -4.4781634e-08 -2.7587238 0 Loop time of 1.88551 on 1 procs for 892 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 = -2.75857014973 -2.75872381864 -2.75872381864 Force two-norm initial, final = 0.0240694 7.65109e-11 Force max component initial, final = 0.0232471 6.22466e-11 Final line search alpha, max atom move = 1 6.22466e-11 Iterations, force evaluations = 892 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 94.60 Neigh | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.09 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 1.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.05 Other | | 0.0749 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439763 -2.760317 -2.760317 -6.594078 -0.095110411 0.043145947 -19.73027 -2.760317 0 1439800 -2.7605135 -2.7605135 0.2116938 1.1356005 0.0065758327 -0.50709496 -2.7605135 0 1439900 -2.7605244 -2.7605244 -0.035589952 -0.075600549 -0.077016528 0.04584722 -2.7605244 0 1440000 -2.7605247 -2.7605247 -0.005079497 0.0028090097 0.039322224 -0.057369724 -2.7605247 0 1440100 -2.7605247 -2.7605247 0.0081100722 -0.0017512557 0.0026724849 0.023408987 -2.7605247 0 1440200 -2.7605247 -2.7605247 0.0025336754 0.0021109618 0.003065622 0.0024244425 -2.7605247 0 1440300 -2.7605247 -2.7605247 0.00049285146 0.0010601778 0.00042725435 -8.877821e-06 -2.7605247 0 1440400 -2.7605247 -2.7605247 0.00010816758 0.00026246041 0.00036356208 -0.00030151974 -2.7605247 0 1440441 -2.7605247 -2.7605247 -0.00020415472 -0.00020175022 -0.00017623632 -0.00023447762 -2.7605247 0 Loop time of 1.42963 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 = -2.76031704334 -2.76052471997 -2.76052471997 Force two-norm initial, final = 0.0282652 6.40831e-07 Force max component initial, final = 0.0274114 3.25765e-07 Final line search alpha, max atom move = 1 3.25765e-07 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3488 | 1.3488 | 1.3488 | 0.0 | 94.35 Neigh | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.11 Comm | 0.018854 | 0.018854 | 0.018854 | 0.0 | 1.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.05938 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440441 -2.7623447 -2.7623447 -7.308008 -0.63874944 0.24791586 -21.53319 -2.7623447 0 1440500 -2.7625896 -2.7625896 -0.51478045 -0.66895963 -0.31251795 -0.56286377 -2.7625896 0 1440600 -2.7625973 -2.7625973 -0.088327578 -0.11113048 -0.10469202 -0.049160225 -2.7625973 0 1440700 -2.7625974 -2.7625974 0.034955778 0.038566566 0.028411041 0.037889727 -2.7625974 0 1440800 -2.7625975 -2.7625975 0.016087721 -0.040188486 0.02489076 0.063560889 -2.7625975 0 1440900 -2.7625975 -2.7625975 -0.004909966 0.0030997583 -0.0040363121 -0.013793344 -2.7625975 0 1440950 -2.7625975 -2.7625975 -4.8680216e-05 -9.6745684e-05 -0.00015828599 0.00010899102 -2.7625975 0 Loop time of 1.58948 on 1 procs for 509 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76234468399 -2.76259750753 -2.76259750753 Force two-norm initial, final = 0.0308718 3.25718e-07 Force max component initial, final = 0.0298987 2.1965e-07 Final line search alpha, max atom move = 1 2.1965e-07 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4948 | 1.4948 | 1.4948 | 0.0 | 94.04 Neigh | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.12 Comm | 0.01427 | 0.01427 | 0.01427 | 0.0 | 0.90 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.04 Other | | 0.07786 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440950 -2.7646054 -2.7646054 -7.3320749 -0.37976745 0.55708464 -22.173542 -2.7646054 0 1441000 -2.7648699 -2.7648699 0.21022429 1.318668 -0.65416839 -0.033826757 -2.7648699 0 1441100 -2.7648824 -2.7648824 -0.28927325 -0.3158656 0.025305676 -0.57725981 -2.7648824 0 1441200 -2.7648843 -2.7648843 -0.22763068 -0.19696529 -0.37526705 -0.11065971 -2.7648843 0 1441300 -2.764885 -2.764885 -0.0073251565 -0.083862755 0.11482551 -0.052938222 -2.764885 0 1441400 -2.7648853 -2.7648853 -0.00012568232 0.0016771815 0.0057334509 -0.0077876794 -2.7648853 0 1441500 -2.7648853 -2.7648853 0.00060359642 0.00091802358 0.00038993906 0.00050282662 -2.7648853 0 1441600 -2.7648853 -2.7648853 4.0326781e-05 6.8669653e-05 -1.0444069e-05 6.2754759e-05 -2.7648853 0 1441664 -2.7648853 -2.7648853 2.4211226e-07 6.0693628e-07 -5.8098453e-07 7.0038502e-07 -2.7648853 0 Loop time of 3.23811 on 1 procs for 714 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76460540638 -2.76488532645 -2.76488532645 Force two-norm initial, final = 0.0318373 1.77117e-08 Force max component initial, final = 0.0307682 3.56727e-09 Final line search alpha, max atom move = 0.5 1.78364e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.025 | 3.025 | 3.025 | 0.0 | 93.42 Neigh | 0.0034409 | 0.0034409 | 0.0034409 | 0.0 | 0.11 Comm | 0.083663 | 0.083663 | 0.083663 | 0.0 | 2.58 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.1252 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1441664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441664 -2.7669772 -2.7669772 -7.7119804 -1.6319088 0.90095609 -22.404988 -2.7669772 0 1441700 -2.7672342 -2.7672342 0.50482806 -0.1938802 0.68912147 1.0192429 -2.7672342 0 1441800 -2.7672682 -2.7672682 -0.086508104 -0.6688224 -0.33506112 0.74435921 -2.7672682 0 1441900 -2.767269 -2.767269 0.0034917036 0.014368743 0.037156858 -0.04105049 -2.767269 0 1442000 -2.7672691 -2.7672691 -0.0018082502 -0.004698794 -0.014455614 0.013729658 -2.7672691 0 1442100 -2.7672691 -2.7672691 -0.00035435195 -0.00018338977 -0.0001091785 -0.00077048757 -2.7672691 0 1442200 -2.7672691 -2.7672691 8.2247026e-06 -3.2930958e-08 -1.8457187e-07 2.4891611e-05 -2.7672691 0 1442220 -2.7672691 -2.7672691 -2.482978e-07 4.0843947e-06 4.9490816e-06 -9.7783697e-06 -2.7672691 0 Loop time of 2.07449 on 1 procs for 556 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76697722797 -2.76726906842 -2.76726906842 Force two-norm initial, final = 0.0322777 1.75046e-08 Force max component initial, final = 0.0310702 1.35614e-08 Final line search alpha, max atom move = 1 1.35614e-08 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9621 | 1.9621 | 1.9621 | 0.0 | 94.58 Neigh | 0.0034752 | 0.0034752 | 0.0034752 | 0.0 | 0.17 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 1.34 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.03 Other | | 0.08037 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1442220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442220 -2.7693031 -2.7693031 -7.4103829 -2.6848214 1.5607157 -21.107043 -2.7693031 0 1442300 -2.7695587 -2.7695587 0.021319962 0.043627601 0.47646916 -0.45613688 -2.7695587 0 1442400 -2.7695634 -2.7695634 -0.1017985 0.04443552 -0.24776255 -0.10206845 -2.7695634 0 1442500 -2.7695651 -2.7695651 0.086091963 -0.0043913939 0.19313996 0.06952732 -2.7695651 0 1442600 -2.7695657 -2.7695657 0.068731296 -0.0064364809 0.059433006 0.15319736 -2.7695657 0 1442700 -2.7695659 -2.7695659 -0.026306719 -0.033075835 -0.02980972 -0.016034601 -2.7695659 0 1442800 -2.7695659 -2.7695659 0.0020503407 0.01369345 0.0046756746 -0.012218103 -2.7695659 0 1442900 -2.7695659 -2.7695659 0.0013557188 -2.3042983e-05 0.0012602578 0.0028299414 -2.7695659 0 1443000 -2.7695659 -2.7695659 -0.00083037149 -0.0007384117 -0.0011608499 -0.00059185287 -2.7695659 0 1443100 -2.7695659 -2.7695659 -0.00011565367 -3.785775e-05 -6.2110526e-05 -0.00024699275 -2.7695659 0 1443200 -2.7695659 -2.7695659 2.2137597e-05 4.9246e-05 8.4280102e-05 -6.7113313e-05 -2.7695659 0 1443286 -2.7695659 -2.7695659 -1.0281815e-08 -1.2570575e-07 2.8434973e-08 6.6425329e-08 -2.7695659 0 Loop time of 3.34612 on 1 procs for 1066 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76930310773 -2.7695658589 -2.7695658589 Force two-norm initial, final = 0.0306336 3.70612e-09 Force max component initial, final = 0.0292522 8.70768e-10 Final line search alpha, max atom move = 0.5 4.35384e-10 Iterations, force evaluations = 1066 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1652 | 3.1652 | 3.1652 | 0.0 | 94.59 Neigh | 0.0028331 | 0.0028331 | 0.0028331 | 0.0 | 0.08 Comm | 0.044805 | 0.044805 | 0.044805 | 0.0 | 1.34 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.013492 | 0.013492 | 0.013492 | 0.0 | 0.40 Other | | 0.1196 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 1443286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443286 -2.7713388 -2.7713388 -6.5662857 -3.9678519 2.1485187 -17.879524 -2.7713388 0 1443300 -2.7714956 -2.7714956 0.4191645 -1.7073363 3.547222 -0.58239225 -2.7714956 0 1443400 -2.7715385 -2.7715385 -0.12934935 -0.092772923 -0.28301226 -0.012262861 -2.7715385 0 1443500 -2.7715387 -2.7715387 0.010184159 0.033619969 0.0039661341 -0.007033625 -2.7715387 0 1443600 -2.7715388 -2.7715388 -0.0038096284 0.00065234713 -0.016929305 0.0048480723 -2.7715388 0 1443700 -2.7715388 -2.7715388 -0.0015425241 -0.0030647965 -0.003345654 0.0017828781 -2.7715388 0 1443800 -2.7715388 -2.7715388 0.00011051433 0.00033387925 0.00033200253 -0.0003343388 -2.7715388 0 1443900 -2.7715388 -2.7715388 -3.0932656e-06 -3.5476099e-06 -4.7046755e-06 -1.0275113e-06 -2.7715388 0 1443992 -2.7715388 -2.7715388 5.4392047e-10 -1.186975e-08 1.442415e-08 -9.2263863e-10 -2.7715388 0 Loop time of 1.63939 on 1 procs for 706 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77133879558 -2.77153878895 -2.77153878895 Force two-norm initial, final = 0.0264584 9.93876e-11 Force max component initial, final = 0.0247653 2.01325e-11 Final line search alpha, max atom move = 0.5 1.00662e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5402 | 1.5402 | 1.5402 | 0.0 | 93.95 Neigh | 0.0046401 | 0.0046401 | 0.0046401 | 0.0 | 0.28 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 1.20 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.07397 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443992 -2.7728131 -2.7728131 -4.5544643 -4.8728779 3.6528175 -12.443333 -2.7728131 0 1444000 -2.7728747 -2.7728747 0.70678114 1.0945631 1.1496928 -0.12391253 -2.7728747 0 1444100 -2.7729029 -2.7729029 0.015247201 -0.24826311 0.085152273 0.20885244 -2.7729029 0 1444200 -2.7729037 -2.7729037 0.012801247 0.051847145 0.012560719 -0.026004124 -2.7729037 0 1444300 -2.7729037 -2.7729037 -0.019768317 -0.054679512 -0.047618341 0.042992901 -2.7729037 0 1444400 -2.7729037 -2.7729037 0.00097224905 -0.0025682435 0.006307187 -0.00082219638 -2.7729037 0 1444500 -2.7729037 -2.7729037 -0.0020427293 -0.0032317068 -0.00081437142 -0.0020821097 -2.7729037 0 1444600 -2.7729037 -2.7729037 -2.8339889e-05 -0.00013854253 -0.00050660356 0.00056012642 -2.7729037 0 1444696 -2.7729037 -2.7729037 9.2916019e-07 4.1814356e-06 -3.9460441e-07 -9.9935061e-07 -2.7729037 0 Loop time of 2.34269 on 1 procs for 704 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77281305007 -2.77290368241 -2.77290368241 Force two-norm initial, final = 0.0197894 1.8716e-08 Force max component initial, final = 0.017227 5.78779e-09 Final line search alpha, max atom move = 0.5 2.8939e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2269 | 2.2269 | 2.2269 | 0.0 | 95.06 Neigh | 0.0027297 | 0.0027297 | 0.0027297 | 0.0 | 0.12 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 0.82 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.03 Other | | 0.09289 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1444696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444696 -2.7734742 -2.7734742 -2.0414951 -5.4834946 4.8195985 -5.4605893 -2.7734742 0 1444700 -2.7734867 -2.7734867 -3.3251444 -4.7512352 -2.4207283 -2.8034697 -2.7734867 0 1444800 -2.7734926 -2.7734926 0.0017437829 0.00091246356 0.014153338 -0.0098344531 -2.7734926 0 1444900 -2.7734927 -2.7734927 -0.0013805507 -0.0043233071 -0.0023029829 0.002484638 -2.7734927 0 1444921 -2.7734927 -2.7734927 -8.5874548e-05 -0.00019714673 -0.00037641729 0.00031594038 -2.7734927 0 Loop time of 0.942059 on 1 procs for 225 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77347423714 -2.77349265581 -2.77349265581 Force two-norm initial, final = 0.0128014 9.53123e-07 Force max component initial, final = 0.00758926 5.20771e-07 Final line search alpha, max atom move = 1 5.20771e-07 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9152 | 0.9152 | 0.9152 | 0.0 | 97.15 Neigh | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Comm | 0.0061839 | 0.0061839 | 0.0061839 | 0.0 | 0.66 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.03 Other | | 0.01947 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19744 ave 19744 max 19744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19744 Ave neighs/atom = 170.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444921 -2.7733418 -2.7733418 0.3406373 -5.6464915 5.2864948 1.3819086 -2.7733418 0 1445000 -2.7733447 -2.7733447 -0.00018811443 -0.063546745 0.068795852 -0.0058134499 -2.7733447 0 1445100 -2.7733447 -2.7733447 -0.0094258081 -0.017748033 -0.0045427574 -0.0059866334 -2.7733447 0 1445164 -2.7733447 -2.7733447 0.00017978204 0.00036337155 0.00012348919 5.248539e-05 -2.7733447 0 Loop time of 1.14932 on 1 procs for 243 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77334177718 -2.77334471608 -2.77334471608 Force two-norm initial, final = 0.0108874 5.64305e-07 Force max component initial, final = 0.00781386 5.02993e-07 Final line search alpha, max atom move = 1 5.02993e-07 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 1.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Other | | 0.03856 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1445164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445164 -2.7737238 -2.7737238 -1.3426625 -0.24181229 -0.18098699 -3.6051883 -2.7737238 0 1445200 -2.7737302 -2.7737302 0.23703407 0.19164434 0.36515676 0.15430111 -2.7737302 0 1445300 -2.773731 -2.773731 0.067121385 0.053181713 0.077857174 0.070325268 -2.773731 0 1445400 -2.773731 -2.773731 -0.00012854971 0.0076760187 0.00022954895 -0.0082912168 -2.773731 0 1445500 -2.773731 -2.773731 -0.0029486847 -0.0087989961 -0.0060670919 0.006020034 -2.773731 0 1445600 -2.7737311 -2.7737311 0.00021497465 -0.002118787 0.0021802366 0.00058347433 -2.7737311 0 1445700 -2.7737311 -2.7737311 -0.0010877925 -0.0031723287 -0.0001545802 6.3531374e-05 -2.7737311 0 1445800 -2.7737311 -2.7737311 -0.0012321854 -0.0017241528 -0.0019593206 -1.3082818e-05 -2.7737311 0 1445900 -2.7737311 -2.7737311 -0.00010180044 -1.3803963e-05 -0.00014506443 -0.00014653291 -2.7737311 0 1446000 -2.7737311 -2.7737311 -8.6822404e-05 6.2419221e-05 -0.00014059845 -0.00018228798 -2.7737311 0 1446100 -2.7737311 -2.7737311 1.8098486e-07 1.1269105e-06 -1.1658283e-07 -4.6737314e-07 -2.7737311 0 1446200 -2.7737311 -2.7737311 5.2962062e-08 1.2450085e-07 6.1961466e-08 -2.7576131e-08 -2.7737311 0 1446220 -2.7737311 -2.7737311 1.4526524e-09 4.2942359e-08 -8.4763085e-08 4.6178682e-08 -2.7737311 0 Loop time of 4.14479 on 1 procs for 1056 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77372377038 -2.77373105034 -2.77373105034 Force two-norm initial, final = 0.00520722 1.54886e-10 Force max component initial, final = 0.00498912 1.17289e-10 Final line search alpha, max atom move = 0.5 5.86445e-11 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9136 | 3.9136 | 3.9136 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 1.09 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.03 Other | | 0.1846 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1446220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446220 -2.7731056 -2.7731056 2.4135734 -4.8578173 6.1152656 5.9832719 -2.7731056 0 1446300 -2.7731254 -2.7731254 0.045226306 -0.086221239 0.23578574 -0.013885587 -2.7731254 0 1446400 -2.7731261 -2.7731261 -0.085038211 -0.095390332 -0.048199815 -0.11152448 -2.7731261 0 1446500 -2.7731261 -2.7731261 -0.0069046811 0.012281106 -0.031143531 -0.0018516179 -2.7731261 0 1446600 -2.7731261 -2.7731261 -0.0028161403 0.013177435 -0.0038378425 -0.017788013 -2.7731261 0 1446700 -2.7731261 -2.7731261 0.0040121155 0.0089659314 0.0013259678 0.0017444474 -2.7731261 0 1446800 -2.7731261 -2.7731261 0.0013364938 0.0020778444 -0.00068677921 0.0026184164 -2.7731261 0 1446900 -2.7731261 -2.7731261 -0.00023322921 0.00015260796 -0.0017294692 0.0008771736 -2.7731261 0 1447000 -2.7731261 -2.7731261 0.00029845095 0.000518776 0.00011437032 0.00026220654 -2.7731261 0 1447030 -2.7731261 -2.7731261 0.00023503414 0.00027114147 0.00023364954 0.00020031142 -2.7731261 0 Loop time of 2.39096 on 1 procs for 810 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77310561999 -2.77312611749 -2.77312611749 Force two-norm initial, final = 0.0138208 5.79167e-07 Force max component initial, final = 0.00846205 3.7534e-07 Final line search alpha, max atom move = 1 3.7534e-07 Iterations, force evaluations = 810 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2281 | 2.2281 | 2.2281 | 0.0 | 93.19 Neigh | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.04 Other | | 0.1387 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1447030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447030 -2.7721775 -2.7721775 3.4083148 -4.5989942 5.8343931 8.9895457 -2.7721775 0 1447100 -2.772219 -2.772219 0.14543728 0.01507273 0.26360685 0.15763227 -2.772219 0 1447200 -2.77222 -2.77222 0.013547435 0.093345283 0.040256721 -0.0929597 -2.77222 0 1447300 -2.7722201 -2.7722201 0.0087810167 0.035783542 -0.052909161 0.04346867 -2.7722201 0 1447400 -2.7722201 -2.7722201 0.0045450661 0.031029567 -0.0018628241 -0.015531545 -2.7722201 0 1447500 -2.7722201 -2.7722201 -0.0071078093 -0.010040587 -0.0086055101 -0.0026773304 -2.7722201 0 1447600 -2.7722201 -2.7722201 7.2375686e-05 -5.7314912e-06 0.00012010069 0.00010275786 -2.7722201 0 1447638 -2.7722201 -2.7722201 0.0001004452 0.00016821415 4.8235417e-05 8.4886022e-05 -2.7722201 0 Loop time of 1.95947 on 1 procs for 608 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77217750943 -2.77222006732 -2.77222006732 Force two-norm initial, final = 0.016528 2.77647e-07 Force max component initial, final = 0.0124411 2.32897e-07 Final line search alpha, max atom move = 1 2.32897e-07 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8641 | 1.8641 | 1.8641 | 0.0 | 95.13 Neigh | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.10 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 0.87 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.03 Other | | 0.07562 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447638 -2.7711797 -2.7711797 3.7557622 -3.7487552 5.1324147 9.883627 -2.7711797 0 1447700 -2.7712273 -2.7712273 -0.0044635961 0.34948654 -0.45012748 0.087250142 -2.7712273 0 1447800 -2.7712294 -2.7712294 0.051714309 0.012918308 0.073202146 0.069022473 -2.7712294 0 1447900 -2.7712295 -2.7712295 -0.0017337446 0.0080100737 -0.018849333 0.0056380252 -2.7712295 0 1448000 -2.7712295 -2.7712295 0.00012381053 -0.00045326775 -0.00014234675 0.00096704608 -2.7712295 0 1448100 -2.7712295 -2.7712295 -0.00045185212 -0.001711036 -0.0012049855 0.0015604651 -2.7712295 0 1448200 -2.7712295 -2.7712295 0.00011568084 7.3326073e-05 -0.00086246709 0.0011361835 -2.7712295 0 1448300 -2.7712295 -2.7712295 0.0001968816 1.6858062e-06 5.1426948e-05 0.00053753204 -2.7712295 0 1448346 -2.7712295 -2.7712295 1.4517246e-06 -1.6800524e-05 2.1497752e-05 -3.4205401e-07 -2.7712295 0 Loop time of 2.07511 on 1 procs for 708 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77117970118 -2.77122948441 -2.77122948441 Force two-norm initial, final = 0.0167241 5.99329e-08 Force max component initial, final = 0.0136812 2.97612e-08 Final line search alpha, max atom move = 0.5 1.48806e-08 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9436 | 1.9436 | 1.9436 | 0.0 | 93.66 Neigh | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.08 Comm | 0.042385 | 0.042385 | 0.042385 | 0.0 | 2.04 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.03 Other | | 0.08669 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448346 -2.7702635 -2.7702635 3.5010697 -2.9049221 4.2033445 9.2047868 -2.7702635 0 1448400 -2.7703037 -2.7703037 0.66304105 1.675571 0.17315162 0.14040052 -2.7703037 0 1448500 -2.770306 -2.770306 0.013814815 0.030283991 -0.23487305 0.2460335 -2.770306 0 1448600 -2.7703061 -2.7703061 -0.0047523547 -0.022398898 0.0063448852 0.0017969489 -2.7703061 0 1448700 -2.7703061 -2.7703061 -0.0088372033 -0.0081633748 -0.0056773831 -0.012670852 -2.7703061 0 1448800 -2.7703061 -2.7703061 0.011000682 -0.00024046022 0.0042857427 0.028956762 -2.7703061 0 1448900 -2.7703061 -2.7703061 0.00017968701 0.0022661213 0.0012253372 -0.0029523974 -2.7703061 0 1449000 -2.7703061 -2.7703061 -0.00016264832 -0.00028574326 -0.00021274328 1.0541569e-05 -2.7703061 0 1449056 -2.7703061 -2.7703061 -6.4999274e-06 -1.1097569e-05 -2.1143889e-05 1.2741676e-05 -2.7703061 0 Loop time of 2.39865 on 1 procs for 710 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77026352653 -2.77030610346 -2.77030610346 Force two-norm initial, final = 0.0150123 4.485e-08 Force max component initial, final = 0.0127444 2.92787e-08 Final line search alpha, max atom move = 0.5 1.46394e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2894 | 2.2894 | 2.2894 | 0.0 | 95.45 Neigh | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.08 Comm | 0.031831 | 0.031831 | 0.031831 | 0.0 | 1.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.04 Other | | 0.0744 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449056 -2.7695139 -2.7695139 3.4076689 -2.1013892 3.188121 9.1362748 -2.7695139 0 1449100 -2.7695461 -2.7695461 -0.034196015 -0.042771549 0.052046241 -0.11186274 -2.7695461 0 1449200 -2.769547 -2.769547 0.002395547 -0.016913671 0.01467712 0.0094231916 -2.769547 0 1449300 -2.769547 -2.769547 0.0014477759 0.0024453123 0.00063690733 0.0012611082 -2.769547 0 1449400 -2.769547 -2.769547 -8.9792219e-05 -0.0003028387 -7.3458946e-05 0.00010692099 -2.769547 0 1449410 -2.769547 -2.769547 -1.9304705e-05 -3.6960573e-05 4.4282023e-05 -6.5235564e-05 -2.769547 0 Loop time of 0.928482 on 1 procs for 354 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76951393554 -2.76954698394 -2.76954698394 Force two-norm initial, final = 0.0140359 1.35329e-07 Force max component initial, final = 0.0126522 9.0336e-08 Final line search alpha, max atom move = 0.5 4.5168e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85604 | 0.85604 | 0.85604 | 0.0 | 92.20 Neigh | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.18 Comm | 0.0094633 | 0.0094633 | 0.0094633 | 0.0 | 1.02 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.04 Other | | 0.06083 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449410 -2.7689855 -2.7689855 1.8526726 -1.6493274 1.9550527 5.2522925 -2.7689855 0 1449500 -2.7689994 -2.7689994 -0.025909239 -0.028204896 0.016777799 -0.066300619 -2.7689994 0 1449600 -2.7689994 -2.7689994 0.004201021 0.0066498541 0.0042398089 0.0017134001 -2.7689994 0 1449700 -2.7689994 -2.7689994 -0.00061986671 0.00081781023 -0.0019763514 -0.00070105892 -2.7689994 0 1449769 -2.7689994 -2.7689994 -3.0236552e-08 -6.7878797e-08 1.9648188e-07 -2.1931274e-07 -2.7689994 0 Loop time of 1.24498 on 1 procs for 359 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76898549208 -2.7689994199 -2.7689994199 Force two-norm initial, final = 0.00834022 4.76215e-08 Force max component initial, final = 0.00727507 1.28237e-08 Final line search alpha, max atom move = 0.5 6.41186e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 94.14 Neigh | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Comm | 0.0097682 | 0.0097682 | 0.0097682 | 0.0 | 0.78 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.03 Other | | 0.06196 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1449769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449769 -2.7686891 -2.7686891 0.92593985 -0.96823572 0.93384826 2.812207 -2.7686891 0 1449800 -2.7686926 -2.7686926 0.091774175 0.48890401 -0.18375591 -0.029825575 -2.7686926 0 1449900 -2.768693 -2.768693 -0.092459658 -0.12234015 -0.11614559 -0.038893235 -2.768693 0 1450000 -2.7686931 -2.7686931 0.00091723104 -0.004963592 0.0090587953 -0.0013435101 -2.7686931 0 1450100 -2.7686931 -2.7686931 0.0043183663 0.0084269925 0.0017004552 0.0028276512 -2.7686931 0 1450200 -2.7686931 -2.7686931 0.0012535021 0.0038758753 -0.0012308363 0.0011154673 -2.7686931 0 1450300 -2.7686931 -2.7686931 -0.0015615755 -0.0041730577 0.0014152505 -0.0019269192 -2.7686931 0 1450400 -2.7686931 -2.7686931 -0.00066781513 -0.00099475647 -0.00058500184 -0.00042368709 -2.7686931 0 1450492 -2.7686931 -2.7686931 3.283804e-05 -9.5054019e-05 0.00018055707 1.301107e-05 -2.7686931 0 Loop time of 2.73941 on 1 procs for 723 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76868906535 -2.76869306271 -2.76869306271 Force two-norm initial, final = 0.00444906 3.14652e-07 Force max component initial, final = 0.00389572 2.50137e-07 Final line search alpha, max atom move = 0.5 1.25068e-07 Iterations, force evaluations = 723 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5828 | 2.5828 | 2.5828 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019594 | 0.019594 | 0.019594 | 0.0 | 0.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.03 Other | | 0.1362 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450492 -2.7686363 -2.7686363 0.15272312 -0.05820511 0.15836613 0.35800834 -2.7686363 0 1450500 -2.7686363 -2.7686363 0.03223255 0.015075646 0.052995923 0.02862608 -2.7686363 0 1450600 -2.7686363 -2.7686363 -0.008413565 -0.015451592 -0.0019212794 -0.0078678234 -2.7686363 0 1450700 -2.7686364 -2.7686364 -0.0007079433 0.00019210767 -0.0015160322 -0.00079990543 -2.7686364 0 1450800 -2.7686364 -2.7686364 0.00036526874 0.0011669331 -0.00034605211 0.00027492527 -2.7686364 0 1450900 -2.7686364 -2.7686364 -0.0002089963 -0.00021625412 -0.0001762104 -0.00023452437 -2.7686364 0 1450979 -2.7686364 -2.7686364 1.8449241e-05 1.1963224e-05 4.172203e-05 1.66247e-06 -2.7686364 0 Loop time of 1.16801 on 1 procs for 487 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7686362929 -2.76863635015 -2.76863635015 Force two-norm initial, final = 0.000561681 7.46251e-08 Force max component initial, final = 0.000495975 5.7801e-08 Final line search alpha, max atom move = 1 5.7801e-08 Iterations, force evaluations = 487 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012859 | 0.012859 | 0.012859 | 0.0 | 1.10 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.04 Other | | 0.04116 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450979 -2.7688261 -2.7688261 -0.6007965 0.83486839 -0.58733957 -2.0499183 -2.7688261 0 1451000 -2.7688281 -2.7688281 0.1515118 0.1351463 0.1095578 0.20983129 -2.7688281 0 1451100 -2.7688283 -2.7688283 0.056014145 0.091697545 0.078457391 -0.0021125023 -2.7688283 0 1451200 -2.7688284 -2.7688284 2.7955017e-05 0.0049421974 0.0052613929 -0.010119725 -2.7688284 0 1451300 -2.7688284 -2.7688284 -0.0025889829 -0.00068935381 -0.0017122762 -0.0053653187 -2.7688284 0 1451400 -2.7688284 -2.7688284 0.00024574778 1.1882793e-05 0.00033453814 0.00039082242 -2.7688284 0 1451500 -2.7688284 -2.7688284 3.7554334e-05 0.00011257862 1.4929616e-05 -1.4845234e-05 -2.7688284 0 1451600 -2.7688284 -2.7688284 1.387705e-05 -4.4844783e-05 4.2315578e-05 4.4160355e-05 -2.7688284 0 1451690 -2.7688284 -2.7688284 1.365717e-06 4.4969434e-06 -3.3677114e-06 2.9679191e-06 -2.7688284 0 Loop time of 2.5386 on 1 procs for 711 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76882606537 -2.76882836028 -2.76882836028 Force two-norm initial, final = 0.00327348 1.5802e-08 Force max component initial, final = 0.00283993 6.2296e-09 Final line search alpha, max atom move = 0.5 3.1148e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4177 | 2.4177 | 2.4177 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.77 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.03 Other | | 0.1003 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451690 -2.7692586 -2.7692586 -1.841756 1.2549044 -1.9205722 -4.8596002 -2.7692586 0 1451700 -2.769268 -2.769268 -0.1132966 -0.8702722 0.29469008 0.23569232 -2.769268 0 1451800 -2.7692701 -2.7692701 0.052078631 0.099862588 0.033565369 0.022807938 -2.7692701 0 1451900 -2.7692702 -2.7692702 -0.060854353 -0.042488059 -0.098250576 -0.041824424 -2.7692702 0 1452000 -2.7692702 -2.7692702 0.016139678 -0.026492663 0.030782205 0.044129493 -2.7692702 0 1452100 -2.7692703 -2.7692703 0.0031072445 -0.00026151796 0.00029673181 0.0092865198 -2.7692703 0 1452200 -2.7692703 -2.7692703 0.00016282108 4.844162e-05 -0.00023047797 0.00067049959 -2.7692703 0 1452245 -2.7692703 -2.7692703 -3.1560404e-05 -0.00013220629 -0.00031007332 0.0003475984 -2.7692703 0 Loop time of 2.36736 on 1 procs for 555 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76925856845 -2.76927026016 -2.76927026016 Force two-norm initial, final = 0.00764793 7.07091e-07 Force max component initial, final = 0.00673214 4.81547e-07 Final line search alpha, max atom move = 1 4.81547e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2357 | 2.2357 | 2.2357 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 0.64 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.03 Other | | 0.1156 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1452245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452245 -2.7699264 -2.7699264 -2.1076913 2.4500627 -2.7206659 -6.0524706 -2.7699264 0 1452300 -2.7699466 -2.7699466 0.18611041 0.28853498 0.047955208 0.22184104 -2.7699466 0 1452400 -2.7699483 -2.7699483 0.041087693 -0.039952318 0.00017153568 0.16304386 -2.7699483 0 1452500 -2.7699483 -2.7699483 0.00035131485 -0.0036605931 -0.0015850322 0.0062995698 -2.7699483 0 1452600 -2.7699483 -2.7699483 -9.8284265e-05 -0.00085034425 0.0006263002 -7.0808746e-05 -2.7699483 0 1452652 -2.7699483 -2.7699483 -1.1031881e-05 -2.6730954e-06 -2.5898261e-05 -4.5242877e-06 -2.7699483 0 Loop time of 1.7225 on 1 procs for 407 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76992643358 -2.76994828281 -2.76994828281 Force two-norm initial, final = 0.0101084 3.73034e-08 Force max component initial, final = 0.00838363 3.58698e-08 Final line search alpha, max atom move = 1 3.58698e-08 Iterations, force evaluations = 407 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 95.74 Neigh | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 0.12 Comm | 0.011172 | 0.011172 | 0.011172 | 0.0 | 0.65 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.02 Other | | 0.05981 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452652 -2.7707825 -2.7707825 -3.0749219 2.4732223 -3.5656851 -8.1323028 -2.7707825 0 1452700 -2.7708173 -2.7708173 -0.24608878 -0.29636234 -0.50351573 0.061611722 -2.7708173 0 1452800 -2.7708195 -2.7708195 0.00043007593 0.044024506 -0.049137333 0.0064030549 -2.7708195 0 1452900 -2.7708195 -2.7708195 -0.027334438 -0.016773521 -0.036112429 -0.029117365 -2.7708195 0 1453000 -2.7708195 -2.7708195 0.0072028395 -0.0013237534 0.013546335 0.0093859373 -2.7708195 0 1453100 -2.7708195 -2.7708195 -0.0024739584 -0.0028789892 -0.0019835047 -0.0025593812 -2.7708195 0 1453200 -2.7708195 -2.7708195 0.00085882694 -0.0046274679 0.004855883 0.0023480657 -2.7708195 0 1453300 -2.7708195 -2.7708195 0.00012092807 0.00031175462 -0.00058036945 0.00063139903 -2.7708195 0 1453305 -2.7708195 -2.7708195 -0.00022136786 -0.00029285511 -0.00015462147 -0.000216627 -2.7708195 0 Loop time of 2.91044 on 1 procs for 653 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77078253709 -2.77081954699 -2.77081954699 Force two-norm initial, final = 0.0131496 5.68388e-07 Force max component initial, final = 0.0112629 4.05469e-07 Final line search alpha, max atom move = 1 4.05469e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7736 | 2.7736 | 2.7736 | 0.0 | 95.30 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.04 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 0.65 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.03 Other | | 0.116 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453305 -2.7717459 -2.7717459 -3.7414682 2.5947241 -4.3929035 -9.4262251 -2.7717459 0 1453400 -2.7717924 -2.7717924 -0.43063953 -0.10206403 -0.41953755 -0.77031701 -2.7717924 0 1453500 -2.7717938 -2.7717938 -0.043610352 0.00015754719 0.027795106 -0.15878371 -2.7717938 0 1453600 -2.7717939 -2.7717939 0.021585544 0.058003305 0.047386967 -0.04063364 -2.7717939 0 1453700 -2.771794 -2.771794 0.0010264362 -0.0032689038 -0.0046956542 0.011043867 -2.771794 0 1453800 -2.771794 -2.771794 0.00041527748 0.00093189552 -3.1562179e-05 0.00034549909 -2.771794 0 1453900 -2.771794 -2.771794 1.7171619e-05 2.607006e-05 0.00016867844 -0.00014323364 -2.771794 0 1454000 -2.771794 -2.771794 8.6526809e-07 1.4438317e-06 -3.220697e-09 1.1551933e-06 -2.771794 0 1454011 -2.771794 -2.771794 -1.0398649e-10 -4.276547e-08 2.8396383e-08 1.4057127e-08 -2.771794 0 Loop time of 2.20131 on 1 procs for 706 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77174585438 -2.77179397014 -2.77179397014 Force two-norm initial, final = 0.0152573 1.33752e-09 Force max component initial, final = 0.0130523 2.51408e-10 Final line search alpha, max atom move = 0.5 1.25704e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1151 | 2.1151 | 2.1151 | 0.0 | 96.08 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.03 Other | | 0.06446 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1454011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454011 -2.7726908 -2.7726908 -3.2456901 3.9749137 -5.1227429 -8.5892413 -2.7726908 0 1454100 -2.772733 -2.772733 -0.18001862 -0.55946226 0.28021202 -0.26080561 -2.772733 0 1454200 -2.7727336 -2.7727336 -0.054363333 -0.067033045 -0.063441377 -0.032615577 -2.7727336 0 1454300 -2.7727337 -2.7727337 -0.021428487 0.018940072 -0.072444162 -0.010781373 -2.7727337 0 1454400 -2.7727337 -2.7727337 0.01348589 0.0098627425 -0.0061990233 0.03679395 -2.7727337 0 1454500 -2.7727337 -2.7727337 -0.00081945778 -0.0014431518 -0.0035129142 0.0024976927 -2.7727337 0 1454600 -2.7727337 -2.7727337 3.5359164e-05 0.00014041678 -0.00095776167 0.00092342238 -2.7727337 0 1454700 -2.7727337 -2.7727337 3.1619679e-08 5.3488233e-07 -1.1397295e-06 6.9970617e-07 -2.7727337 0 1454716 -2.7727337 -2.7727337 -3.7418238e-08 -1.3025765e-06 2.390368e-07 9.5128494e-07 -2.7727337 0 Loop time of 2.59261 on 1 procs for 705 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77269080655 -2.77273372394 -2.77273372394 Force two-norm initial, final = 0.0152747 2.3639e-09 Force max component initial, final = 0.0118904 1.80247e-09 Final line search alpha, max atom move = 0.5 9.01233e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.408 | 2.408 | 2.408 | 0.0 | 92.88 Neigh | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.07 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 1.22 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.03 Other | | 0.1504 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454716 -2.7734039 -2.7734039 -2.5903195 4.3209799 -5.6211015 -6.470837 -2.7734039 0 1454800 -2.7734284 -2.7734284 0.053532341 -0.24407832 0.038895043 0.3657803 -2.7734284 0 1454900 -2.7734291 -2.7734291 -0.030523841 -0.021489943 -0.039486755 -0.030594825 -2.7734291 0 1455000 -2.7734291 -2.7734291 -0.0028153182 -0.0017165656 -0.0065471701 -0.00018221903 -2.7734291 0 1455100 -2.7734291 -2.7734291 0.00079999053 0.00057032484 0.0016945155 0.00013513124 -2.7734291 0 1455200 -2.7734291 -2.7734291 0.0032269574 0.0043108558 0.0030556997 0.0023143165 -2.7734291 0 1455239 -2.7734291 -2.7734291 -3.7337096e-05 -6.3158255e-05 7.5589017e-05 -0.00012444205 -2.7734291 0 Loop time of 1.85559 on 1 procs for 523 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7734039109 -2.7734291372 -2.7734291372 Force two-norm initial, final = 0.0135295 2.61545e-07 Force max component initial, final = 0.00895597 1.7224e-07 Final line search alpha, max atom move = 1 1.7224e-07 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.726 | 1.726 | 1.726 | 0.0 | 93.02 Neigh | 0.0023143 | 0.0023143 | 0.0023143 | 0.0 | 0.12 Comm | 0.052365 | 0.052365 | 0.052365 | 0.0 | 2.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.03 Other | | 0.07423 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1455239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455239 -2.773632 -2.773632 -0.71754284 5.5177214 -5.7505778 -1.9197721 -2.773632 0 1455300 -2.7736361 -2.7736361 -0.064499916 -0.25150568 -0.0372678 0.09527373 -2.7736361 0 1455400 -2.7736361 -2.7736361 -0.0011367275 -0.0036411963 0.0040757988 -0.003844785 -2.7736361 0 1455500 -2.7736361 -2.7736361 0.0019398403 -0.0040861841 0.0055405673 0.0043651378 -2.7736361 0 1455598 -2.7736361 -2.7736361 2.7383963e-05 -4.2183937e-05 6.114125e-05 6.3194575e-05 -2.7736361 0 Loop time of 1.18463 on 1 procs for 359 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77363198788 -2.77363611484 -2.77363611484 Force two-norm initial, final = 0.0113697 1.47278e-07 Force max component initial, final = 0.00795781 8.74518e-08 Final line search alpha, max atom move = 0.5 4.37259e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010314 | 0.010314 | 0.010314 | 0.0 | 0.87 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.03 Other | | 0.03348 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1455598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455598 -2.7731136 -2.7731136 2.0316035 6.1084017 -5.0265307 5.0129397 -2.7731136 0 1455600 -2.7731163 -2.7731163 0.15928957 0.19231061 0.58491576 -0.29935766 -2.7731163 0 1455700 -2.7731287 -2.7731287 0.088004882 0.078652126 0.061692222 0.1236703 -2.7731287 0 1455800 -2.7731288 -2.7731288 0.00089819947 0.0033780102 -0.0096694556 0.0089860439 -2.7731288 0 1455900 -2.7731288 -2.7731288 -0.00034635629 -0.00017314163 -0.00041718245 -0.0004487448 -2.7731288 0 1455954 -2.7731288 -2.7731288 1.8019572e-08 7.3074847e-07 -3.248022e-07 -3.5188755e-07 -2.7731288 0 Loop time of 1.24096 on 1 procs for 356 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77311359379 -2.7731287616 -2.7731287616 Force two-norm initial, final = 0.0131122 3.73601e-08 Force max component initial, final = 0.00845261 7.85715e-09 Final line search alpha, max atom move = 0.5 3.92857e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010064 | 0.010064 | 0.010064 | 0.0 | 0.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.03 Other | | 0.03286 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455954 -2.7717537 -2.7717537 4.863858 5.9014006 -4.5168973 13.207071 -2.7717537 0 1456000 -2.7718392 -2.7718392 0.020880869 -0.31131035 0.088513919 0.28543904 -2.7718392 0 1456100 -2.7718419 -2.7718419 0.1747539 0.022422293 0.23052376 0.27131564 -2.7718419 0 1456200 -2.7718422 -2.7718422 -0.043343791 -0.16667203 0.032208921 0.0044317371 -2.7718422 0 1456300 -2.7718423 -2.7718423 -0.010050377 -0.027334194 0.002167445 -0.0049843826 -2.7718423 0 1456400 -2.7718423 -2.7718423 0.00055641193 0.00020933353 0.0013497672 0.00011013504 -2.7718423 0 1456500 -2.7718423 -2.7718423 4.4323605e-05 -0.00017655982 0.00028046149 2.9069146e-05 -2.7718423 0 1456530 -2.7718423 -2.7718423 9.2928165e-06 1.7605474e-05 -2.7954974e-06 1.3068473e-05 -2.7718423 0 Loop time of 1.55393 on 1 procs for 576 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77175373971 -2.77184228195 -2.77184228195 Force two-norm initial, final = 0.0216174 4.05321e-08 Force max component initial, final = 0.0182777 2.43685e-08 Final line search alpha, max atom move = 1 2.43685e-08 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 94.18 Neigh | 0.0032578 | 0.0032578 | 0.0032578 | 0.0 | 0.21 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 1.08 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.04 Other | | 0.06951 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1456530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456530 -2.7697116 -2.7697116 7.7345452 5.2797804 -3.0475914 20.971447 -2.7697116 0 1456600 -2.7699183 -2.7699183 -0.10574621 -0.14282415 0.004838454 -0.17925292 -2.7699183 0 1456700 -2.76992 -2.76992 0.0076097978 -0.084189542 0.13907885 -0.032059917 -2.76992 0 1456800 -2.7699201 -2.7699201 -0.0046622002 -0.0042644069 -0.0051322984 -0.0045898953 -2.7699201 0 1456900 -2.7699201 -2.7699201 0.00034015758 0.00012632062 0.00032009641 0.00057405571 -2.7699201 0 1456966 -2.7699201 -2.7699201 7.019326e-05 2.6079134e-05 0.00021573992 -3.1239274e-05 -2.7699201 0 Loop time of 1.87988 on 1 procs for 436 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76971157896 -2.76992005316 -2.76992005316 Force two-norm initial, final = 0.0313365 3.15764e-07 Force max component initial, final = 0.0290312 2.98832e-07 Final line search alpha, max atom move = 1 2.98832e-07 Iterations, force evaluations = 436 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7573 | 1.7573 | 1.7573 | 0.0 | 93.48 Neigh | 0.0024543 | 0.0024543 | 0.0024543 | 0.0 | 0.13 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 1.34 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.03 Other | | 0.09441 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1456966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456966 -2.7673336 -2.7673336 9.2632552 3.8561137 -2.2729214 26.206573 -2.7673336 0 1457000 -2.7676258 -2.7676258 -0.24387996 0.34631155 -0.027547496 -1.0504039 -2.7676258 0 1457100 -2.7676383 -2.7676383 0.026954699 -0.076368087 -0.12492253 0.28215472 -2.7676383 0 1457200 -2.7676391 -2.7676391 -0.089014146 -0.073516774 -0.060473979 -0.13305169 -2.7676391 0 1457300 -2.7676392 -2.7676392 0.040241457 0.044113652 0.09576296 -0.01915224 -2.7676392 0 1457400 -2.7676392 -2.7676392 0.0065450102 0.010610818 0.021797851 -0.012773638 -2.7676392 0 1457500 -2.7676392 -2.7676392 0.0044283119 0.0028562449 -0.0051416993 0.01557039 -2.7676392 0 1457600 -2.7676392 -2.7676392 -0.0089123994 -0.00900487 -0.00695874 -0.010773588 -2.7676392 0 1457700 -2.7676392 -2.7676392 0.0059620761 0.00093013236 0.0054633696 0.011492726 -2.7676392 0 1457800 -2.7676392 -2.7676392 0.00015056009 0.0014351467 0.00054229762 -0.001525764 -2.7676392 0 1457900 -2.7676392 -2.7676392 -1.959281e-05 -2.8083481e-05 -3.0084823e-05 -6.1012702e-07 -2.7676392 0 1457995 -2.7676392 -2.7676392 -3.3172744e-06 -1.1433589e-06 -1.5570919e-06 -7.2513725e-06 -2.7676392 0 Loop time of 3.63943 on 1 procs for 1029 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7673336336 -2.76763923857 -2.76763923857 Force two-norm initial, final = 0.0381983 1.26203e-08 Force max component initial, final = 0.0362953 1.00417e-08 Final line search alpha, max atom move = 1 1.00417e-08 Iterations, force evaluations = 1029 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3698 | 3.3698 | 3.3698 | 0.0 | 92.59 Neigh | 0.0038347 | 0.0038347 | 0.0038347 | 0.0 | 0.11 Comm | 0.076276 | 0.076276 | 0.076276 | 0.0 | 2.10 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.03 Other | | 0.1882 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1457995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457995 -2.7648953 -2.7648953 10.285506 2.6605287 -1.0096172 29.205605 -2.7648953 0 1458000 -2.7651238 -2.7651238 -17.504203 -13.95164 -15.854445 -22.706524 -2.7651238 0 1458100 -2.7652522 -2.7652522 -0.45198182 -0.1211703 -0.19557103 -1.0392041 -2.7652522 0 1458200 -2.7652536 -2.7652536 -0.012128467 0.10034033 0.013957063 -0.15068279 -2.7652536 0 1458300 -2.7652537 -2.7652537 -0.079951661 -0.13308615 -0.099338166 -0.0074306637 -2.7652537 0 1458400 -2.7652537 -2.7652537 0.022377706 0.01583327 0.025501699 0.025798148 -2.7652537 0 1458500 -2.7652537 -2.7652537 -0.0018047454 -0.0020587436 -0.0054521908 0.0020966982 -2.7652537 0 1458600 -2.7652537 -2.7652537 -0.00010297692 4.7240877e-05 -7.5157235e-05 -0.0002810144 -2.7652537 0 1458694 -2.7652537 -2.7652537 -0.00033517216 -0.00023764996 -0.00031669655 -0.00045116998 -2.7652537 0 Loop time of 1.54408 on 1 procs for 699 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76489528388 -2.76525373238 -2.76525373238 Force two-norm initial, final = 0.0421253 8.36733e-07 Force max component initial, final = 0.0404712 6.25155e-07 Final line search alpha, max atom move = 1 6.25155e-07 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.421 | 1.421 | 1.421 | 0.0 | 92.03 Neigh | 0.0057387 | 0.0057387 | 0.0057387 | 0.0 | 0.37 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 1.20 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.09793 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1458694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458694 -2.7626194 -2.7626194 9.1515787 0.45150896 -1.06953 28.072757 -2.7626194 0 1458700 -2.7628476 -2.7628476 -0.69094122 0.39952285 0.30647863 -2.7788251 -2.7628476 0 1458800 -2.7629453 -2.7629453 0.19850704 0.21532387 -0.53876228 0.91895953 -2.7629453 0 1458900 -2.7629503 -2.7629503 0.14263815 0.3233252 0.025731424 0.078857838 -2.7629503 0 1459000 -2.7629528 -2.7629528 0.088980755 0.17753013 -0.2466495 0.33606163 -2.7629528 0 1459100 -2.7629549 -2.7629549 -0.038238179 0.12108686 -0.26981873 0.034017335 -2.7629549 0 1459200 -2.7629553 -2.7629553 0.0047840285 0.034571814 -0.036372438 0.016152709 -2.7629553 0 1459300 -2.7629553 -2.7629553 0.0034389461 0.018927233 -0.012319743 0.0037093483 -2.7629553 0 1459400 -2.7629553 -2.7629553 0.00029908523 0.00078253823 -0.0028754569 0.0029901743 -2.7629553 0 1459500 -2.7629553 -2.7629553 8.7793559e-06 -2.4644415e-05 6.4163883e-06 4.4566094e-05 -2.7629553 0 1459534 -2.7629553 -2.7629553 4.7013056e-05 0.00013655798 6.2694469e-05 -5.8213283e-05 -2.7629553 0 Loop time of 2.46919 on 1 procs for 840 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76261937674 -2.76295533897 -2.76295533897 Force two-norm initial, final = 0.0403931 2.25178e-07 Force max component initial, final = 0.038927 1.895e-07 Final line search alpha, max atom move = 1 1.895e-07 Iterations, force evaluations = 840 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3545 | 2.3545 | 2.3545 | 0.0 | 95.36 Neigh | 0.0034468 | 0.0034468 | 0.0034468 | 0.0 | 0.14 Comm | 0.035998 | 0.035998 | 0.035998 | 0.0 | 1.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.04 Other | | 0.07414 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1459534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459534 -2.760566 -2.760566 8.4272813 -0.017185306 -0.84346261 26.142492 -2.760566 0 1459600 -2.7608501 -2.7608501 0.57548644 0.63131564 0.7853493 0.30979437 -2.7608501 0 1459700 -2.760861 -2.760861 0.51793548 0.43450069 0.5261595 0.59314626 -2.760861 0 1459800 -2.760862 -2.760862 -0.13505898 -0.22449293 -0.18761531 0.0069312911 -2.760862 0 1459900 -2.7608622 -2.7608622 -0.014404565 0.017540847 -0.0077046154 -0.053049925 -2.7608622 0 1460000 -2.7608622 -2.7608622 -0.019685143 -0.018326237 -0.048708456 0.0079792643 -2.7608622 0 1460100 -2.7608622 -2.7608622 0.0093813763 0.010123971 0.0022227633 0.015797395 -2.7608622 0 1460200 -2.7608622 -2.7608622 0.00019528288 0.00058962291 0.00023854244 -0.00024231672 -2.7608622 0 1460300 -2.7608622 -2.7608622 4.9689629e-05 -0.00041703044 0.00074010407 -0.00017400475 -2.7608622 0 1460400 -2.7608622 -2.7608622 -5.4673307e-05 2.3166528e-05 -8.9140222e-05 -9.8046227e-05 -2.7608622 0 1460500 -2.7608622 -2.7608622 -6.4093073e-06 -8.0362177e-06 -4.1073041e-06 -7.0844002e-06 -2.7608622 0 1460590 -2.7608622 -2.7608622 -1.4284873e-06 -1.2360807e-06 -3.1029504e-06 5.3569168e-08 -2.7608622 0 Loop time of 2.53324 on 1 procs for 1056 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76056604313 -2.7608622197 -2.7608622197 Force two-norm initial, final = 0.0376211 4.93967e-09 Force max component initial, final = 0.036273 4.30774e-09 Final line search alpha, max atom move = 0.5 2.15387e-09 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3846 | 2.3846 | 2.3846 | 0.0 | 94.13 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.06 Comm | 0.04238 | 0.04238 | 0.04238 | 0.0 | 1.67 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.04 Other | | 0.1033 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1460590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460590 -2.7587724 -2.7587724 7.6384568 -0.79637304 -0.40927833 24.121022 -2.7587724 0 1460600 -2.7589705 -2.7589705 0.50659836 0.41711521 0.4595534 0.64312647 -2.7589705 0 1460700 -2.759015 -2.759015 0.45084061 -0.15513607 1.30931 0.19834789 -2.759015 0 1460800 -2.7590158 -2.7590158 0.0039340189 -0.043326727 0.05988085 -0.0047520663 -2.7590158 0 1460900 -2.7590158 -2.7590158 -0.0033691944 -0.021591695 0.018000985 -0.0065168739 -2.7590158 0 1461000 -2.7590158 -2.7590158 0.0060028203 0.0011416281 0.0092067673 0.0076600654 -2.7590158 0 1461100 -2.7590158 -2.7590158 -0.0043675244 -0.0071686304 -0.0014776556 -0.0044562873 -2.7590158 0 1461200 -2.7590158 -2.7590158 -0.0026271494 -0.0033128012 -0.0018972968 -0.0026713504 -2.7590158 0 1461300 -2.7590158 -2.7590158 -0.00010516205 -0.00011892483 -0.00026171149 6.5150181e-05 -2.7590158 0 1461309 -2.7590158 -2.7590158 1.2607164e-07 1.5203313e-05 4.3618865e-06 -1.9186985e-05 -2.7590158 0 Loop time of 2.28518 on 1 procs for 719 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75877242507 -2.7590158132 -2.7590158132 Force two-norm initial, final = 0.034671 2.46662e-07 Force max component initial, final = 0.0334883 4.33991e-08 Final line search alpha, max atom move = 0.5 2.16995e-08 Iterations, force evaluations = 719 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1687 | 2.1687 | 2.1687 | 0.0 | 94.90 Neigh | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 0.11 Comm | 0.019528 | 0.019528 | 0.019528 | 0.0 | 0.85 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.03 Other | | 0.09369 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461309 -2.7572265 -2.7572265 6.9529245 -0.79762187 -0.099664222 21.75606 -2.7572265 0 1461400 -2.7574193 -2.7574193 -0.56216907 0.85261367 -0.87158797 -1.6675329 -2.7574193 0 1461500 -2.7574208 -2.7574208 0.022247732 0.084253034 0.001489561 -0.018999399 -2.7574208 0 1461600 -2.7574208 -2.7574208 0.0091097694 0.0079104929 0.0073520562 0.012066759 -2.7574208 0 1461700 -2.7574208 -2.7574208 -0.0044080589 -0.0081315313 -0.0016351595 -0.003457486 -2.7574208 0 1461732 -2.7574208 -2.7574208 -0.00010975239 -3.5674902e-05 -0.00015321476 -0.00014036752 -2.7574208 0 Loop time of 1.83344 on 1 procs for 423 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75722649927 -2.75742084394 -2.75742084394 Force two-norm initial, final = 0.0312284 4.43761e-07 Force max component initial, final = 0.0302215 2.1293e-07 Final line search alpha, max atom move = 1 2.1293e-07 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7329 | 1.7329 | 1.7329 | 0.0 | 94.52 Neigh | 0.0034227 | 0.0034227 | 0.0034227 | 0.0 | 0.19 Comm | 0.027193 | 0.027193 | 0.027193 | 0.0 | 1.48 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.00 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.03 Other | | 0.06937 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461732 -2.7559274 -2.7559274 5.887448 -0.96705559 -0.027359929 18.65676 -2.7559274 0 1461800 -2.7560661 -2.7560661 -0.35132707 -0.27347344 0.036646813 -0.8171546 -2.7560661 0 1461900 -2.75607 -2.75607 0.051777349 -0.063573474 0.11754609 0.10135943 -2.75607 0 1462000 -2.756071 -2.756071 -0.11417189 -0.18761124 -0.30961672 0.15471229 -2.756071 0 1462100 -2.7560714 -2.7560714 -0.039189045 -0.045410254 -0.032228962 -0.039927919 -2.7560714 0 1462200 -2.7560714 -2.7560714 -4.4891341e-05 -0.00027225928 -0.00011566286 0.00025324812 -2.7560714 0 1462282 -2.7560714 -2.7560714 -1.690916e-06 1.2169413e-05 2.7283312e-05 -4.4525473e-05 -2.7560714 0 Loop time of 2.49084 on 1 procs for 550 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75592741013 -2.75607141052 -2.75607141052 Force two-norm initial, final = 0.0267884 1.10353e-07 Force max component initial, final = 0.0259297 6.18826e-08 Final line search alpha, max atom move = 1 6.18826e-08 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3042 | 2.3042 | 2.3042 | 0.0 | 92.51 Neigh | 0.0028098 | 0.0028098 | 0.0028098 | 0.0 | 0.11 Comm | 0.028616 | 0.028616 | 0.028616 | 0.0 | 1.15 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.03 Other | | 0.1545 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1462282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462282 -2.754856 -2.754856 4.8571129 -0.99039495 0.007903543 15.55383 -2.754856 0 1462300 -2.7549459 -2.7549459 -3.0634486 -4.1942911 -2.9041162 -2.0919385 -2.7549459 0 1462400 -2.7549569 -2.7549569 0.041476729 0.25482856 0.12385228 -0.25425065 -2.7549569 0 1462500 -2.7549571 -2.7549571 0.0033371781 -0.025497751 0.02454322 0.010966065 -2.7549571 0 1462600 -2.7549571 -2.7549571 -0.032922048 -0.03335509 -0.043664786 -0.021746269 -2.7549571 0 1462700 -2.7549571 -2.7549571 0.0042071889 0.003601306 0.0030728795 0.0059473811 -2.7549571 0 1462800 -2.7549571 -2.7549571 -0.0013945372 -0.0011288036 -0.0018179355 -0.0012368727 -2.7549571 0 1462849 -2.7549571 -2.7549571 0.00017016903 0.00025643576 0.00018464741 6.9423925e-05 -2.7549571 0 Loop time of 1.68624 on 1 procs for 567 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75485597109 -2.75495712831 -2.75495712831 Force two-norm initial, final = 0.0223422 4.78798e-07 Force max component initial, final = 0.021627 3.56717e-07 Final line search alpha, max atom move = 1 3.56717e-07 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 91.67 Neigh | 0.0027781 | 0.0027781 | 0.0027781 | 0.0 | 0.16 Comm | 0.033221 | 0.033221 | 0.033221 | 0.0 | 1.97 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.04 Other | | 0.1038 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1462849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462849 -2.7539982 -2.7539982 3.8796372 -0.91098907 0.021201753 12.528699 -2.7539982 0 1462900 -2.7540613 -2.7540613 0.52143133 0.70355315 0.42465716 0.4360837 -2.7540613 0 1463000 -2.7540646 -2.7540646 -0.068863764 -0.15849934 -0.072269649 0.024177692 -2.7540646 0 1463100 -2.7540647 -2.7540647 -0.052690818 -0.06717114 0.016207873 -0.10710919 -2.7540647 0 1463200 -2.7540647 -2.7540647 -0.0034369179 -0.0013061409 -0.0015140326 -0.00749058 -2.7540647 0 1463300 -2.7540647 -2.7540647 0.011668485 0.0092424761 0.011545108 0.01421787 -2.7540647 0 1463400 -2.7540647 -2.7540647 0.002124436 0.0015120338 0.0017773104 0.0030839638 -2.7540647 0 1463500 -2.7540647 -2.7540647 5.0988883e-05 2.4015724e-05 4.1096477e-05 8.7854448e-05 -2.7540647 0 1463554 -2.7540647 -2.7540647 2.3378598e-07 6.7968888e-07 1.2317272e-05 -1.2295603e-05 -2.7540647 0 Loop time of 2.62066 on 1 procs for 705 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75399824379 -2.75406473385 -2.75406473385 Force two-norm initial, final = 0.0180042 2.77106e-08 Force max component initial, final = 0.0174275 1.71384e-08 Final line search alpha, max atom move = 0.5 8.56918e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5093 | 2.5093 | 2.5093 | 0.0 | 95.75 Neigh | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 0.08 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 0.77 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.03 Other | | 0.08827 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463554 -2.7533415 -2.7533415 2.9578004 -0.76288864 0.021580595 9.6147093 -2.7533415 0 1463600 -2.7533794 -2.7533794 0.0041393781 0.65754536 -0.26306022 -0.38206701 -2.7533794 0 1463700 -2.7533811 -2.7533811 -0.0073206018 0.046767436 -0.14359907 0.074869828 -2.7533811 0 1463800 -2.7533812 -2.7533812 -0.0045562932 0.015491112 0.008816081 -0.037976073 -2.7533812 0 1463900 -2.7533812 -2.7533812 0.013135656 -0.027392694 0.015474266 0.051325395 -2.7533812 0 1464000 -2.7533813 -2.7533813 0.001320269 0.0034950839 -0.0013041599 0.001769883 -2.7533813 0 1464100 -2.7533813 -2.7533813 2.4563125e-06 6.7363802e-06 -1.6166565e-06 2.2492137e-06 -2.7533813 0 1464177 -2.7533813 -2.7533813 5.0847572e-09 1.0983736e-07 -1.1059801e-08 -8.3523286e-08 -2.7533813 0 Loop time of 1.67311 on 1 procs for 623 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75334151863 -2.75338125321 -2.75338125321 Force two-norm initial, final = 0.0138215 1.41847e-09 Force max component initial, final = 0.0133784 2.8353e-10 Final line search alpha, max atom move = 0.5 1.41765e-10 Iterations, force evaluations = 623 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 95.72 Neigh | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.12 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 0.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.04 Other | | 0.05242 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464177 -2.7528753 -2.7528753 2.0879202 -0.57044871 0.015104127 6.8191053 -2.7528753 0 1464200 -2.7528925 -2.7528925 -0.7309247 -0.82611652 -0.65269387 -0.71396371 -2.7528925 0 1464300 -2.7528952 -2.7528952 -0.16381579 -0.33288631 -0.12844616 -0.030114882 -2.7528952 0 1464400 -2.7528956 -2.7528956 -0.058288333 -0.1151377 -0.0020511456 -0.057676156 -2.7528956 0 1464500 -2.7528956 -2.7528956 -0.022736359 -0.027223684 -0.0092430286 -0.031742365 -2.7528956 0 1464600 -2.7528956 -2.7528956 -0.0047216083 -0.023264143 0.011780844 -0.002681526 -2.7528956 0 1464700 -2.7528956 -2.7528956 0.00046481715 -0.0083234595 0.0058669206 0.0038509903 -2.7528956 0 1464800 -2.7528956 -2.7528956 0.0012612388 -0.00058505672 0.0013592688 0.0030095043 -2.7528956 0 1464875 -2.7528956 -2.7528956 -0.00010017737 -0.0003892288 0.00012388275 -3.5186075e-05 -2.7528956 0 Loop time of 2.94099 on 1 procs for 698 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75287532696 -2.75289563193 -2.75289563193 Force two-norm initial, final = 0.00980508 6.19525e-07 Force max component initial, final = 0.00949086 5.41836e-07 Final line search alpha, max atom move = 1 5.41836e-07 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8258 | 2.8258 | 2.8258 | 0.0 | 96.08 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.04 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 1.37 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.07279 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1464875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464875 -2.7525919 -2.7525919 1.2621144 -0.35330264 0.0050365806 4.1346094 -2.7525919 0 1464900 -2.752599 -2.752599 -0.13633322 -0.21537703 -0.047752505 -0.14587014 -2.752599 0 1465000 -2.7525995 -2.7525995 -0.024177059 -0.032801672 -0.022102898 -0.017626608 -2.7525995 0 1465100 -2.7525995 -2.7525995 0.00044447823 0.0028975225 0.0039350498 -0.0054991377 -2.7525995 0 1465200 -2.7525995 -2.7525995 0.00078792438 0.00074094423 0.00043689945 0.0011859294 -2.7525995 0 1465300 -2.7525995 -2.7525995 -0.00014457508 -0.00028556941 -0.00015870622 1.0550392e-05 -2.7525995 0 1465400 -2.7525995 -2.7525995 -1.5064544e-06 -5.9095005e-06 6.01858e-06 -4.6284426e-06 -2.7525995 0 1465445 -2.7525995 -2.7525995 -2.1566998e-06 -3.1307928e-07 -1.4509333e-06 -4.7060869e-06 -2.7525995 0 Loop time of 1.57342 on 1 procs for 570 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75259193895 -2.75259952913 -2.75259952913 Force two-norm initial, final = 0.00594556 8.06534e-09 Force max component initial, final = 0.00575561 6.55116e-09 Final line search alpha, max atom move = 1 6.55116e-09 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 0.99 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.04 Other | | 0.09518 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1465445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465445 -2.7524866 -2.7524866 0.47171084 -0.12501163 -0.0070571209 1.5472013 -2.7524866 0 1465500 -2.7524876 -2.7524876 0.094124196 0.081887744 0.15206427 0.048420575 -2.7524876 0 1465600 -2.7524877 -2.7524877 -0.051236191 -0.045671723 -0.072072183 -0.035964667 -2.7524877 0 1465700 -2.7524877 -2.7524877 0.0040584468 0.0040559255 0.0030495109 0.0050699039 -2.7524877 0 1465800 -2.7524877 -2.7524877 0.00066221155 -8.2674029e-05 0.0052076068 -0.0031382981 -2.7524877 0 1465900 -2.7524877 -2.7524877 -0.00013039542 -0.0017022327 0.0027385516 -0.0014275051 -2.7524877 0 1466000 -2.7524877 -2.7524877 -0.00015705488 -3.9121402e-05 -0.00028914286 -0.00014290037 -2.7524877 0 1466100 -2.7524877 -2.7524877 0.00012539886 0.00022000402 1.5114584e-05 0.00014107798 -2.7524877 0 1466152 -2.7524877 -2.7524877 1.0024452e-06 5.6611011e-07 1.838998e-06 6.0222739e-07 -2.7524877 0 Loop time of 2.27734 on 1 procs for 707 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75248659612 -2.75248767778 -2.75248767778 Force two-norm initial, final = 0.00222402 3.86962e-08 Force max component initial, final = 0.00215403 7.38808e-09 Final line search alpha, max atom move = 0.5 3.69404e-09 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1239 | 2.1239 | 2.1239 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067423 | 0.067423 | 0.067423 | 0.0 | 2.96 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.08508 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1466152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466152 -2.7525576 -2.7525576 -0.29285572 0.10127687 -0.019569343 -0.96027468 -2.7525576 0 1466200 -2.752558 -2.752558 0.076126496 0.16364574 0.064488033 0.00024572116 -2.752558 0 1466300 -2.752558 -2.752558 0.010388791 -0.0036931288 0.007721084 0.027138418 -2.752558 0 1466400 -2.752558 -2.752558 -0.00083423346 -0.0019632828 0.00032389567 -0.00086331328 -2.752558 0 1466500 -2.752558 -2.752558 -0.00044865072 0.00019962885 -0.0010750764 -0.00047050461 -2.752558 0 1466507 -2.752558 -2.752558 -2.6182199e-07 -4.7818433e-07 1.5780776e-06 -1.8853593e-06 -2.752558 0 Loop time of 1.51472 on 1 procs for 355 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75255760637 -2.75255803085 -2.75255803085 Force two-norm initial, final = 0.00138356 2.20239e-07 Force max component initial, final = 0.00133696 4.72267e-08 Final line search alpha, max atom move = 0.5 2.36133e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4135 | 1.4135 | 1.4135 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041734 | 0.041734 | 0.041734 | 0.0 | 2.76 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.03 Other | | 0.05905 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1466507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466507 -2.7528064 -2.7528064 -1.040492 0.31547184 -0.031689774 -3.405258 -2.7528064 0 1466600 -2.7528118 -2.7528118 0.17906137 0.086467659 0.22771358 0.22300288 -2.7528118 0 1466700 -2.7528118 -2.7528118 0.0026747152 0.0050953652 0.0021798917 0.00074888887 -2.7528118 0 1466800 -2.7528118 -2.7528118 -3.2692564e-05 -0.00017932347 0.0011423109 -0.0010610651 -2.7528118 0 1466867 -2.7528118 -2.7528118 -2.7735682e-06 -4.311839e-07 -3.2341938e-06 -4.6553268e-06 -2.7528118 0 Loop time of 1.06457 on 1 procs for 360 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75280636358 -2.752811802 -2.752811802 Force two-norm initial, final = 0.00489975 1.7531e-07 Force max component initial, final = 0.00474092 3.63104e-08 Final line search alpha, max atom move = 0.5 1.81552e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.05 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.03 Other | | 0.03082 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1466867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466867 -2.7532373 -2.7532373 -1.7795747 0.50755145 -0.042410004 -5.8038654 -2.7532373 0 1466900 -2.7532516 -2.7532516 -0.15748586 -0.38993764 0.099942914 -0.18246287 -2.7532516 0 1467000 -2.7532532 -2.7532532 -0.00034839803 0.1031829 -0.099894088 -0.0043340083 -2.7532532 0 1467100 -2.7532534 -2.7532534 0.0096307572 -0.0069136097 0.013151831 0.02265405 -2.7532534 0 1467200 -2.7532534 -2.7532534 0.0063352929 0.011820924 0.0039024647 0.0032824902 -2.7532534 0 1467300 -2.7532534 -2.7532534 0.0095350381 0.014374922 0.0039264014 0.010303791 -2.7532534 0 1467400 -2.7532534 -2.7532534 0.00070970354 0.0014162157 -0.00056249468 0.0012753896 -2.7532534 0 1467500 -2.7532534 -2.7532534 -8.6995683e-05 -0.00033971856 -4.8364543e-05 0.00012709605 -2.7532534 0 1467573 -2.7532534 -2.7532534 7.9938309e-08 4.320255e-07 -1.2752598e-07 -6.4684588e-08 -2.7532534 0 Loop time of 2.14904 on 1 procs for 706 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75323732752 -2.75325343744 -2.75325343744 Force two-norm initial, final = 0.00834757 9.20055e-08 Force max component initial, final = 0.00807957 1.90236e-08 Final line search alpha, max atom move = 0.5 9.51179e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0339 | 2.0339 | 2.0339 | 0.0 | 94.64 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.05 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 0.91 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.04 Other | | 0.09362 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1467573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467573 -2.7538579 -2.7538579 -2.5174928 0.66695721 -0.050281451 -8.1691541 -2.7538579 0 1467600 -2.7538871 -2.7538871 0.15425672 0.020405133 0.45435023 -0.011985201 -2.7538871 0 1467700 -2.7538902 -2.7538902 0.041451556 0.030109324 0.0093396174 0.084905727 -2.7538902 0 1467800 -2.7538905 -2.7538905 0.0044803885 0.048658281 0.013204784 -0.048421899 -2.7538905 0 1467900 -2.7538905 -2.7538905 0.0048473166 0.02886783 0.0017195719 -0.016045452 -2.7538905 0 1468000 -2.7538905 -2.7538905 -1.9644316e-05 -7.6442281e-05 -0.00019572688 0.00021323621 -2.7538905 0 1468100 -2.7538905 -2.7538905 -0.0077441384 -0.0056462902 -0.0068446098 -0.010741515 -2.7538905 0 1468200 -2.7538905 -2.7538905 0.0001082344 0.00011838014 0.00012671354 7.9609515e-05 -2.7538905 0 1468284 -2.7538905 -2.7538905 -8.0400082e-07 -7.9913591e-06 -6.4835517e-06 1.2062908e-05 -2.7538905 0 Loop time of 2.23209 on 1 procs for 711 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7538579262 -2.75389049606 -2.75389049606 Force two-norm initial, final = 0.0117447 2.40352e-08 Force max component initial, final = 0.0113704 1.67899e-08 Final line search alpha, max atom move = 0.5 8.39496e-09 Iterations, force evaluations = 711 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0648 | 2.0648 | 2.0648 | 0.0 | 92.51 Neigh | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.05 Comm | 0.075947 | 0.075947 | 0.075947 | 0.0 | 3.40 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.03 Other | | 0.08922 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1468284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468284 -2.7546783 -2.7546783 -3.2600974 0.78157869 -0.053009144 -10.508862 -2.7546783 0 1468300 -2.7547261 -2.7547261 -0.070609864 0.052070587 -0.19685422 -0.067045955 -2.7547261 0 1468400 -2.7547333 -2.7547333 -0.0079370887 -0.035461113 0.024007999 -0.012358151 -2.7547333 0 1468500 -2.7547333 -2.7547333 -0.00084715747 0.00028995843 -0.0038103686 0.00097893775 -2.7547333 0 1468600 -2.7547333 -2.7547333 0.00019238905 0.00066939372 0.00022991394 -0.00032214051 -2.7547333 0 1468700 -2.7547333 -2.7547333 0.00025398203 8.659401e-05 0.00042601992 0.00024933215 -2.7547333 0 1468708 -2.7547333 -2.7547333 0.00026655675 0.00015211598 0.00021015695 0.00043739731 -2.7547333 0 Loop time of 1.79282 on 1 procs for 424 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75467830596 -2.75473334747 -2.75473334747 Force two-norm initial, final = 0.0151017 7.1277e-07 Force max component initial, final = 0.0146235 6.08654e-07 Final line search alpha, max atom move = 1 6.08654e-07 Iterations, force evaluations = 424 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6968 | 1.6968 | 1.6968 | 0.0 | 94.64 Neigh | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.07 Comm | 0.011581 | 0.011581 | 0.011581 | 0.0 | 0.65 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.02 Other | | 0.08273 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1468708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468708 -2.7557108 -2.7557108 -4.0103572 0.83683571 -0.046528975 -12.821378 -2.7557108 0 1468800 -2.7557928 -2.7557928 0.88277261 0.8368194 0.96172387 0.84977455 -2.7557928 0 1468900 -2.7557944 -2.7557944 0.094578527 0.042356752 0.066563035 0.17481579 -2.7557944 0 1469000 -2.7557945 -2.7557945 0.0073950301 0.010879849 -0.014123358 0.025428599 -2.7557945 0 1469100 -2.7557945 -2.7557945 0.0098494535 0.013252742 0.014435949 0.0018596692 -2.7557945 0 1469200 -2.7557945 -2.7557945 -0.00072464339 -0.0029835798 -0.00015116184 0.00096081143 -2.7557945 0 1469300 -2.7557945 -2.7557945 0.004098346 0.0073874783 0.015666362 -0.010758802 -2.7557945 0 1469400 -2.7557945 -2.7557945 -0.00053188245 -0.00067767584 -0.0013685274 0.00045055586 -2.7557945 0 1469500 -2.7557945 -2.7557945 -0.00036672803 -0.0017255914 -9.6969026e-05 0.00072237634 -2.7557945 0 1469600 -2.7557945 -2.7557945 3.5955943e-05 -4.5761208e-05 6.2449351e-05 9.1179685e-05 -2.7557945 0 1469655 -2.7557945 -2.7557945 8.8826697e-06 1.249903e-05 7.1417503e-06 7.0072293e-06 -2.7557945 0 Loop time of 2.40438 on 1 procs for 947 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7557107582 -2.75579449848 -2.75579449848 Force two-norm initial, final = 0.0184162 2.5489e-08 Force max component initial, final = 0.017836 1.73804e-08 Final line search alpha, max atom move = 1 1.73804e-08 Iterations, force evaluations = 947 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2923 | 2.2923 | 2.2923 | 0.0 | 95.34 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.03 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 1.09 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.04 Other | | 0.08385 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1469655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469655 -2.7569794 -2.7569794 -4.0750289 1.7682436 0.058730166 -14.05206 -2.7569794 0 1469700 -2.7570844 -2.7570844 -0.83354173 -0.23655349 -2.9433451 0.67927338 -2.7570844 0 1469800 -2.7570907 -2.7570907 0.049988769 0.23909425 -0.13838162 0.049253676 -2.7570907 0 1469900 -2.7570908 -2.7570908 0.0051027275 -0.02850413 0.012268543 0.031543769 -2.7570908 0 1470000 -2.7570908 -2.7570908 0.0014649005 -0.0012684204 0.0073726662 -0.0017095442 -2.7570908 0 1470100 -2.7570908 -2.7570908 -0.0029798746 -0.0031695604 -0.0047397446 -0.0010303188 -2.7570908 0 1470200 -2.7570908 -2.7570908 -3.3620724e-05 -3.9027526e-05 -3.4035743e-05 -2.7798903e-05 -2.7570908 0 1470300 -2.7570908 -2.7570908 -1.4748431e-06 -1.7740196e-06 -5.379219e-07 -2.1125877e-06 -2.7570908 0 1470359 -2.7570908 -2.7570908 -6.8815211e-09 1.0526915e-08 -6.921316e-09 -2.4250163e-08 -2.7570908 0 Loop time of 2.3656 on 1 procs for 704 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75697942681 -2.75709082599 -2.75709082599 Force two-norm initial, final = 0.0203627 1.8346e-10 Force max component initial, final = 0.0195407 3.90586e-11 Final line search alpha, max atom move = 0.5 1.95293e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1972 | 2.1972 | 2.1972 | 0.0 | 92.88 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.03 Comm | 0.071922 | 0.071922 | 0.071922 | 0.0 | 3.04 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.03 Other | | 0.09472 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1470359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470359 -2.7584891 -2.7584891 -5.1905282 1.1465128 0.055372895 -16.77347 -2.7584891 0 1470400 -2.7586327 -2.7586327 -0.53111644 -1.5597863 -0.9785811 0.94501809 -2.7586327 0 1470500 -2.7586434 -2.7586434 0.15289387 0.2783408 0.44362531 -0.26328451 -2.7586434 0 1470600 -2.7586436 -2.7586436 -0.027493952 -0.028156468 -0.048741548 -0.0055838408 -2.7586436 0 1470700 -2.7586436 -2.7586436 0.0035886537 0.0031125827 0.0048784959 0.0027748824 -2.7586436 0 1470800 -2.7586436 -2.7586436 0.0018829596 0.0029743965 0.0002229314 0.002451551 -2.7586436 0 1470900 -2.7586436 -2.7586436 0.00011879566 -0.00043034691 0.00036088346 0.00042585045 -2.7586436 0 1471000 -2.7586436 -2.7586436 -0.00014033542 0.00010948636 -0.00062482238 9.4329772e-05 -2.7586436 0 1471064 -2.7586436 -2.7586436 -2.5649461e-06 1.0396436e-05 -2.6433881e-05 8.3426067e-06 -2.7586436 0 Loop time of 2.01203 on 1 procs for 705 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75848911293 -2.75864359137 -2.75864359137 Force two-norm initial, final = 0.0241364 4.92966e-08 Force max component initial, final = 0.0233153 3.67279e-08 Final line search alpha, max atom move = 0.5 1.8364e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9149 | 1.9149 | 1.9149 | 0.0 | 95.17 Neigh | 0.0015879 | 0.0015879 | 0.0015879 | 0.0 | 0.08 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 0.94 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.04 Other | | 0.07575 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471064 -2.7602396 -2.7602396 -6.2574247 0.3932403 0.10429254 -19.269807 -2.7602396 0 1471100 -2.760434 -2.760434 0.49594243 0.18282206 0.13177062 1.1732346 -2.760434 0 1471200 -2.7604429 -2.7604429 0.27430803 0.57650685 0.55811772 -0.31170047 -2.7604429 0 1471300 -2.7604452 -2.7604452 0.087566749 -0.061858306 0.10550694 0.21905161 -2.7604452 0 1471400 -2.7604462 -2.7604462 0.076257036 -0.020024759 0.074212247 0.17458362 -2.7604462 0 1471500 -2.7604465 -2.7604465 0.025848 0.0076621263 0.034704671 0.035177202 -2.7604465 0 1471600 -2.7604465 -2.7604465 -0.0022925648 -0.004805821 -0.0047900027 0.0027181294 -2.7604465 0 1471695 -2.7604465 -2.7604465 0.00068694078 0.00088573662 0.00083549852 0.0003395872 -2.7604465 0 Loop time of 2.19409 on 1 procs for 631 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7602395882 -2.76044652627 -2.76044652627 Force two-norm initial, final = 0.0276435 1.79197e-06 Force max component initial, final = 0.0267723 1.22979e-06 Final line search alpha, max atom move = 1 1.22979e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1192 | 2.1192 | 2.1192 | 0.0 | 96.59 Neigh | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 0.12 Comm | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.79 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.03 Other | | 0.05394 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471695 -2.7622721 -2.7622721 -7.3371648 -0.65169041 0.27722008 -21.637024 -2.7622721 0 1471700 -2.7624421 -2.7624421 -0.38670308 0.59925273 0.24752312 -2.0068851 -2.7624421 0 1471800 -2.7625267 -2.7625267 -0.59184174 -1.4028741 -0.61527133 0.24262025 -2.7625267 0 1471900 -2.7625286 -2.7625286 -0.031215658 0.045018071 -0.084332619 -0.054332424 -2.7625286 0 1472000 -2.7625287 -2.7625287 -0.029199852 -0.064497325 0.014131692 -0.037233922 -2.7625287 0 1472100 -2.7625288 -2.7625288 -0.0074527007 -0.013796106 -0.010595112 0.0020331154 -2.7625288 0 1472200 -2.7625288 -2.7625288 0.00048463467 0.0008316802 0.00081124619 -0.0001890224 -2.7625288 0 1472300 -2.7625288 -2.7625288 -7.978212e-05 -0.00011662956 -0.00015937492 3.6658129e-05 -2.7625288 0 1472305 -2.7625288 -2.7625288 0.00022266777 0.00026940404 0.00023869483 0.00015990445 -2.7625288 0 Loop time of 1.41212 on 1 procs for 610 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 = -2.76227211787 -2.76252878976 -2.76252878976 Force two-norm initial, final = 0.0310209 5.47416e-07 Force max component initial, final = 0.0300436 3.7381e-07 Final line search alpha, max atom move = 1 3.7381e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3397 | 1.3397 | 1.3397 | 0.0 | 94.87 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 1.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.04 Other | | 0.05399 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472305 -2.7645521 -2.7645521 -7.3896643 -0.42029142 0.59003247 -22.338734 -2.7645521 0 1472400 -2.7648344 -2.7648344 0.35516504 0.054226872 -0.13475611 1.1460244 -2.7648344 0 1472500 -2.7648361 -2.7648361 0.064145716 0.17427699 0.15705023 -0.13889008 -2.7648361 0 1472600 -2.7648363 -2.7648363 -0.024854133 -0.016641652 -0.025504642 -0.032416104 -2.7648363 0 1472700 -2.7648363 -2.7648363 -0.033434057 -0.0094834794 -0.051689982 -0.039128708 -2.7648363 0 1472800 -2.7648364 -2.7648364 0.00039375644 -0.011567051 0.011099543 0.0016487777 -2.7648364 0 1472900 -2.7648364 -2.7648364 0.0069228626 0.010362564 0.0028500427 0.0075559806 -2.7648364 0 1473000 -2.7648364 -2.7648364 3.4807167e-05 6.7839869e-05 -5.2766963e-06 4.1858329e-05 -2.7648364 0 1473009 -2.7648364 -2.7648364 -2.8165146e-06 1.4877964e-05 -2.3299093e-05 -2.8415327e-08 -2.7648364 0 Loop time of 2.42111 on 1 procs for 704 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76455210078 -2.7648363525 -2.7648363525 Force two-norm initial, final = 0.0320759 5.49784e-08 Force max component initial, final = 0.030998 3.23122e-08 Final line search alpha, max atom move = 0.5 1.61561e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3075 | 2.3075 | 2.3075 | 0.0 | 95.31 Neigh | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 0.12 Comm | 0.035315 | 0.035315 | 0.035315 | 0.0 | 1.46 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.03 Other | | 0.0744 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1473009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473009 -2.7669513 -2.7669513 -7.802281 -1.6740864 0.93536483 -22.668121 -2.7669513 0 1473100 -2.7672486 -2.7672486 -0.13477151 -1.4379051 -0.97622149 2.0098121 -2.7672486 0 1473200 -2.7672503 -2.7672503 5.416434e-05 0.19730558 -0.083461853 -0.11368123 -2.7672503 0 1473300 -2.7672504 -2.7672504 -0.017549691 -0.02684843 -0.014925791 -0.010874851 -2.7672504 0 1473400 -2.7672504 -2.7672504 -5.9882452e-06 -2.4299636e-05 1.4311265e-05 -7.9763646e-06 -2.7672504 0 1473436 -2.7672504 -2.7672504 8.1862352e-05 3.3405757e-05 0.00014661485 6.556645e-05 -2.7672504 0 Loop time of 1.89862 on 1 procs for 427 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76695130474 -2.76725039672 -2.76725039672 Force two-norm initial, final = 0.0326599 2.40191e-07 Force max component initial, final = 0.0314355 2.03199e-07 Final line search alpha, max atom move = 0.5 1.01599e-07 Iterations, force evaluations = 427 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7748 | 1.7748 | 1.7748 | 0.0 | 93.48 Neigh | 0.003371 | 0.003371 | 0.003371 | 0.0 | 0.18 Comm | 0.01252 | 0.01252 | 0.01252 | 0.0 | 0.66 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.03 Other | | 0.1074 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1473436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473436 -2.7693233 -2.7693233 -7.5546476 -2.7466389 1.5994781 -21.516782 -2.7693233 0 1473500 -2.7695832 -2.7695832 0.88980436 1.125571 0.9341238 0.60971829 -2.7695832 0 1473600 -2.7695956 -2.7695956 0.24718123 0.12221066 0.22395109 0.39538193 -2.7695956 0 1473700 -2.7695967 -2.7695967 0.10014149 0.09362929 0.072869617 0.13392558 -2.7695967 0 1473800 -2.7695969 -2.7695969 -0.012680066 -0.0045519425 -0.011180537 -0.02230772 -2.7695969 0 1473900 -2.769597 -2.769597 0.0079558976 0.0050588945 0.0098795345 0.0089292637 -2.769597 0 1474000 -2.769597 -2.769597 -0.00088887168 -0.0023698834 -0.00010130327 -0.00019542833 -2.769597 0 1474100 -2.769597 -2.769597 -3.9595664e-06 -3.6255232e-05 7.3304785e-05 -4.8928252e-05 -2.769597 0 1474140 -2.769597 -2.769597 -1.9158415e-07 -3.7449876e-06 2.7550144e-06 4.1522075e-07 -2.769597 0 Loop time of 2.1002 on 1 procs for 704 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76932325366 -2.76959697298 -2.76959697298 Force two-norm initial, final = 0.0312305 7.4924e-09 Force max component initial, final = 0.0298202 5.18679e-09 Final line search alpha, max atom move = 0.5 2.59339e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0099 | 2.0099 | 2.0099 | 0.0 | 95.70 Neigh | 0.0031548 | 0.0031548 | 0.0031548 | 0.0 | 0.15 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 0.97 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.06575 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 1474140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474140 -2.7714262 -2.7714262 -6.5980228 -3.9219697 2.5414617 -18.41356 -2.7714262 0 1474200 -2.771631 -2.771631 0.62475815 0.49920842 1.0664681 0.30859789 -2.771631 0 1474300 -2.7716389 -2.7716389 0.16722549 -0.050534557 0.12164039 0.43057062 -2.7716389 0 1474400 -2.7716393 -2.7716393 0.11642067 0.10774649 0.034507858 0.20700767 -2.7716393 0 1474500 -2.7716394 -2.7716394 0.0063809345 0.020787596 0.0087496644 -0.010394457 -2.7716394 0 1474600 -2.7716394 -2.7716394 -0.0018629606 0.0025835294 -0.010168435 0.0019960234 -2.7716394 0 1474700 -2.7716394 -2.7716394 0.0031275611 -0.0037581035 0.012985685 0.0001551016 -2.7716394 0 1474800 -2.7716394 -2.7716394 -1.8520421e-05 2.168367e-05 -6.7338036e-05 -9.9068952e-06 -2.7716394 0 1474846 -2.7716394 -2.7716394 -8.8597353e-09 1.2733192e-07 -7.7442827e-09 -1.4616685e-07 -2.7716394 0 Loop time of 3.25288 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77142616887 -2.77163939666 -2.77163939666 Force two-norm initial, final = 0.0272575 2.53956e-08 Force max component initial, final = 0.0255048 5.6521e-09 Final line search alpha, max atom move = 0.5 2.82605e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.065 | 3.065 | 3.065 | 0.0 | 94.22 Neigh | 0.003993 | 0.003993 | 0.003993 | 0.0 | 0.12 Comm | 0.063006 | 0.063006 | 0.063006 | 0.0 | 1.94 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.03 Other | | 0.1199 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 1474846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474846 -2.7729937 -2.7729937 -5.0145353 -5.1402571 3.3816465 -13.284995 -2.7729937 0 1474900 -2.7730913 -2.7730913 -0.013229171 -0.53262676 0.21865301 0.27428624 -2.7730913 0 1475000 -2.7730973 -2.7730973 0.092212167 0.26606689 0.065448136 -0.05487853 -2.7730973 0 1475100 -2.7730976 -2.7730976 -0.011848701 -0.034424245 -0.015385562 0.014263705 -2.7730976 0 1475200 -2.7730976 -2.7730976 0.0083055192 -0.0068451326 0.026641399 0.005120291 -2.7730976 0 1475300 -2.7730976 -2.7730976 -0.003097455 0.005408619 -0.022117993 0.007417009 -2.7730976 0 1475400 -2.7730976 -2.7730976 9.9908911e-05 -0.00010570762 0.00043562871 -3.0194356e-05 -2.7730976 0 1475500 -2.7730976 -2.7730976 -3.5242142e-05 -1.3313245e-05 -4.318698e-05 -4.9226201e-05 -2.7730976 0 1475550 -2.7730976 -2.7730976 4.5422386e-06 7.0433055e-06 6.8082992e-06 -2.2488892e-07 -2.7730976 0 Loop time of 2.42522 on 1 procs for 704 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.772993729 -2.77309763052 -2.77309763052 Force two-norm initial, final = 0.0209274 2.08882e-08 Force max component initial, final = 0.0183919 9.74865e-09 Final line search alpha, max atom move = 0.5 4.87433e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3041 | 2.3041 | 2.3041 | 0.0 | 95.01 Neigh | 0.01909 | 0.01909 | 0.01909 | 0.0 | 0.79 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 0.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.03 Other | | 0.08069 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1475550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475550 -2.7737614 -2.7737614 -2.5409605 -5.7861511 4.5734213 -6.4101519 -2.7737614 0 1475600 -2.7737859 -2.7737859 0.033552822 0.34118681 -0.0088907227 -0.23163762 -2.7737859 0 1475700 -2.7737864 -2.7737864 -0.00068879974 0.00027143312 -0.0051879707 0.0028501384 -2.7737864 0 1475800 -2.7737864 -2.7737864 -0.00019999367 -0.00030198248 -2.6494176e-05 -0.00027150434 -2.7737864 0 1475900 -2.7737864 -2.7737864 -6.7410295e-06 1.1953877e-05 -1.8133061e-05 -1.4043904e-05 -2.7737864 0 1475905 -2.7737864 -2.7737864 -1.856109e-08 -4.0214373e-08 -6.4006807e-07 6.2459917e-07 -2.7737864 0 Loop time of 1.27471 on 1 procs for 355 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77376144843 -2.7737864255 -2.7737864255 Force two-norm initial, final = 0.0137602 2.1797e-08 Force max component initial, final = 0.00887139 4.55257e-09 Final line search alpha, max atom move = 0.5 2.27628e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 96.57 Neigh | 0.0021586 | 0.0021586 | 0.0021586 | 0.0 | 0.17 Comm | 0.0099142 | 0.0099142 | 0.0099142 | 0.0 | 0.78 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.03 Other | | 0.03119 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19720 ave 19720 max 19720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19720 Ave neighs/atom = 170 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475905 -2.7737241 -2.7737241 0.21962146 -5.7434599 5.806416 0.59590826 -2.7737241 0 1476000 -2.7737264 -2.7737264 0.0033609985 0.0023021961 0.0022497164 0.005531083 -2.7737264 0 1476100 -2.7737264 -2.7737264 0.0003689195 0.00058992452 0.00012529182 0.00039154214 -2.7737264 0 1476167 -2.7737264 -2.7737264 3.4087164e-06 -7.9647527e-06 1.7776126e-05 4.1477559e-07 -2.7737264 0 Loop time of 1.09709 on 1 procs for 262 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77372411084 -2.77372644339 -2.77372644339 Force two-norm initial, final = 0.0113337 2.97442e-08 Force max component initial, final = 0.00803458 2.45913e-08 Final line search alpha, max atom move = 0.5 1.22957e-08 Iterations, force evaluations = 262 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022617 | 0.022617 | 0.022617 | 0.0 | 2.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.03 Other | | 0.05537 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1476167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476167 -2.7738555 -2.7738555 -0.45644887 -0.082046252 -0.065025285 -1.2222751 -2.7738555 0 1476200 -2.7738562 -2.7738562 0.23681368 0.30797277 0.24445118 0.15801709 -2.7738562 0 1476300 -2.7738563 -2.7738563 0.047569789 0.074018591 0.053588324 0.01510245 -2.7738563 0 1476400 -2.7738563 -2.7738563 0.0086637581 0.017248357 0.012120775 -0.0033778575 -2.7738563 0 1476500 -2.7738564 -2.7738564 0.0015139693 0.0040707591 0.0034240197 -0.0029528708 -2.7738564 0 1476600 -2.7738564 -2.7738564 0.00092808282 -0.0018482827 0.001917539 0.0027149922 -2.7738564 0 1476700 -2.7738564 -2.7738564 7.4293911e-05 0.00014738514 -3.0511663e-05 0.00010600826 -2.7738564 0 1476739 -2.7738564 -2.7738564 -4.0960529e-05 -3.4091409e-06 6.3193926e-05 -0.00018266637 -2.7738564 0 Loop time of 2.5202 on 1 procs for 572 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7738555225 -2.77385635088 -2.77385635088 Force two-norm initial, final = 0.00176592 2.67883e-07 Force max component initial, final = 0.00169134 2.52769e-07 Final line search alpha, max atom move = 1 2.52769e-07 Iterations, force evaluations = 572 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3978 | 2.3978 | 2.3978 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 1.11 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.015944 | 0.015944 | 0.015944 | 0.0 | 0.63 Other | | 0.07842 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476739 -2.7732494 -2.7732494 2.3502021 -4.9228539 6.1880831 5.785377 -2.7732494 0 1476800 -2.7732683 -2.7732683 -0.4006355 -0.35887119 -0.37605009 -0.46698522 -2.7732683 0 1476900 -2.7732688 -2.7732688 0.00078776148 0.0080376163 0.005284069 -0.010958401 -2.7732688 0 1477000 -2.7732688 -2.7732688 0.0049641507 0.0013477095 0.0044136152 0.0091311276 -2.7732688 0 1477100 -2.7732688 -2.7732688 0.00071563641 -0.00035157035 0.00087834476 0.0016201348 -2.7732688 0 1477200 -2.7732688 -2.7732688 6.7692054e-05 0.0001742494 -0.00011729177 0.00014611853 -2.7732688 0 1477300 -2.7732688 -2.7732688 1.166579e-07 2.0549922e-07 1.9429677e-07 -4.9822286e-08 -2.7732688 0 1477400 -2.7732688 -2.7732688 1.2023713e-08 -3.6022477e-09 3.5638425e-08 4.0349599e-09 -2.7732688 0 1477495 -2.7732688 -2.7732688 -6.1146792e-12 1.4234652e-11 -6.374453e-11 3.116584e-11 -2.7732688 0 Loop time of 3.28512 on 1 procs for 756 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7732494137 -2.77326879194 -2.77326879194 Force two-norm initial, final = 0.0137521 1.18529e-13 Force max component initial, final = 0.00856259 8.81972e-14 Final line search alpha, max atom move = 1 8.81972e-14 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0949 | 3.0949 | 3.0949 | 0.0 | 94.21 Neigh | 0.013365 | 0.013365 | 0.013365 | 0.0 | 0.41 Comm | 0.053944 | 0.053944 | 0.053944 | 0.0 | 1.64 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.03 Other | | 0.1218 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1477495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477495 -2.7723328 -2.7723328 3.3647394 -4.6533729 5.9092597 8.8383314 -2.7723328 0 1477500 -2.7723578 -2.7723578 -3.1348875 -6.5358802 5.4069849 -8.2757672 -2.7723578 0 1477600 -2.7723738 -2.7723738 -0.11754264 0.019903103 -0.58391676 0.21138573 -2.7723738 0 1477700 -2.7723741 -2.7723741 0.019664581 0.037153535 -0.017952937 0.039793147 -2.7723741 0 1477800 -2.7723741 -2.7723741 0.0026084226 -0.0015061319 0.00045273631 0.0088786634 -2.7723741 0 1477900 -2.7723741 -2.7723741 -0.00211538 -0.0019322584 -0.0032633292 -0.0011505522 -2.7723741 0 1478000 -2.7723741 -2.7723741 0.00074286836 0.0015369502 -9.1475231e-05 0.00078313007 -2.7723741 0 1478059 -2.7723741 -2.7723741 -7.3239037e-05 -5.9436465e-05 -0.00011548824 -4.4792408e-05 -2.7723741 0 Loop time of 1.61452 on 1 procs for 564 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77233277375 -2.77237412137 -2.77237412137 Force two-norm initial, final = 0.0164391 1.92632e-07 Force max component initial, final = 0.0122315 1.5983e-07 Final line search alpha, max atom move = 1 1.5983e-07 Iterations, force evaluations = 564 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5299 | 1.5299 | 1.5299 | 0.0 | 94.76 Neigh | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.10 Comm | 0.015751 | 0.015751 | 0.015751 | 0.0 | 0.98 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.04 Other | | 0.06641 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478059 -2.7713417 -2.7713417 3.7280617 -3.7897352 5.2008587 9.7730616 -2.7713417 0 1478100 -2.7713863 -2.7713863 -0.51597994 -0.88674785 -0.524813 -0.13637898 -2.7713863 0 1478200 -2.7713902 -2.7713902 0.088222142 -0.11739603 0.52788328 -0.14582082 -2.7713902 0 1478300 -2.7713905 -2.7713905 -0.017755658 0.026524904 -0.0276938 -0.052098078 -2.7713905 0 1478400 -2.7713905 -2.7713905 -0.012921418 -0.022790412 -0.010137571 -0.0058362709 -2.7713905 0 1478500 -2.7713905 -2.7713905 -8.4671671e-05 0.00054748514 -0.0002581287 -0.00054337145 -2.7713905 0 1478600 -2.7713905 -2.7713905 -2.108585e-05 8.5488702e-07 -4.1394679e-06 -5.997297e-05 -2.7713905 0 1478700 -2.7713905 -2.7713905 -2.4437895e-07 -3.7566842e-07 -1.0345477e-07 -2.5401366e-07 -2.7713905 0 1478770 -2.7713905 -2.7713905 7.7500479e-11 -2.2629623e-09 -9.3209874e-10 3.4275625e-09 -2.7713905 0 Loop time of 2.31549 on 1 procs for 711 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77134167735 -2.77139054488 -2.77139054488 Force two-norm initial, final = 0.016648 3.04752e-11 Force max component initial, final = 0.0135277 5.48028e-12 Final line search alpha, max atom move = 0.5 2.74014e-12 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2037 | 2.2037 | 2.2037 | 0.0 | 95.17 Neigh | 0.0019808 | 0.0019808 | 0.0019808 | 0.0 | 0.09 Comm | 0.019546 | 0.019546 | 0.019546 | 0.0 | 0.84 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.04 Other | | 0.08935 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478770 -2.7704296 -2.7704296 3.4834496 -2.93296 4.2594541 9.1238547 -2.7704296 0 1478800 -2.7704677 -2.7704677 -0.85297522 -0.10107042 -1.2943073 -1.163548 -2.7704677 0 1478900 -2.7704714 -2.7704714 -0.011356103 0.1139284 -0.074572905 -0.073423802 -2.7704714 0 1479000 -2.7704715 -2.7704715 -0.0075835246 0.01789899 -0.057708259 0.017058695 -2.7704715 0 1479100 -2.7704715 -2.7704715 -0.010169943 -0.0082712784 -0.020794273 -0.0014442793 -2.7704715 0 1479200 -2.7704715 -2.7704715 0.0034045619 0.0082657324 0.0015342963 0.00041365708 -2.7704715 0 1479300 -2.7704715 -2.7704715 4.5666419e-05 0.0001480436 4.9387799e-05 -6.0432146e-05 -2.7704715 0 1479363 -2.7704715 -2.7704715 -1.3215607e-05 -1.0469307e-05 -3.7860682e-05 8.6831683e-06 -2.7704715 0 Loop time of 1.97583 on 1 procs for 593 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77042957156 -2.77047154948 -2.77047154948 Force two-norm initial, final = 0.0149512 5.58259e-08 Force max component initial, final = 0.0126319 5.24251e-08 Final line search alpha, max atom move = 1 5.24251e-08 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8803 | 1.8803 | 1.8803 | 0.0 | 95.17 Neigh | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.09 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 0.85 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.03 Other | | 0.07619 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479363 -2.7696819 -2.7696819 3.040738 -2.1251318 3.2285922 8.0187538 -2.7696819 0 1479400 -2.7697129 -2.7697129 -0.084474763 -0.12798527 -0.048036906 -0.077402116 -2.7697129 0 1479500 -2.7697143 -2.7697143 -0.054532463 -0.0059368645 -0.085448545 -0.07221198 -2.7697143 0 1479600 -2.7697145 -2.7697145 -0.057252102 -0.1054429 0.024891181 -0.091204592 -2.7697145 0 1479700 -2.7697145 -2.7697145 -0.016052689 0.0052589556 -0.038535143 -0.014881878 -2.7697145 0 1479800 -2.7697145 -2.7697145 -0.0023437507 -0.0062105665 0.0011644692 -0.001985155 -2.7697145 0 1479900 -2.7697145 -2.7697145 0.0016133197 0.00046834291 0.0028114705 0.0015601458 -2.7697145 0 1479921 -2.7697145 -2.7697145 -0.00011154449 -0.00027379996 -0.00023542594 0.00017459244 -2.7697145 0 Loop time of 1.92264 on 1 procs for 558 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76968192447 -2.76971449634 -2.76971449634 Force two-norm initial, final = 0.0126642 6.37487e-07 Force max component initial, final = 0.0111042 3.7926e-07 Final line search alpha, max atom move = 1 3.7926e-07 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7918 | 1.7918 | 1.7918 | 0.0 | 93.20 Neigh | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.06 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 0.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.03 Other | | 0.1133 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479921 -2.7691531 -2.7691531 2.0235931 -1.3718144 2.1745741 5.2680197 -2.7691531 0 1480000 -2.7691667 -2.7691667 0.0061506488 0.065096792 0.090108906 -0.13675375 -2.7691667 0 1480100 -2.7691671 -2.7691671 0.01208045 0.037671023 0.023544775 -0.024974448 -2.7691671 0 1480200 -2.7691672 -2.7691672 0.0070755468 0.012467956 0.0093762576 -0.00061757329 -2.7691672 0 1480300 -2.7691672 -2.7691672 0.00010203355 -0.004514237 0.0031050049 0.0017153328 -2.7691672 0 1480400 -2.7691672 -2.7691672 0.00087973699 0.002828852 0.004821287 -0.005010928 -2.7691672 0 1480500 -2.7691672 -2.7691672 0.0022556873 0.0017318647 0.0023173888 0.0027178084 -2.7691672 0 1480600 -2.7691672 -2.7691672 -1.3523138e-05 -0.00048778765 -0.00032654552 0.00077376375 -2.7691672 0 1480700 -2.7691672 -2.7691672 0.00015013716 8.6956921e-05 0.00018878452 0.00017467003 -2.7691672 0 1480728 -2.7691672 -2.7691672 -4.2806168e-06 -1.5567719e-05 -2.1036598e-06 4.8295282e-06 -2.7691672 0 Loop time of 3.3906 on 1 procs for 807 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76915311154 -2.76916715721 -2.76916715721 Force two-norm initial, final = 0.00836881 4.02817e-08 Force max component initial, final = 0.00729657 2.1566e-08 Final line search alpha, max atom move = 1 2.1566e-08 Iterations, force evaluations = 807 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2339 | 3.2339 | 3.2339 | 0.0 | 95.38 Neigh | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.03 Comm | 0.02273 | 0.02273 | 0.02273 | 0.0 | 0.67 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.03 Other | | 0.1318 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1480728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480728 -2.7688626 -2.7688626 0.73280432 -1.2529559 0.74371669 2.7076522 -2.7688626 0 1480800 -2.7688662 -2.7688662 -0.08565268 -0.18416537 -0.019811556 -0.052981113 -2.7688662 0 1480900 -2.7688663 -2.7688663 -0.0087651348 -0.026721173 0.0060823626 -0.005656594 -2.7688663 0 1481000 -2.7688663 -2.7688663 0.00038012369 -0.0065291357 0.0079221535 -0.0002526467 -2.7688663 0 1481100 -2.7688663 -2.7688663 -0.0070137143 -0.0093166148 -0.0067985193 -0.0049260087 -2.7688663 0 1481200 -2.7688663 -2.7688663 0.00056862794 0.00045361959 0.00063333606 0.00061892817 -2.7688663 0 1481300 -2.7688663 -2.7688663 -9.8077794e-06 -1.2027068e-05 -1.1863126e-05 -5.5331443e-06 -2.7688663 0 1481400 -2.7688663 -2.7688663 1.9896009e-05 2.0739269e-05 1.8935197e-05 2.001356e-05 -2.7688663 0 1481500 -2.7688663 -2.7688663 7.5306352e-08 -7.5865594e-07 -5.3773791e-08 1.0383488e-06 -2.7688663 0 1481534 -2.7688663 -2.7688663 6.6153591e-08 1.651426e-07 1.5159823e-07 -1.1828005e-07 -2.7688663 0 Loop time of 2.90681 on 1 procs for 806 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76886257126 -2.76886630011 -2.76886630011 Force two-norm initial, final = 0.00438237 3.62092e-10 Force max component initial, final = 0.00375077 2.28783e-10 Final line search alpha, max atom move = 1 2.28783e-10 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7215 | 2.7215 | 2.7215 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036953 | 0.036953 | 0.036953 | 0.0 | 1.27 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.03 Other | | 0.1473 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481534 -2.7688125 -2.7688125 0.14129799 -0.050988545 0.14852055 0.32636197 -2.7688125 0 1481600 -2.7688125 -2.7688125 -0.0076210661 0.015616495 -0.033103297 -0.0053763964 -2.7688125 0 1481700 -2.7688126 -2.7688126 -0.0031973087 0.0048482569 -0.011975913 -0.0024642698 -2.7688126 0 1481800 -2.7688126 -2.7688126 0.0014745074 0.0020349351 0.0010318577 0.0013567295 -2.7688126 0 1481899 -2.7688126 -2.7688126 1.4244792e-05 -5.6468963e-05 9.8883178e-05 3.201598e-07 -2.7688126 0 Loop time of 1.08514 on 1 procs for 365 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76881250399 -2.76881255098 -2.76881255098 Force two-norm initial, final = 0.000513613 4.06836e-07 Force max component initial, final = 0.000452114 1.36985e-07 Final line search alpha, max atom move = 0.5 6.84927e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 0.92 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.04 Other | | 0.03234 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1481899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481899 -2.7690022 -2.7690022 -0.78571485 0.58385115 -0.80722469 -2.133771 -2.7690022 0 1481900 -2.7690023 -2.7690023 0.42954117 0.76548359 0.31275236 0.21038757 -2.7690023 0 1482000 -2.7690046 -2.7690046 -0.044384704 -0.047386902 -0.025643794 -0.060123415 -2.7690046 0 1482100 -2.7690046 -2.7690046 -0.0056844963 -0.0054868028 -0.0057904174 -0.0057762685 -2.7690046 0 1482200 -2.7690046 -2.7690046 -8.7073372e-05 -0.00014580224 -4.0968477e-05 -7.4449396e-05 -2.7690046 0 1482254 -2.7690046 -2.7690046 -4.7347549e-09 3.3467194e-08 -4.200379e-07 3.7236645e-07 -2.7690046 0 Loop time of 0.986801 on 1 procs for 355 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76900215886 -2.7690046428 -2.7690046428 Force two-norm initial, final = 0.00336869 1.53019e-08 Force max component initial, final = 0.00295597 3.80274e-09 Final line search alpha, max atom move = 0.5 1.90137e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92529 | 0.92529 | 0.92529 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010628 | 0.010628 | 0.010628 | 0.0 | 1.08 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.05 Other | | 0.05034 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1482254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482254 -2.7694365 -2.7694365 -1.317964 1.7469695 -1.3793062 -4.3215551 -2.7694365 0 1482300 -2.7694463 -2.7694463 0.083211568 -0.018101444 0.10535528 0.16238087 -2.7694463 0 1482400 -2.7694468 -2.7694468 -0.014561676 0.0085624455 -0.0008128246 -0.051434649 -2.7694468 0 1482500 -2.7694468 -2.7694468 0.00037063857 0.00047364349 -0.0014501782 0.0020884505 -2.7694468 0 1482600 -2.7694468 -2.7694468 -7.4713246e-07 -1.2472149e-08 1.9148787e-06 -4.1438039e-06 -2.7694468 0 1482609 -2.7694468 -2.7694468 -3.5281665e-09 2.491903e-08 -6.4596894e-08 2.9093365e-08 -2.7694468 0 Loop time of 0.997059 on 1 procs for 355 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7694364754 -2.76944675439 -2.76944675439 Force two-norm initial, final = 0.00694213 4.81554e-09 Force max component initial, final = 0.00598646 1.02799e-09 Final line search alpha, max atom move = 0.5 5.13994e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93917 | 0.93917 | 0.93917 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 2.29 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.04 Other | | 0.03453 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482609 -2.7701092 -2.7701092 -2.4730642 2.272751 -3.1645923 -6.5273512 -2.7701092 0 1482700 -2.7701327 -2.7701327 0.020725291 0.014191967 0.046107425 0.0018764796 -2.7701327 0 1482800 -2.7701328 -2.7701328 0.04378032 0.10489182 0.0063419342 0.020107211 -2.7701328 0 1482900 -2.7701328 -2.7701328 0.0010780719 0.00177586 0.00093948484 0.00051887084 -2.7701328 0 1483000 -2.7701328 -2.7701328 -4.8041643e-05 -0.00096117017 -0.00050685338 0.0013238986 -2.7701328 0 1483100 -2.7701328 -2.7701328 2.620444e-05 5.872517e-05 5.5531247e-05 -3.5643097e-05 -2.7701328 0 1483200 -2.7701328 -2.7701328 -7.5775618e-08 -6.7702508e-08 -7.7753699e-08 -8.1870647e-08 -2.7701328 0 1483300 -2.7701328 -2.7701328 1.040806e-08 -4.2840152e-09 3.088937e-10 3.5199301e-08 -2.7701328 0 1483319 -2.7701328 -2.7701328 -2.3121513e-10 -7.5411872e-10 1.3858615e-09 -1.3253882e-09 -2.7701328 0 Loop time of 1.86393 on 1 procs for 710 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77010919469 -2.77013278179 -2.77013278179 Force two-norm initial, final = 0.0108287 7.04661e-12 Force max component initial, final = 0.00904123 1.91939e-12 Final line search alpha, max atom move = 0.5 9.59695e-13 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7635 | 1.7635 | 1.7635 | 0.0 | 94.61 Neigh | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.04 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 1.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.0772 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483319 -2.7709667 -2.7709667 -3.0735611 2.5158246 -3.6373361 -8.0991719 -2.7709667 0 1483400 -2.7710028 -2.7710028 0.012600131 0.061072409 -0.097054517 0.073782502 -2.7710028 0 1483500 -2.7710035 -2.7710035 0.023749664 0.013033021 0.028628831 0.02958714 -2.7710035 0 1483600 -2.7710035 -2.7710035 0.019759366 0.010170982 0.031491339 0.017615778 -2.7710035 0 1483700 -2.7710035 -2.7710035 0.00051182 -0.00026769269 0.00025613763 0.0015470151 -2.7710035 0 1483800 -2.7710035 -2.7710035 0.00087621875 0.0015496112 0.00073742672 0.00034161833 -2.7710035 0 1483840 -2.7710035 -2.7710035 0.0002122479 0.00038043381 0.00020972357 4.6586302e-05 -2.7710035 0 Loop time of 1.91342 on 1 procs for 521 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77096665535 -2.77100347327 -2.77100347327 Force two-norm initial, final = 0.0131609 9.37824e-07 Force max component initial, final = 0.0112166 5.26702e-07 Final line search alpha, max atom move = 1 5.26702e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8152 | 1.8152 | 1.8152 | 0.0 | 94.87 Neigh | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Comm | 0.015911 | 0.015911 | 0.015911 | 0.0 | 0.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.016344 | 0.016344 | 0.016344 | 0.0 | 0.85 Other | | 0.06498 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483840 -2.7719258 -2.7719258 -3.725027 2.6495875 -4.4757169 -9.3489516 -2.7719258 0 1483900 -2.77197 -2.77197 -0.18096155 -0.76656861 -0.0024659056 0.22614987 -2.77197 0 1484000 -2.7719728 -2.7719728 -0.23949163 -0.21117557 -0.17797994 -0.32931938 -2.7719728 0 1484100 -2.7719732 -2.7719732 -0.043917977 -0.00028363433 -0.04964411 -0.081826187 -2.7719732 0 1484200 -2.7719732 -2.7719732 -0.00020965733 0.0014219209 -0.0023628989 0.00031200596 -2.7719732 0 1484300 -2.7719732 -2.7719732 -0.0010893328 -0.0093124078 0.0028197967 0.0032246127 -2.7719732 0 1484400 -2.7719732 -2.7719732 -0.00078713139 0.00030188381 -0.0042371859 0.0015739079 -2.7719732 0 1484500 -2.7719732 -2.7719732 -0.001734246 -0.0021462525 -0.0022099363 -0.00084654924 -2.7719732 0 1484546 -2.7719732 -2.7719732 -2.0220424e-06 -3.8877828e-07 -1.8657134e-06 -3.8116354e-06 -2.7719732 0 Loop time of 2.722 on 1 procs for 706 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7719257845 -2.77197322425 -2.77197322425 Force two-norm initial, final = 0.0152238 1.64993e-07 Force max component initial, final = 0.0129447 3.96638e-08 Final line search alpha, max atom move = 0.5 1.98319e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5828 | 2.5828 | 2.5828 | 0.0 | 94.89 Neigh | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.07 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 1.48 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.03 Other | | 0.09574 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484546 -2.7728579 -2.7728579 -3.2022664 4.0471047 -5.212667 -8.4412368 -2.7728579 0 1484600 -2.7728987 -2.7728987 0.017718053 0.062897158 0.060688749 -0.070431747 -2.7728987 0 1484700 -2.7728995 -2.7728995 -0.064846909 -0.090863752 -0.0067417155 -0.096935261 -2.7728995 0 1484800 -2.7728995 -2.7728995 -0.01001466 -0.028512358 -0.020237872 0.018706249 -2.7728995 0 1484900 -2.7728995 -2.7728995 -0.0017957027 -0.00090419106 0.0018329402 -0.0063158573 -2.7728995 0 1485000 -2.7728995 -2.7728995 0.0073952482 0.0014691144 0.014460968 0.0062556626 -2.7728995 0 1485100 -2.7728995 -2.7728995 -0.0010785598 -0.0018027861 -0.0011223038 -0.00031058955 -2.7728995 0 1485200 -2.7728995 -2.7728995 5.9608177e-05 0.00011941166 -0.00016386785 0.00022328072 -2.7728995 0 1485253 -2.7728995 -2.7728995 -1.5859931e-07 3.4172128e-07 -3.3233222e-07 -4.8518699e-07 -2.7728995 0 Loop time of 2.6443 on 1 procs for 707 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77285788473 -2.77289948175 -2.77289948175 Force two-norm initial, final = 0.0151986 3.18689e-08 Force max component initial, final = 0.0116851 6.52427e-09 Final line search alpha, max atom move = 0.5 3.26214e-09 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5108 | 2.5108 | 2.5108 | 0.0 | 94.95 Neigh | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.09 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 0.77 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.03 Other | | 0.1098 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485253 -2.7735466 -2.7735466 -2.5086753 4.4075328 -5.7087316 -6.2248272 -2.7735466 0 1485300 -2.7735687 -2.7735687 0.092890855 0.21707961 0.25173965 -0.19014669 -2.7735687 0 1485400 -2.7735699 -2.7735699 0.0056768764 -0.14374376 -0.012376026 0.17315041 -2.7735699 0 1485500 -2.7735701 -2.7735701 -0.025381813 0.048442424 -0.042516879 -0.082070985 -2.7735701 0 1485600 -2.7735701 -2.7735701 0.019045754 -0.0036942904 0.022688876 0.038142676 -2.7735701 0 1485700 -2.7735701 -2.7735701 0.0014762952 0.0017162484 0.0022373311 0.00047530595 -2.7735701 0 1485800 -2.7735701 -2.7735701 0.00066676062 0.001069261 0.002937196 -0.0020061751 -2.7735701 0 1485900 -2.7735701 -2.7735701 1.6355445e-05 3.863821e-05 7.0170436e-06 3.4110825e-06 -2.7735701 0 1485950 -2.7735701 -2.7735701 3.0595184e-05 2.7403867e-06 3.6951702e-05 5.2093462e-05 -2.7735701 0 Loop time of 2.88427 on 1 procs for 697 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77354661799 -2.77357014805 -2.77357014805 Force two-norm initial, final = 0.0134137 8.98539e-08 Force max component initial, final = 0.00861517 7.21e-08 Final line search alpha, max atom move = 1 7.21e-08 Iterations, force evaluations = 697 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7769 | 2.7769 | 2.7769 | 0.0 | 96.28 Neigh | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 0.08 Comm | 0.027619 | 0.027619 | 0.027619 | 0.0 | 0.96 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.03 Other | | 0.07652 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1485950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485950 -2.7737362 -2.7737362 -0.58908234 5.6147072 -5.8245434 -1.5574108 -2.7737362 0 1486000 -2.7737396 -2.7737396 -0.024149904 -0.010713238 0.016908266 -0.078644739 -2.7737396 0 1486100 -2.7737396 -2.7737396 -0.0072921196 -0.017147067 -0.00095668347 -0.0037726086 -2.7737396 0 1486200 -2.7737396 -2.7737396 0.0017240048 -0.0025388967 0.0043180386 0.0033928727 -2.7737396 0 1486300 -2.7737396 -2.7737396 0.00011896927 0.0001649703 7.4248833e-05 0.00011768867 -2.7737396 0 1486309 -2.7737396 -2.7737396 8.4681357e-08 -1.0193685e-06 -8.696288e-08 1.3603754e-06 -2.7737396 0 Loop time of 1.03879 on 1 procs for 359 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77373616609 -2.77373964971 -2.77373964971 Force two-norm initial, final = 0.0114174 3.71038e-08 Force max component initial, final = 0.00805993 6.71049e-09 Final line search alpha, max atom move = 0.5 3.35525e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99681 | 0.99681 | 0.99681 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099022 | 0.0099022 | 0.0099022 | 0.0 | 0.95 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.03 Other | | 0.03164 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486309 -2.7731668 -2.7731668 2.0235654 6.0786302 -5.4229833 5.4150493 -2.7731668 0 1486400 -2.773184 -2.773184 0.041386963 0.081818943 0.20622863 -0.16388668 -2.773184 0 1486500 -2.7731843 -2.7731843 0.053880518 0.049417878 0.035671577 0.076552099 -2.7731843 0 1486600 -2.7731843 -2.7731843 -0.010085482 -0.039115706 -0.019543095 0.028402356 -2.7731843 0 1486700 -2.7731843 -2.7731843 -0.0031328318 -0.0046449136 -0.0037280877 -0.0010254942 -2.7731843 0 1486800 -2.7731843 -2.7731843 -0.002247053 0.0015698983 -0.0041423088 -0.0041687486 -2.7731843 0 1486900 -2.7731843 -2.7731843 0.00024560802 0.0023841191 -0.0033607021 0.001713407 -2.7731843 0 1487000 -2.7731843 -2.7731843 0.00026288805 0.00095566449 -9.0400308e-05 -7.6600038e-05 -2.7731843 0 1487100 -2.7731843 -2.7731843 0.00029218815 0.00025601035 7.7036049e-05 0.00054351806 -2.7731843 0 1487150 -2.7731843 -2.7731843 -6.6187663e-05 -0.0001318031 -0.00015392501 8.716512e-05 -2.7731843 0 Loop time of 2.72073 on 1 procs for 841 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77316682055 -2.77318431526 -2.77318431526 Force two-norm initial, final = 0.0137062 3.1664e-07 Force max component initial, final = 0.00841123 2.13074e-07 Final line search alpha, max atom move = 1 2.13074e-07 Iterations, force evaluations = 841 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5183 | 2.5183 | 2.5183 | 0.0 | 92.56 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.03 Comm | 0.06075 | 0.06075 | 0.06075 | 0.0 | 2.23 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.04 Other | | 0.1398 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487150 -2.7717586 -2.7717586 5.3968241 6.230699 -3.8534499 13.813223 -2.7717586 0 1487200 -2.7718525 -2.7718525 0.24702715 0.25126345 0.24588491 0.24393309 -2.7718525 0 1487300 -2.771855 -2.771855 -0.0072804538 0.12071061 -0.097250796 -0.045301177 -2.771855 0 1487400 -2.771855 -2.771855 -0.00034160763 0.0005775625 -0.001091907 -0.00051047838 -2.771855 0 1487500 -2.771855 -2.771855 -6.9857193e-05 7.5724851e-05 -0.00013322121 -0.00015207522 -2.771855 0 1487505 -2.771855 -2.771855 -1.1066458e-07 8.3157212e-07 -4.7495122e-06 3.5859463e-06 -2.771855 0 Loop time of 0.938601 on 1 procs for 355 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77175860265 -2.77185497223 -2.77185497223 Force two-norm initial, final = 0.0223222 1.31914e-07 Force max component initial, final = 0.0191161 3.05751e-08 Final line search alpha, max atom move = 0.5 1.52876e-08 Iterations, force evaluations = 355 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89053 | 0.89053 | 0.89053 | 0.0 | 94.88 Neigh | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.25 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 1.13 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.03463 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487505 -2.7696847 -2.7696847 7.6983736 5.1812934 -3.4002506 21.314078 -2.7696847 0 1487600 -2.7698926 -2.7698926 -0.44019825 -0.36919252 0.043123982 -0.9945262 -2.7698926 0 1487700 -2.7698983 -2.7698983 -0.27549448 -0.25474883 -0.14870264 -0.42303196 -2.7698983 0 1487800 -2.7698992 -2.7698992 0.016320517 0.19937195 0.066946669 -0.21735707 -2.7698992 0 1487900 -2.7698998 -2.7698998 -0.015651342 -0.008071206 -0.023131068 -0.015751751 -2.7698998 0 1488000 -2.7698998 -2.7698998 0.00024187731 0.00078005706 -0.00061603364 0.00056160851 -2.7698998 0 1488100 -2.7698998 -2.7698998 5.154333e-05 0.00010473555 2.0650861e-05 2.9243577e-05 -2.7698998 0 1488200 -2.7698998 -2.7698998 -2.966448e-05 -3.2316899e-05 -2.1861414e-05 -3.4815128e-05 -2.7698998 0 1488211 -2.7698998 -2.7698998 -6.2852582e-09 -5.2056695e-08 8.496958e-08 -5.176866e-08 -2.7698998 0 Loop time of 2.40936 on 1 procs for 706 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76968474579 -2.76989982972 -2.76989982972 Force two-norm initial, final = 0.0318494 4.95999e-09 Force max component initial, final = 0.0295057 1.38058e-09 Final line search alpha, max atom move = 0.5 6.90291e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2909 | 2.2909 | 2.2909 | 0.0 | 95.08 Neigh | 0.0028336 | 0.0028336 | 0.0028336 | 0.0 | 0.12 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 1.37 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.04 Other | | 0.08163 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1488211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488211 -2.7672854 -2.7672854 9.3639306 3.8704536 -2.2778741 26.499212 -2.7672854 0 1488300 -2.7675965 -2.7675965 -0.081003419 0.47460597 -0.54758608 -0.17003015 -2.7675965 0 1488400 -2.7675972 -2.7675972 -0.023732109 0.0082722581 -0.13705335 0.05758477 -2.7675972 0 1488500 -2.7675972 -2.7675972 0.00073384361 0.0021136525 0.0010823619 -0.00099448353 -2.7675972 0 1488578 -2.7675972 -2.7675972 -9.6958323e-06 2.0338122e-05 -2.3225462e-05 -2.6200158e-05 -2.7675972 0 Loop time of 1.498 on 1 procs for 367 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76728539413 -2.76759719257 -2.76759719257 Force two-norm initial, final = 0.0386167 1.31623e-07 Force max component initial, final = 0.0367008 3.62822e-08 Final line search alpha, max atom move = 0.5 1.81411e-08 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 96.85 Neigh | 0.003377 | 0.003377 | 0.003377 | 0.0 | 0.23 Comm | 0.010472 | 0.010472 | 0.010472 | 0.0 | 0.70 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.03 Other | | 0.03285 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1488578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488578 -2.7648323 -2.7648323 10.705874 2.8599718 -0.62253921 29.880191 -2.7648323 0 1488600 -2.7651718 -2.7651718 5.2297831 2.5989593 8.4341335 4.6562564 -2.7651718 0 1488700 -2.765199 -2.765199 0.12504132 -0.17171028 -0.18652385 0.73335809 -2.765199 0 1488800 -2.7652006 -2.7652006 0.15888363 0.11702803 -0.21161975 0.57124261 -2.7652006 0 1488900 -2.765201 -2.765201 0.012122298 0.033033751 -0.032821487 0.036154632 -2.765201 0 1489000 -2.7652011 -2.7652011 0.014133527 0.0034769778 0.011570847 0.027352758 -2.7652011 0 1489100 -2.7652011 -2.7652011 0.00023487093 -0.00042877807 0.00043131695 0.0007020739 -2.7652011 0 1489178 -2.7652011 -2.7652011 -0.0003945369 -0.00047719109 2.9745218e-05 -0.00073616484 -2.7652011 0 Loop time of 2.79282 on 1 procs for 600 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76483228693 -2.76520114573 -2.76520114573 Force two-norm initial, final = 0.0430637 1.25335e-06 Force max component initial, final = 0.0414064 1.02006e-06 Final line search alpha, max atom move = 1 1.02006e-06 Iterations, force evaluations = 600 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6151 | 2.6151 | 2.6151 | 0.0 | 93.64 Neigh | 0.005007 | 0.005007 | 0.005007 | 0.0 | 0.18 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 0.64 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.024816 | 0.024816 | 0.024816 | 0.0 | 0.89 Other | | 0.1298 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1489178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489178 -2.7625555 -2.7625555 8.6509913 -0.31170494 -1.341144 27.605823 -2.7625555 0 1489200 -2.7628631 -2.7628631 0.12369221 -3.77982 0.28111007 3.8697866 -2.7628631 0 1489300 -2.7628966 -2.7628966 -0.050063892 -0.021302169 0.011872726 -0.14076223 -2.7628966 0 1489400 -2.7628967 -2.7628967 -0.0066935465 -0.032435734 -0.0155435 0.027898595 -2.7628967 0 1489500 -2.7628967 -2.7628967 -0.0068133782 0.024337269 0.0054732129 -0.050250616 -2.7628967 0 1489600 -2.7628967 -2.7628967 0.0032910857 0.0021071259 0.0094085496 -0.0016424184 -2.7628967 0 1489700 -2.7628967 -2.7628967 0.00092775775 -0.00023396696 0.001602491 0.0014147492 -2.7628967 0 1489800 -2.7628967 -2.7628967 -0.0023700869 -0.0013416671 -0.0038422347 -0.001926359 -2.7628967 0 1489876 -2.7628967 -2.7628967 -2.0330779e-06 -3.1201776e-05 -0.00043517319 0.00046027573 -2.7628967 0 Loop time of 2.52599 on 1 procs for 698 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76255549883 -2.76289674952 -2.76289674952 Force two-norm initial, final = 0.0397714 8.84623e-07 Force max component initial, final = 0.0382801 6.38207e-07 Final line search alpha, max atom move = 1 6.38207e-07 Iterations, force evaluations = 698 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3948 | 2.3948 | 2.3948 | 0.0 | 94.81 Neigh | 0.017042 | 0.017042 | 0.017042 | 0.0 | 0.67 Comm | 0.024121 | 0.024121 | 0.024121 | 0.0 | 0.95 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.03 Other | | 0.08906 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489876 -2.7605112 -2.7605112 8.2451462 -0.40663333 -0.93674052 26.078812 -2.7605112 0 1489900 -2.7607796 -2.7607796 0.86173488 1.5027286 0.92710582 0.15537023 -2.7607796 0 1490000 -2.7608014 -2.7608014 0.020265826 0.016907059 0.13273243 -0.088842015 -2.7608014 0 1490100 -2.7608016 -2.7608016 0.046456094 0.065267619 0.048541768 0.025558896 -2.7608016 0 1490200 -2.7608017 -2.7608017 0.0086396512 0.01157249 -0.010270071 0.024616534 -2.7608017 0 1490300 -2.7608017 -2.7608017 -0.010714363 0.018414266 -0.030147159 -0.020410195 -2.7608017 0 1490400 -2.7608017 -2.7608017 -0.00014140774 6.006702e-05 -0.00083805097 0.00035376074 -2.7608017 0 1490500 -2.7608017 -2.7608017 -1.0615518e-06 -4.8489009e-06 -2.3701142e-06 4.0343597e-06 -2.7608017 0 1490530 -2.7608017 -2.7608017 -6.6661803e-06 -1.0726813e-05 -1.1062893e-05 1.7911656e-06 -2.7608017 0 Loop time of 2.28721 on 1 procs for 654 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7605112274 -2.76080171131 -2.76080171131 Force two-norm initial, final = 0.0375379 2.15748e-08 Force max component initial, final = 0.0361856 1.53582e-08 Final line search alpha, max atom move = 1 1.53582e-08 Iterations, force evaluations = 654 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.132 | 2.132 | 2.132 | 0.0 | 93.22 Neigh | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.08 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 1.54 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.03 Other | | 0.1171 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490530 -2.7587125 -2.7587125 8.0026353 -0.42959218 -0.24267433 24.680172 -2.7587125 0 1490600 -2.7589548 -2.7589548 -0.39295288 0.042868205 -0.93562772 -0.28609912 -2.7589548 0 1490700 -2.7589605 -2.7589605 -0.14686925 -0.26748658 -0.17269685 -0.00042431333 -2.7589605 0 1490800 -2.7589615 -2.7589615 0.00079564658 0.068594862 0.015557835 -0.081765757 -2.7589615 0 1490900 -2.7589618 -2.7589618 -0.0006279615 0.015567317 -0.00012106612 -0.017330135 -2.7589618 0 1491000 -2.7589618 -2.7589618 0.0015724671 0.0039275039 0.0069277321 -0.0061378346 -2.7589618 0 1491100 -2.7589618 -2.7589618 0.00050084885 0.00080203285 0.00095135043 -0.00025083673 -2.7589618 0 1491200 -2.7589618 -2.7589618 1.7512113e-06 2.9790647e-06 1.8392245e-06 4.3534473e-07 -2.7589618 0 1491250 -2.7589618 -2.7589618 -2.0532524e-08 1.6003443e-07 -1.014361e-07 -1.201959e-07 -2.7589618 0 Loop time of 2.7493 on 1 procs for 720 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75871248188 -2.75896178753 -2.75896178753 Force two-norm initial, final = 0.0354226 1.54443e-09 Force max component initial, final = 0.0342644 3.3717e-10 Final line search alpha, max atom move = 0.5 1.68585e-10 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6045 | 2.6045 | 2.6045 | 0.0 | 94.73 Neigh | 0.003171 | 0.003171 | 0.003171 | 0.0 | 0.12 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 0.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.03 Other | | 0.114 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1491250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491250 -2.7571762 -2.7571762 6.9418857 -0.79667286 -0.10745992 21.72979 -2.7571762 0 1491300 -2.7573644 -2.7573644 -0.29868213 -1.9113906 1.4205786 -0.40523439 -2.7573644 0 1491400 -2.7573693 -2.7573693 -0.00051366535 0.060010122 -0.087737674 0.026186556 -2.7573693 0 1491500 -2.7573699 -2.7573699 0.16334747 0.10400299 0.24404026 0.14199915 -2.7573699 0 1491600 -2.75737 -2.75737 -0.025983362 0.02769356 0.024761399 -0.13040504 -2.75737 0 1491700 -2.75737 -2.75737 0.0012444044 -0.00030556591 0.0031640018 0.00087477742 -2.75737 0 1491800 -2.75737 -2.75737 3.7540992e-06 1.560809e-05 -1.3748947e-05 9.4031544e-06 -2.75737 0 1491875 -2.75737 -2.75737 6.4400729e-06 7.4238341e-06 1.1135124e-05 7.6126047e-07 -2.75737 0 Loop time of 2.02915 on 1 procs for 625 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75717620101 -2.75737003241 -2.75737003241 Force two-norm initial, final = 0.0311904 1.86966e-08 Force max component initial, final = 0.0301855 1.54753e-08 Final line search alpha, max atom move = 1 1.54753e-08 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9512 | 1.9512 | 1.9512 | 0.0 | 96.16 Neigh | 0.003195 | 0.003195 | 0.003195 | 0.0 | 0.16 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 0.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.03 Other | | 0.05641 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1491875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491875 -2.7558807 -2.7558807 5.8743816 -0.96472816 -0.034122371 18.621995 -2.7558807 0 1491900 -2.7560118 -2.7560118 0.039324438 0.20554921 0.19958225 -0.28715814 -2.7560118 0 1492000 -2.7560211 -2.7560211 0.27971888 0.074376924 0.5250865 0.23969321 -2.7560211 0 1492100 -2.7560228 -2.7560228 -0.030167351 -0.26190313 0.37265203 -0.20125095 -2.7560228 0 1492200 -2.7560237 -2.7560237 -0.018945764 -0.079409118 0.10294584 -0.080374018 -2.7560237 0 1492300 -2.7560241 -2.7560241 0.0092547778 -0.0028458903 0.017806716 0.012803507 -2.7560241 0 1492400 -2.7560241 -2.7560241 0.00020031139 -0.0029258508 0.0051248533 -0.0015980684 -2.7560241 0 1492500 -2.7560241 -2.7560241 -8.0008708e-05 4.7634412e-05 -4.6396611e-05 -0.00024126393 -2.7560241 0 1492594 -2.7560241 -2.7560241 8.8694968e-06 1.0168376e-05 7.5589244e-06 8.8811899e-06 -2.7560241 0 Loop time of 2.21137 on 1 procs for 719 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75588069791 -2.75602413682 -2.75602413682 Force two-norm initial, final = 0.0267382 2.52042e-08 Force max component initial, final = 0.0258818 1.41397e-08 Final line search alpha, max atom move = 0.5 7.06986e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0758 | 2.0758 | 2.0758 | 0.0 | 93.87 Neigh | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 0.12 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 2.33 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.04 Other | | 0.08034 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1492594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492594 -2.7548127 -2.7548127 4.8435285 -0.98727184 0.0019963647 15.515861 -2.7548127 0 1492600 -2.7548798 -2.7548798 -0.1393228 1.4416963 2.0885211 -3.9481858 -2.7548798 0 1492700 -2.7549132 -2.7549132 0.089054612 0.11714925 0.037276747 0.11273784 -2.7549132 0 1492800 -2.7549133 -2.7549133 -0.026554831 -0.018146191 -0.031775924 -0.029742378 -2.7549133 0 1492900 -2.7549134 -2.7549134 0.013944929 0.017172589 0.03290267 -0.0082404703 -2.7549134 0 1493000 -2.7549134 -2.7549134 -0.00050924335 -0.00094794686 -0.00094678912 0.00036700592 -2.7549134 0 1493100 -2.7549134 -2.7549134 -0.0001986463 -0.00045064874 -0.00023898661 9.369646e-05 -2.7549134 0 1493200 -2.7549134 -2.7549134 -9.0025709e-06 -7.9544578e-06 -1.1570469e-05 -7.4827863e-06 -2.7549134 0 1493300 -2.7549134 -2.7549134 8.8250568e-08 3.3573077e-07 -1.8057297e-07 1.095939e-07 -2.7549134 0 1493400 -2.7549134 -2.7549134 4.5540851e-11 8.4550151e-10 -4.2400002e-09 3.5311213e-09 -2.7549134 0 1493407 -2.7549134 -2.7549134 2.5577373e-09 5.7182939e-08 -4.39331e-08 -5.5766276e-09 -2.7549134 0 Loop time of 3.03918 on 1 procs for 813 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75481270967 -2.75491336944 -2.75491336944 Force two-norm initial, final = 0.0222875 1.00827e-10 Force max component initial, final = 0.0215746 7.95461e-11 Final line search alpha, max atom move = 1 7.95461e-11 Iterations, force evaluations = 813 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9227 | 2.9227 | 2.9227 | 0.0 | 96.17 Neigh | 0.0026541 | 0.0026541 | 0.0026541 | 0.0 | 0.09 Comm | 0.023122 | 0.023122 | 0.023122 | 0.0 | 0.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.03 Other | | 0.08949 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1493407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493407 -2.7539582 -2.7539582 3.8662721 -0.90766945 0.016222305 12.490263 -2.7539582 0 1493500 -2.7540232 -2.7540232 0.32705504 0.79832433 0.10357497 0.079265831 -2.7540232 0 1493600 -2.7540243 -2.7540243 0.030174631 0.028739207 0.047078341 0.014706344 -2.7540243 0 1493700 -2.7540243 -2.7540243 0.0045661428 0.002373386 0.013573757 -0.0022487144 -2.7540243 0 1493800 -2.7540243 -2.7540243 0.0028056109 0.0040898118 0.0028925996 0.0014344213 -2.7540243 0 1493900 -2.7540243 -2.7540243 -9.3716507e-05 0.00078121693 -0.00058145024 -0.0004809162 -2.7540243 0 1493952 -2.7540243 -2.7540243 -1.2035425e-05 7.3885229e-05 -1.249096e-05 -9.7500542e-05 -2.7540243 0 Loop time of 1.84611 on 1 procs for 545 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75395821637 -2.75402430197 -2.75402430197 Force two-norm initial, final = 0.0179488 1.73364e-07 Force max component initial, final = 0.0173743 1.35627e-07 Final line search alpha, max atom move = 1 1.35627e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6954 | 1.6954 | 1.6954 | 0.0 | 91.84 Neigh | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.11 Comm | 0.059734 | 0.059734 | 0.059734 | 0.0 | 3.24 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.04 Other | | 0.08823 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1493952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493952 -2.7533045 -2.7533045 2.9453583 -0.75908588 0.01784284 9.5773179 -2.7533045 0 1494000 -2.7533423 -2.7533423 0.35833623 0.88129098 -0.30149915 0.49521685 -2.7533423 0 1494100 -2.7533438 -2.7533438 -0.0054199018 -0.045483597 0.054157512 -0.024933621 -2.7533438 0 1494200 -2.7533439 -2.7533439 -0.014161365 -0.026926179 0.0043049743 -0.019862892 -2.7533439 0 1494300 -2.7533439 -2.7533439 -0.0026194569 -0.013667545 0.0028406102 0.0029685646 -2.7533439 0 1494400 -2.7533439 -2.7533439 -0.0003542966 -0.00021830286 -0.00042892643 -0.0004156605 -2.7533439 0 1494500 -2.7533439 -2.7533439 5.2919733e-05 3.9742675e-05 6.2056516e-05 5.6960007e-05 -2.7533439 0 1494562 -2.7533439 -2.7533439 1.3772905e-06 2.8290474e-06 1.1602797e-06 1.4254428e-07 -2.7533439 0 Loop time of 1.86679 on 1 procs for 610 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75330446767 -2.75334389555 -2.75334389555 Force two-norm initial, final = 0.0137676 4.3462e-09 Force max component initial, final = 0.0133266 3.93761e-09 Final line search alpha, max atom move = 1 3.93761e-09 Iterations, force evaluations = 610 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7517 | 1.7517 | 1.7517 | 0.0 | 93.83 Neigh | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.11 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.88 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.04 Other | | 0.09582 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1494562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494562 -2.752841 -2.752841 2.0763954 -0.56678901 0.012435479 6.7835399 -2.752841 0 1494600 -2.7528591 -2.7528591 -0.62835694 -0.49196819 -0.85797686 -0.53512577 -2.7528591 0 1494700 -2.7528608 -2.7528608 -0.11657342 0.058706516 -0.32069022 -0.08773656 -2.7528608 0 1494800 -2.7528611 -2.7528611 0.023879863 0.023905794 0.023950532 0.023783262 -2.7528611 0 1494900 -2.7528611 -2.7528611 -0.0072335902 -0.022981726 0.0078586257 -0.0065776705 -2.7528611 0 1495000 -2.7528611 -2.7528611 -0.012299303 -0.021399583 0.00031879865 -0.015817124 -2.7528611 0 1495100 -2.7528611 -2.7528611 -0.0001762322 0.00090907588 -0.00084246739 -0.00059530508 -2.7528611 0 1495187 -2.7528611 -2.7528611 8.5753854e-06 -2.059501e-05 2.2524718e-05 2.3796448e-05 -2.7528611 0 Loop time of 1.72359 on 1 procs for 625 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75284098928 -2.7528610842 -2.7528610842 Force two-norm initial, final = 0.0097538 6.72932e-08 Force max component initial, final = 0.00944149 3.31206e-08 Final line search alpha, max atom move = 1 3.31206e-08 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6489 | 1.6489 | 1.6489 | 0.0 | 95.66 Neigh | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.07 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 1.01 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.04 Other | | 0.05533 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495187 -2.7525601 -2.7525601 1.2515976 -0.34951736 0.0032629509 4.1010471 -2.7525601 0 1495200 -2.7525661 -2.7525661 -0.057576054 0.32470344 0.83349318 -1.3309248 -2.7525661 0 1495300 -2.7525675 -2.7525675 0.00079132064 0.00056280883 0.0026681501 -0.00085699699 -2.7525675 0 1495400 -2.7525675 -2.7525675 -7.1850077e-05 0.00017698771 0.00013587589 -0.00052841382 -2.7525675 0 1495500 -2.7525675 -2.7525675 -5.1227437e-06 2.0313841e-07 -7.369485e-06 -8.2018845e-06 -2.7525675 0 1495600 -2.7525675 -2.7525675 1.1412017e-06 5.9007259e-06 1.0710417e-06 -3.5481625e-06 -2.7525675 0 1495700 -2.7525675 -2.7525675 3.6722094e-07 3.218906e-07 1.5595187e-07 6.2382036e-07 -2.7525675 0 1495795 -2.7525675 -2.7525675 6.3855052e-09 2.5937258e-08 9.7549879e-09 -1.653573e-08 -2.7525675 0 Loop time of 1.71424 on 1 procs for 608 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75256007476 -2.7525675431 -2.7525675431 Force two-norm initial, final = 0.00589718 5.65127e-11 Force max component initial, final = 0.00570897 3.61109e-11 Final line search alpha, max atom move = 1 3.61109e-11 Iterations, force evaluations = 608 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 0.94 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.04 Other | | 0.0608 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495795 -2.752457 -2.752457 0.46191146 -0.12196703 -0.0077714563 1.5154729 -2.752457 0 1495800 -2.7524575 -2.7524575 -0.64035935 -0.49993804 0.17001431 -1.5911543 -2.7524575 0 1495900 -2.752458 -2.752458 0.016986895 0.017840112 -0.015468017 0.04858859 -2.752458 0 1496000 -2.752458 -2.752458 -0.001665751 -0.0022669618 0.0096815037 -0.012411795 -2.752458 0 1496100 -2.752458 -2.752458 0.00050885445 0.00026767133 -0.0046891611 0.0059480531 -2.752458 0 1496200 -2.752458 -2.752458 -0.0042871362 -0.0066855789 -0.0079058125 0.0017299829 -2.752458 0 1496300 -2.752458 -2.752458 8.9850186e-05 4.8377147e-06 0.00013675686 0.00012795598 -2.752458 0 1496400 -2.752458 -2.752458 -3.5146877e-06 -4.5756439e-06 -1.6715975e-06 -4.2968217e-06 -2.752458 0 1496500 -2.752458 -2.752458 -9.9991534e-10 4.2158172e-09 -9.6494675e-09 2.4339043e-09 -2.752458 0 1496501 -2.752458 -2.752458 -9.9991534e-10 4.2158172e-09 -9.6494675e-09 2.4339043e-09 -2.752458 0 Loop time of 2.32893 on 1 procs for 706 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75245699747 -2.75245803527 -2.75245803527 Force two-norm initial, final = 0.00217836 1.62469e-10 Force max component initial, final = 0.00210989 4.64803e-11 Final line search alpha, max atom move = 0.5 2.32401e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2179 | 2.2179 | 2.2179 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035013 | 0.035013 | 0.035013 | 0.0 | 1.50 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.04 Other | | 0.07499 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1496501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496501 -2.7525301 -2.7525301 -0.30194056 0.10382963 -0.019360584 -0.99029072 -2.7525301 0 1496600 -2.7525305 -2.7525305 0.016944775 0.045104119 -0.0025368024 0.0082670079 -2.7525305 0 1496700 -2.7525306 -2.7525306 0.0013734329 -0.0015180345 0.0016573241 0.0039810091 -2.7525306 0 1496800 -2.7525306 -2.7525306 0.00011672463 0.00045465867 0.0010163316 -0.0011208164 -2.7525306 0 1496863 -2.7525306 -2.7525306 1.3255715e-06 2.8173379e-07 -3.7654833e-06 7.4604641e-06 -2.7525306 0 Loop time of 1.63625 on 1 procs for 362 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75253009941 -2.75253055087 -2.75253055087 Force two-norm initial, final = 0.00142669 6.00021e-08 Force max component initial, final = 0.00137877 1.37327e-08 Final line search alpha, max atom move = 1 1.37327e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5524 | 1.5524 | 1.5524 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010261 | 0.010261 | 0.010261 | 0.0 | 0.63 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.03 Other | | 0.0731 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496863 -2.7527808 -2.7527808 -1.0489864 0.3174185 -0.030573209 -3.4338045 -2.7527808 0 1496900 -2.7527861 -2.7527861 0.08036471 -0.14720422 -0.23483874 0.6231371 -2.7527861 0 1497000 -2.7527863 -2.7527863 -0.0082554142 -0.011778174 -0.012586351 -0.00040171772 -2.7527863 0 1497100 -2.7527863 -2.7527863 -0.023242087 -0.021896162 -0.0089857584 -0.038844341 -2.7527863 0 1497200 -2.7527863 -2.7527863 0.00013844874 0.0011528934 0.00056629531 -0.0013038425 -2.7527863 0 1497248 -2.7527863 -2.7527863 -0.00024127557 -0.00012333225 -0.00045059194 -0.00014990251 -2.7527863 0 Loop time of 1.47433 on 1 procs for 385 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75278081443 -2.75278634529 -2.75278634529 Force two-norm initial, final = 0.00494071 7.15794e-07 Force max component initial, final = 0.00478072 6.27282e-07 Final line search alpha, max atom move = 1 6.27282e-07 Iterations, force evaluations = 385 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035836 | 0.035836 | 0.035836 | 0.0 | 2.43 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.02 Other | | 0.04878 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497248 -2.7532137 -2.7532137 -1.7878898 0.50864685 -0.040821323 -5.8314948 -2.7532137 0 1497300 -2.7532287 -2.7532287 -0.39032716 -0.15821778 -0.48940643 -0.52335726 -2.7532287 0 1497400 -2.7532298 -2.7532298 -0.036492192 -0.14962187 0.035114716 0.005030582 -2.7532298 0 1497500 -2.7532299 -2.7532299 0.0095598114 0.019100681 -0.010197328 0.019776081 -2.7532299 0 1497600 -2.7532299 -2.7532299 -0.00034511298 -0.00026296155 -0.010492672 0.0097202942 -2.7532299 0 1497700 -2.7532299 -2.7532299 0.0014820957 0.0045271119 0.00092448919 -0.0010053139 -2.7532299 0 1497800 -2.7532299 -2.7532299 -0.00026683556 -0.0010659155 -0.00053502032 0.00080042918 -2.7532299 0 1497900 -2.7532299 -2.7532299 3.5190114e-06 5.7223869e-05 0.00011215233 -0.00015881916 -2.7532299 0 1497953 -2.7532299 -2.7532299 -1.8966332e-06 1.718454e-06 -1.2415394e-05 5.0070403e-06 -2.7532299 0 Loop time of 2.20279 on 1 procs for 705 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75321365159 -2.75322991124 -2.75322991124 Force two-norm initial, final = 0.00838709 2.0477e-08 Force max component initial, final = 0.00811811 1.72811e-08 Final line search alpha, max atom move = 0.5 8.64053e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1174 | 2.1174 | 2.1174 | 0.0 | 96.12 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 0.90 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.03 Other | | 0.06401 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1497953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497953 -2.7538361 -2.7538361 -2.5252917 0.66728523 -0.047319686 -8.1958408 -2.7538361 0 1498000 -2.7538673 -2.7538673 -0.34868554 -0.90417132 -0.078052079 -0.063833209 -2.7538673 0 1498100 -2.7538688 -2.7538688 -0.054669757 0.04995317 -0.24632785 0.03236541 -2.7538688 0 1498200 -2.7538688 -2.7538688 0.019161642 -0.0036289953 0.061211917 -9.7994686e-05 -2.7538688 0 1498300 -2.7538689 -2.7538689 0.0090622628 0.0040959073 0.010440502 0.012650379 -2.7538689 0 1498400 -2.7538689 -2.7538689 0.0099486188 0.0049728781 0.011654405 0.013218573 -2.7538689 0 1498500 -2.7538689 -2.7538689 -0.0065627151 -0.0057546618 -0.0050970988 -0.0088363847 -2.7538689 0 1498600 -2.7538689 -2.7538689 0.0002187393 0.00025445993 0.00010405052 0.00029770746 -2.7538689 0 1498658 -2.7538689 -2.7538689 6.1478342e-06 -2.8793858e-06 2.3074369e-05 -1.7514802e-06 -2.7538689 0 Loop time of 3.19425 on 1 procs for 705 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75383607437 -2.75386886155 -2.75386886155 Force two-norm initial, final = 0.0117828 3.59057e-08 Force max component initial, final = 0.0114076 3.211e-08 Final line search alpha, max atom move = 0.5 1.6055e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0308 | 3.0308 | 3.0308 | 0.0 | 94.88 Neigh | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.03 Comm | 0.0358 | 0.0358 | 0.0358 | 0.0 | 1.12 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.03 Other | | 0.1259 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1498658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498658 -2.7546583 -2.7546583 -3.2678364 0.78083741 -0.049019285 -10.535327 -2.7546583 0 1498700 -2.7547123 -2.7547123 0.027628151 -0.21791205 0.082767396 0.2180291 -2.7547123 0 1498800 -2.7547136 -2.7547136 0.0085216297 0.030996396 -0.002951304 -0.0024802023 -2.7547136 0 1498900 -2.7547136 -2.7547136 0.036999838 0.016602315 0.067387044 0.027010154 -2.7547136 0 1499000 -2.7547136 -2.7547136 0.003184156 0.0031703545 0.0048557151 0.0015263984 -2.7547136 0 1499100 -2.7547136 -2.7547136 0.00014273715 0.00015104526 -5.4245303e-05 0.00033141151 -2.7547136 0 1499200 -2.7547136 -2.7547136 -8.2841333e-05 -0.00043680688 0.00080420943 -0.00061592655 -2.7547136 0 1499236 -2.7547136 -2.7547136 -9.0750721e-06 3.484763e-05 -3.6774723e-06 -5.8395374e-05 -2.7547136 0 Loop time of 2.48736 on 1 procs for 578 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75465830563 -2.7547136329 -2.7547136329 Force two-norm initial, final = 0.0151394 1.07735e-07 Force max component initial, final = 0.0146605 8.12598e-08 Final line search alpha, max atom move = 1 8.12598e-08 Iterations, force evaluations = 578 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3178 | 2.3178 | 2.3178 | 0.0 | 93.18 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.03 Comm | 0.015603 | 0.015603 | 0.015603 | 0.0 | 0.63 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.03 Other | | 0.1524 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1499236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499236 -2.7556927 -2.7556927 -4.0186012 0.83465794 -0.041719186 -12.848742 -2.7556927 0 1499300 -2.7557754 -2.7557754 0.073387976 0.20410585 0.25597959 -0.23992151 -2.7557754 0 1499400 -2.7557768 -2.7557768 -0.089060586 -0.11993158 -0.13331263 -0.013937546 -2.7557768 0 1499500 -2.7557768 -2.7557768 0.042467664 0.037856097 0.032825595 0.0567213 -2.7557768 0 1499600 -2.7557768 -2.7557768 0.011088418 0.020834787 0.0010578221 0.011372644 -2.7557768 0 1499700 -2.7557768 -2.7557768 -0.00044828028 -6.4397005e-05 -0.00078136166 -0.00049908218 -2.7557768 0 1499800 -2.7557768 -2.7557768 2.5126923e-05 3.8096153e-05 8.3894564e-06 2.8895158e-05 -2.7557768 0 1499820 -2.7557768 -2.7557768 -0.00010729274 -0.00015780606 -0.00010207217 -6.2e-05 -2.7557768 0 Loop time of 2.66789 on 1 procs for 584 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.75569271436 -2.75577682222 -2.75577682222 Force two-norm initial, final = 0.018455 2.76194e-07 Force max component initial, final = 0.0178742 2.19437e-07 Final line search alpha, max atom move = 1 2.19437e-07 Iterations, force evaluations = 584 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5134 | 2.5134 | 2.5134 | 0.0 | 94.21 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.04 Comm | 0.04275 | 0.04275 | 0.04275 | 0.0 | 1.60 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.1098 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1499820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499820 -2.756964 -2.756964 -4.0843195 1.7638146 0.064676775 -14.08145 -2.756964 0 1499900 -2.7570723 -2.7570723 0.24995322 0.51194031 0.30081554 -0.06289621 -2.7570723 0 1500000 -2.7570747 -2.7570747 -0.030528313 -0.038564918 -0.0280254 -0.024994622 -2.7570747 0 1500100 -2.7570748 -2.7570748 0.036745487 0.035752618 0.039366672 0.035117172 -2.7570748 0 1500200 -2.7570748 -2.7570748 0.00010292252 -0.00053864676 -7.910644e-06 0.00085532497 -2.7570748 0 1500300 -2.7570748 -2.7570748 -1.9988256e-05 -8.2607182e-05 9.9195381e-05 -7.6552967e-05 -2.7570748 0 1500400 -2.7570748 -2.7570748 4.2858589e-07 6.0914038e-07 -1.0700712e-05 1.137733e-05 -2.7570748 0 1500500 -2.7570748 -2.7570748 1.5669055e-07 4.4398638e-07 1.0840543e-07 -8.2320157e-08 -2.7570748 0 1500526 -2.7570748 -2.7570748 2.2285312e-10 -1.3993245e-10 3.9282866e-10 4.1566315e-10 -2.7570748 0 Loop time of 2.30077 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75696396965 -2.75707477735 -2.75707477735 Force two-norm initial, final = 0.0204036 2.22623e-11 Force max component initial, final = 0.0195817 4.37449e-12 Final line search alpha, max atom move = 0.5 2.18725e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1977 | 2.1977 | 2.1977 | 0.0 | 95.52 Neigh | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.04 Comm | 0.031037 | 0.031037 | 0.031037 | 0.0 | 1.35 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.04 Other | | 0.07018 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1500526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500526 -2.7584716 -2.7584716 -5.5400196 0.64327077 0.022460493 -17.28579 -2.7584716 0 1500600 -2.758627 -2.758627 0.71154365 1.4366171 1.5076271 -0.80961322 -2.758627 0 1500700 -2.7586311 -2.7586311 0.12556905 0.098280346 0.096480541 0.18194626 -2.7586311 0 1500800 -2.7586312 -2.7586312 -0.0069260163 -0.021294177 -0.021782028 0.022298155 -2.7586312 0 1500900 -2.7586313 -2.7586313 -0.014031579 -0.015047476 -0.012554652 -0.014492608 -2.7586313 0 1501000 -2.7586313 -2.7586313 -0.00029545951 0.0075433406 0.0053452063 -0.013774926 -2.7586313 0 1501100 -2.7586313 -2.7586313 0.0011364654 0.0022698269 0.0026394334 -0.0014998643 -2.7586313 0 1501200 -2.7586313 -2.7586313 0.0030309233 0.0036288643 0.003945921 0.0015179846 -2.7586313 0 1501232 -2.7586313 -2.7586313 -3.8421202e-07 -1.2666646e-05 9.7947212e-06 1.7192883e-06 -2.7586313 0 Loop time of 2.29869 on 1 procs for 706 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.75847164331 -2.75863126686 -2.75863126686 Force two-norm initial, final = 0.0248004 1.61318e-07 Force max component initial, final = 0.0240282 2.98891e-08 Final line search alpha, max atom move = 0.5 1.49446e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1979 | 2.1979 | 2.1979 | 0.0 | 95.62 Neigh | 0.0028908 | 0.0028908 | 0.0028908 | 0.0 | 0.13 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.04 Other | | 0.07606 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501232 -2.7602299 -2.7602299 -6.2692155 0.3849953 0.11332869 -19.30597 -2.7602299 0 1501300 -2.7604341 -2.7604341 -0.35716311 -0.61398849 -0.71806909 0.26056825 -2.7604341 0 1501400 -2.7604368 -2.7604368 -0.17400017 -0.23025371 -0.22258156 -0.069165233 -2.7604368 0 1501500 -2.7604369 -2.7604369 -0.043872655 -0.044200168 -0.043106917 -0.044310881 -2.7604369 0 1501600 -2.7604369 -2.7604369 -0.010983192 -0.020871232 0.0031490742 -0.015227418 -2.7604369 0 1501700 -2.760437 -2.760437 -0.0011004514 -0.00064948133 -0.0014275534 -0.0012243195 -2.760437 0 1501800 -2.760437 -2.760437 -4.4277271e-05 -1.4287496e-05 -5.794342e-05 -6.0600897e-05 -2.760437 0 1501900 -2.760437 -2.760437 -3.8178263e-05 -1.0074229e-05 -5.9777388e-05 -4.4683171e-05 -2.760437 0 1501938 -2.760437 -2.760437 7.5611306e-09 6.7389488e-07 1.7056443e-07 -8.2177592e-07 -2.760437 0 Loop time of 2.85035 on 1 procs for 706 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76022991735 -2.76043695106 -2.76043695106 Force two-norm initial, final = 0.0276952 1.17472e-08 Force max component initial, final = 0.0268227 2.11793e-09 Final line search alpha, max atom move = 0.5 1.05896e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6787 | 2.6787 | 2.6787 | 0.0 | 93.98 Neigh | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.06 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 1.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.03 Other | | 0.133 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501938 -2.7622713 -2.7622713 -7.0168342 -0.2188323 0.39616687 -21.227837 -2.7622713 0 1502000 -2.7625105 -2.7625105 -1.0508899 -0.97780846 -2.0674838 -0.10737731 -2.7625105 0 1502100 -2.7625214 -2.7625214 -0.13099367 -0.1981666 -0.0061588723 -0.18865554 -2.7625214 0 1502200 -2.7625233 -2.7625233 -0.13325468 0.091772015 -0.2279896 -0.26354645 -2.7625233 0 1502300 -2.762524 -2.762524 0.37037345 0.61522092 0.43501782 0.060881619 -2.762524 0 1502400 -2.7625242 -2.7625242 0.0093919765 0.006456583 0.0086622059 0.013057141 -2.7625242 0 1502500 -2.7625242 -2.7625242 -0.00061127321 -0.00090131896 -0.0013767356 0.00044423494 -2.7625242 0 1502565 -2.7625242 -2.7625242 0.00015705246 0.0001747764 0.00020764348 8.8737507e-05 -2.7625242 0 Loop time of 2.57614 on 1 procs for 627 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76227126758 -2.76252419105 -2.76252419105 Force two-norm initial, final = 0.0304581 4.06611e-07 Force max component initial, final = 0.0294749 2.88147e-07 Final line search alpha, max atom move = 1 2.88147e-07 Iterations, force evaluations = 627 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4623 | 2.4623 | 2.4623 | 0.0 | 95.58 Neigh | 0.0023229 | 0.0023229 | 0.0023229 | 0.0 | 0.09 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 1.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.08047 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502565 -2.7645557 -2.7645557 -7.2403972 -0.067067429 0.69225179 -22.346376 -2.7645557 0 1502600 -2.7648154 -2.7648154 -0.10424783 -3.3794001 1.7043523 1.3623042 -2.7648154 0 1502700 -2.7648383 -2.7648383 0.23067236 -0.042496015 0.83045913 -0.095946044 -2.7648383 0 1502800 -2.7648398 -2.7648398 0.10920091 0.13469722 0.10699959 0.0859059 -2.7648398 0 1502900 -2.7648401 -2.7648401 0.079645926 0.1342432 0.065438541 0.039256032 -2.7648401 0 1503000 -2.7648402 -2.7648402 0.0022177989 0.010062923 0.011816424 -0.01522595 -2.7648402 0 1503100 -2.7648402 -2.7648402 0.004442153 0.0048363749 0.0046221802 0.0038679039 -2.7648402 0 1503200 -2.7648402 -2.7648402 -1.9483612e-06 -7.3268769e-06 -7.7229698e-06 9.2047632e-06 -2.7648402 0 1503300 -2.7648402 -2.7648402 -2.4603206e-06 3.8044363e-07 -3.4194348e-06 -4.3419707e-06 -2.7648402 0 1503321 -2.7648402 -2.7648402 1.1823606e-07 -8.9231271e-07 9.8849513e-07 2.5852577e-07 -2.7648402 0 Loop time of 3.16704 on 1 procs for 756 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76455568405 -2.76484016478 -2.76484016478 Force two-norm initial, final = 0.0320853 2.28373e-09 Force max component initial, final = 0.0310083 1.37089e-09 Final line search alpha, max atom move = 1 1.37089e-09 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9247 | 2.9247 | 2.9247 | 0.0 | 92.35 Neigh | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.08 Comm | 0.067481 | 0.067481 | 0.067481 | 0.0 | 2.13 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.03 Other | | 0.1712 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1503321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503321 -2.766963 -2.766963 -7.8321434 -1.6960033 0.95108952 -22.751516 -2.766963 0 1503400 -2.7672595 -2.7672595 0.25530908 0.67353314 0.31032513 -0.21793102 -2.7672595 0 1503500 -2.7672642 -2.7672642 0.040291924 -0.012864739 0.083303078 0.050437434 -2.7672642 0 1503600 -2.7672644 -2.7672644 -0.0056260596 0.029467625 -0.047866131 0.0015203265 -2.7672644 0 1503700 -2.7672644 -2.7672644 -0.00011684774 -0.00695501 0.00037093864 0.0062335282 -2.7672644 0 1503800 -2.7672644 -2.7672644 0.011044047 0.0074975529 0.010268115 0.015366473 -2.7672644 0 1503900 -2.7672644 -2.7672644 0.0029349354 0.006880589 0.0042984715 -0.0023742543 -2.7672644 0 1504000 -2.7672644 -2.7672644 -0.00050742039 -0.0010931262 0.0011167234 -0.0015458584 -2.7672644 0 1504030 -2.7672644 -2.7672644 3.9013928e-05 8.9951027e-05 -6.0991815e-06 3.3189938e-05 -2.7672644 0 Loop time of 2.48062 on 1 procs for 709 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76696296259 -2.76726442721 -2.76726442721 Force two-norm initial, final = 0.0327823 2.69586e-07 Force max component initial, final = 0.0315511 1.24649e-07 Final line search alpha, max atom move = 0.5 6.23245e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3359 | 2.3359 | 2.3359 | 0.0 | 94.17 Neigh | 0.0035639 | 0.0035639 | 0.0035639 | 0.0 | 0.14 Comm | 0.036435 | 0.036435 | 0.036435 | 0.0 | 1.47 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.03 Other | | 0.1038 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1504030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504030 -2.769349 -2.769349 -7.5974728 -2.7764376 1.6185958 -21.634577 -2.769349 0 1504100 -2.7696229 -2.7696229 0.3289021 -0.23863111 0.71244405 0.51289336 -2.7696229 0 1504200 -2.7696257 -2.7696257 0.18083642 0.31150581 0.083274985 0.14772846 -2.7696257 0 1504300 -2.7696259 -2.7696259 -0.012897932 0.034735816 -0.046395964 -0.027033649 -2.7696259 0 1504400 -2.7696259 -2.7696259 -0.02594492 -0.037211985 -0.0062540309 -0.034368743 -2.7696259 0 1504500 -2.7696259 -2.7696259 0.019479243 0.033495904 0.0037535994 0.021188224 -2.7696259 0 1504600 -2.7696259 -2.7696259 -0.021495339 -0.038607145 -0.0068153836 -0.019063488 -2.7696259 0 1504700 -2.7696259 -2.7696259 0.0045980142 0.0080995673 0.0023847426 0.0033097329 -2.7696259 0 1504800 -2.7696259 -2.7696259 0.00037991039 0.0018705288 -0.0011828617 0.00045206406 -2.7696259 0 1504900 -2.7696259 -2.7696259 -8.7297906e-05 0.0010650347 -0.00091391636 -0.00041301209 -2.7696259 0 1505000 -2.7696259 -2.7696259 -9.4477418e-05 0.00020861895 -0.00011727764 -0.00037477356 -2.7696259 0 1505035 -2.7696259 -2.7696259 4.1044154e-06 -0.00010441089 9.9510462e-05 1.7213676e-05 -2.7696259 0 Loop time of 3.96113 on 1 procs for 1005 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76934896059 -2.76962593172 -2.76962593172 Force two-norm initial, final = 0.0314051 2.0509e-07 Force max component initial, final = 0.0299833 1.44607e-07 Final line search alpha, max atom move = 1 1.44607e-07 Iterations, force evaluations = 1005 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7117 | 3.7117 | 3.7117 | 0.0 | 93.70 Neigh | 0.012353 | 0.012353 | 0.012353 | 0.0 | 0.31 Comm | 0.084934 | 0.084934 | 0.084934 | 0.0 | 2.14 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.03 Other | | 0.1507 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1505035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505035 -2.7714718 -2.7714718 -6.6575221 -3.9624336 2.5661891 -18.576322 -2.7714718 0 1505100 -2.7716858 -2.7716858 0.50470129 0.56308508 0.1985199 0.75249889 -2.7716858 0 1505200 -2.771689 -2.771689 0.058348536 0.097127713 -0.088900892 0.16681879 -2.771689 0 1505300 -2.7716893 -2.7716893 -0.071018872 -0.039362835 -0.09112623 -0.082567551 -2.7716893 0 1505400 -2.7716893 -2.7716893 -0.064457914 -0.074048242 -0.10861828 -0.010707219 -2.7716893 0 1505500 -2.7716893 -2.7716893 -0.023254305 -0.050965209 -0.022309744 0.0035120374 -2.7716893 0 1505600 -2.7716893 -2.7716893 -0.00095195823 -0.00092438937 -0.0023600608 0.00042857543 -2.7716893 0 1505700 -2.7716893 -2.7716893 -4.6505511e-05 -0.00010788707 -0.00011156251 7.9933043e-05 -2.7716893 0 1505749 -2.7716893 -2.7716893 -2.1941669e-05 -3.7767786e-05 7.1383343e-06 -3.5195556e-05 -2.7716893 0 Loop time of 3.0007 on 1 procs for 714 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77147184754 -2.77168932029 -2.77168932029 Force two-norm initial, final = 0.0275007 8.57888e-08 Force max component initial, final = 0.0257301 5.22845e-08 Final line search alpha, max atom move = 0.5 2.61423e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8209 | 2.8209 | 2.8209 | 0.0 | 94.01 Neigh | 0.0025892 | 0.0025892 | 0.0025892 | 0.0 | 0.09 Comm | 0.067003 | 0.067003 | 0.067003 | 0.0 | 2.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.03 Other | | 0.1092 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1505749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505749 -2.7730612 -2.7730612 -5.2627432 -5.3135424 3.077719 -13.552406 -2.7730612 0 1505800 -2.7731595 -2.7731595 -0.50697288 -1.6753855 0.20581427 -0.051347396 -2.7731595 0 1505900 -2.7731679 -2.7731679 -0.26144677 -0.37383578 -0.590327 0.17982246 -2.7731679 0 1506000 -2.7731693 -2.7731693 -0.098448867 -0.023403162 -0.19366366 -0.078279778 -2.7731693 0 1506100 -2.7731694 -2.7731694 0.018739995 0.025367931 0.010455266 0.020396787 -2.7731694 0 1506200 -2.7731694 -2.7731694 0.0015005571 -0.0063322039 0.0030290668 0.0078048086 -2.7731694 0 1506300 -2.7731694 -2.7731694 0.0016901338 -0.0050713223 0.0037413369 0.0064003867 -2.7731694 0 1506400 -2.7731694 -2.7731694 0.0010007968 -0.00073410373 0.0015819915 0.0021545027 -2.7731694 0 1506455 -2.7731694 -2.7731694 -4.8890159e-06 -5.2641836e-06 -3.448618e-06 -5.9542462e-06 -2.7731694 0 Loop time of 3.05967 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7730612005 -2.77316944818 -2.77316944818 Force two-norm initial, final = 0.0212728 1.99975e-07 Force max component initial, final = 0.0187619 5.50683e-08 Final line search alpha, max atom move = 0.5 2.75342e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8274 | 2.8274 | 2.8274 | 0.0 | 92.41 Neigh | 0.0043001 | 0.0043001 | 0.0043001 | 0.0 | 0.14 Comm | 0.078728 | 0.078728 | 0.078728 | 0.0 | 2.57 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.03 Other | | 0.1482 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1506455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506455 -2.7738621 -2.7738621 -2.4549126 -5.7325823 4.9634772 -6.5956328 -2.7738621 0 1506500 -2.7738877 -2.7738877 0.031318946 -0.15207686 0.082005518 0.16402818 -2.7738877 0 1506600 -2.7738886 -2.7738886 0.0049042462 -0.016095582 0.075769932 -0.044961611 -2.7738886 0 1506700 -2.7738886 -2.7738886 0.0093353053 0.0053496771 0.018602543 0.0040536961 -2.7738886 0 1506800 -2.7738886 -2.7738886 0.0021077258 0.0010671887 0.0039013156 0.0013546732 -2.7738886 0 1506900 -2.7738886 -2.7738886 -0.0012666209 -0.0029847781 0.0015857125 -0.0024007971 -2.7738886 0 1507000 -2.7738886 -2.7738886 -0.00084769467 -0.001585787 -4.7513327e-05 -0.0009097837 -2.7738886 0 1507100 -2.7738886 -2.7738886 -8.6385584e-05 -0.00017413958 -2.1138439e-06 -8.2903324e-05 -2.7738886 0 1507159 -2.7738886 -2.7738886 -7.335525e-06 -4.349014e-05 1.5575876e-05 5.9076887e-06 -2.7738886 0 Loop time of 2.36372 on 1 procs for 704 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77386208029 -2.77388862074 -2.77388862074 Force two-norm initial, final = 0.0141521 8.29397e-08 Force max component initial, final = 0.00912785 6.01907e-08 Final line search alpha, max atom move = 0.5 3.00954e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.243 | 2.243 | 2.243 | 0.0 | 94.89 Neigh | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.08 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.87 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.09714 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507159 -2.7738497 -2.7738497 0.139421 -5.812806 5.8682755 0.36279347 -2.7738497 0 1507200 -2.773852 -2.773852 0.018367684 0.036061692 -0.034938317 0.053979677 -2.773852 0 1507300 -2.773852 -2.773852 -0.00030808459 -0.00087501436 -0.00013369625 8.4456851e-05 -2.773852 0 1507400 -2.773852 -2.773852 -7.0360367e-05 0.00012990177 -0.000164446 -0.00017653688 -2.773852 0 1507421 -2.773852 -2.773852 -0.00039518039 -0.00029907075 -0.00022934953 -0.00065712089 -2.773852 0 Loop time of 0.920655 on 1 procs for 262 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77384971102 -2.77385197572 -2.77385197572 Force two-norm initial, final = 0.0114412 1.05063e-06 Force max component initial, final = 0.00812001 9.09264e-07 Final line search alpha, max atom move = 1 9.09264e-07 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85975 | 0.85975 | 0.85975 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070715 | 0.0070715 | 0.0070715 | 0.0 | 0.77 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.03 Other | | 0.0535 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:09:02 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 Created orthogonal box = (0 0 0) to (5.19789 3.001 142.118) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.93052 6.002 7.35092 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 = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.7195795 -2.7195795 182.86974 -14.209108 -14.209108 577.02742 -2.7195795 0 100 -2.7630088 -2.7630088 -1.4912262 -2.221607 -1.5014809 -0.75059093 -2.7630088 0 200 -2.7632773 -2.7632773 -0.28143579 2.5422099 1.7781649 -5.1646822 -2.7632773 0 300 -2.7632981 -2.7632981 -0.17745647 -0.60487225 -1.2200335 1.2925363 -2.7632981 0 400 -2.763307 -2.763307 0.056033842 0.68659621 -0.79834201 0.27984732 -2.763307 0 500 -2.7633089 -2.7633089 0.076999692 -0.0029648523 0.08482356 0.14914037 -2.7633089 0 600 -2.7633097 -2.7633097 -0.054741019 -0.088603031 -0.033396147 -0.042223879 -2.7633097 0 700 -2.7634189 -2.7634189 2.6929308 2.8801438 6.5122665 -1.3136178 -2.7634189 0 800 -2.7701693 -2.7701693 4.2498304 -3.6235394 -8.705755 25.078785 -2.7701693 0 900 -2.7719061 -2.7719061 -0.37234866 -0.83272494 2.0187048 -2.3030258 -2.7719061 0 1000 -2.7726898 -2.7726898 -2.2071902 -3.698872 2.8643198 -5.7870184 -2.7726898 0 1100 -2.7729157 -2.7729157 -3.4555452 -4.4486743 -3.7238296 -2.1941317 -2.7729157 0 1200 -2.7731024 -2.7731024 -2.7710659 -2.8994999 -3.4122737 -2.0014242 -2.7731024 0 1300 -2.7732226 -2.7732226 0.16143018 -1.0689297 1.0152954 0.53792491 -2.7732226 0 1400 -2.7732645 -2.7732645 -0.55758154 -0.62724152 0.82909084 -1.8745939 -2.7732645 0 1500 -2.7733079 -2.7733079 -0.55215121 -0.76810103 -0.3366731 -0.5516795 -2.7733079 0 1600 -2.7733102 -2.7733102 0.12639359 0.18233453 0.094926703 0.10191953 -2.7733102 0 1700 -2.7733107 -2.7733107 -0.086604673 -0.12407381 -0.064405602 -0.071334602 -2.7733107 0 1800 -2.7733108 -2.7733108 -0.046577573 0.011694496 -0.063974273 -0.087452941 -2.7733108 0 1900 -2.7733109 -2.7733109 -0.053881482 -0.11300779 -0.085000857 0.0363642 -2.7733109 0 2000 -2.7733109 -2.7733109 0.02405613 -0.0018389279 0.025982395 0.048024924 -2.7733109 0 2100 -2.773311 -2.773311 0.0058066915 0.019844985 0.015242238 -0.017667148 -2.773311 0 2200 -2.773311 -2.773311 -0.0088793088 -0.0084385815 -0.01601571 -0.0021836346 -2.773311 0 2300 -2.773311 -2.773311 -0.0037851818 -0.0056102193 -0.0033085534 -0.0024367726 -2.773311 0 2400 -2.773311 -2.773311 0.00067476898 0.0012593751 -5.3839813e-05 0.00081877162 -2.773311 0 2500 -2.773311 -2.773311 0.00019711891 0.00041757617 -0.00062708591 0.00080086648 -2.773311 0 2600 -2.773311 -2.773311 0.00038415577 4.8462841e-05 -0.00042182769 0.0015258322 -2.773311 0 2700 -2.773311 -2.773311 0.00087870453 -0.00028030219 0.0016825413 0.0012338744 -2.773311 0 2800 -2.773311 -2.773311 0.00083338737 0.00030695449 0.00076741116 0.0014257965 -2.773311 0 2900 -2.773311 -2.773311 -0.00048760538 -0.00094317685 -0.00033042783 -0.00018921145 -2.773311 0 3000 -2.773311 -2.773311 8.6794558e-05 0.00011005154 0.00047863332 -0.00032830118 -2.773311 0 3093 -2.773311 -2.773311 -4.6924001e-05 -0.00029699515 9.4092877e-05 6.2130275e-05 -2.773311 0 Loop time of 10.2183 on 1 procs for 3093 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.71957945742 -2.77331097378 -2.77331097378 Force two-norm initial, final = 0.862629 4.68867e-07 Force max component initial, final = 0.798413 4.11917e-07 Final line search alpha, max atom move = 1 4.11917e-07 Iterations, force evaluations = 3093 6146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4236 | 9.4236 | 9.4236 | 0.0 | 92.22 Neigh | 0.16415 | 0.16415 | 0.16415 | 0.0 | 1.61 Comm | 0.23502 | 0.23502 | 0.23502 | 0.0 | 2.30 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3949 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19970 ave 19970 max 19970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19970 Ave neighs/atom = 172.155 Neighbor list builds = 154 Dangerous builds = 75 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093 -2.7194877 -2.7194877 180.977 37.998317 -64.448112 569.38081 -2.7194877 0 3100 -2.7538517 -2.7538517 -11.836719 -119.45478 48.107749 35.836871 -2.7538517 0 3200 -2.7618575 -2.7618575 0.42890112 1.0982518 -0.029633123 0.2180847 -2.7618575 0 3300 -2.7644084 -2.7644084 -7.8848014 36.795153 -46.057913 -14.391644 -2.7644084 0 3400 -2.771092 -2.771092 10.126769 5.4104417 19.93 5.0398656 -2.771092 0 3500 -2.7728308 -2.7728308 -0.76427176 -8.8085767 -14.244044 20.759805 -2.7728308 0 3600 -2.7733716 -2.7733716 -0.64413633 -5.7100475 1.794545 1.9830936 -2.7733716 0 3700 -2.7735205 -2.7735205 4.5929617 4.504713 2.6077015 6.6664705 -2.7735205 0 3800 -2.7737227 -2.7737227 -0.046730803 -0.34512027 0.60351762 -0.39858976 -2.7737227 0 3900 -2.7737742 -2.7737742 -0.79340958 -1.732733 -1.491693 0.8441973 -2.7737742 0 4000 -2.773941 -2.773941 -3.3608127 -5.1506444 2.0936064 -7.0253999 -2.773941 0 4100 -2.773954 -2.773954 0.1208968 0.39994119 -0.0023405015 -0.034910302 -2.773954 0 4200 -2.7739555 -2.7739555 -0.0018060293 -0.24716204 -0.068144091 0.30988804 -2.7739555 0 4300 -2.7739571 -2.7739571 0.044345712 0.35307586 0.028648509 -0.24868723 -2.7739571 0 4400 -2.7739572 -2.7739572 -0.0036921784 -0.0034265132 -0.010956633 0.0033066111 -2.7739572 0 4500 -2.7739572 -2.7739572 -5.7100996e-05 1.9157913e-05 -0.00016230309 -2.8157815e-05 -2.7739572 0 4600 -2.7739572 -2.7739572 0.0032467516 -0.0017991807 0.0092752345 0.0022642011 -2.7739572 0 4700 -2.7739572 -2.7739572 0.0032748618 0.013939211 -0.012061947 0.0079473208 -2.7739572 0 4800 -2.7739572 -2.7739572 -0.0030449449 -0.0051206487 0.00071971003 -0.0047338961 -2.7739572 0 4900 -2.7739572 -2.7739572 -0.004536299 -0.0054728619 -0.004128053 -0.004007982 -2.7739572 0 5000 -2.7739572 -2.7739572 -0.0011837459 -0.00016078346 -6.6461741e-05 -0.0033239924 -2.7739572 0 5100 -2.7739572 -2.7739572 5.6360903e-06 4.3858756e-05 3.5588765e-05 -6.253925e-05 -2.7739572 0 5200 -2.7739572 -2.7739572 -5.5817617e-06 -8.3660037e-06 2.2439308e-06 -1.0623212e-05 -2.7739572 0 5202 -2.7739572 -2.7739572 3.3305867e-06 3.379144e-05 -3.7851808e-05 1.4052128e-05 -2.7739572 0 Loop time of 7.04663 on 1 procs for 2109 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.71948769586 -2.77395723499 -2.77395723499 Force two-norm initial, final = 0.856345 7.91887e-08 Force max component initial, final = 0.787946 5.24915e-08 Final line search alpha, max atom move = 0.5 2.62457e-08 Iterations, force evaluations = 2109 4188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6526 | 6.6526 | 6.6526 | 0.0 | 94.41 Neigh | 0.10387 | 0.10387 | 0.10387 | 0.0 | 1.47 Comm | 0.096495 | 0.096495 | 0.096495 | 0.0 | 1.37 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1932 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 168 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5202 -2.773948 -2.773948 0.032798307 -0.9556029 0.96719698 0.08680085 -2.773948 0 5300 -2.7739481 -2.7739481 9.0291823e-05 0.0009004485 0.00028048299 -0.00091005603 -2.7739481 0 5342 -2.7739481 -2.7739481 3.658724e-05 -0.00016387539 -0.0001208097 0.00039444681 -2.7739481 0 Loop time of 0.576487 on 1 procs for 140 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77394798715 -2.77394805088 -2.77394805088 Force two-norm initial, final = 0.00188548 7.06079e-07 Force max component initial, final = 0.0013383 5.45793e-07 Final line search alpha, max atom move = 1 5.45793e-07 Iterations, force evaluations = 140 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54502 | 0.54502 | 0.54502 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 0.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Other | | 0.02754 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5342 -2.773921 -2.773921 0.095842504 -0.94406614 0.97789286 0.25370079 -2.773921 0 5400 -2.7739211 -2.7739211 0.0010466626 0.0015823863 0.0021175029 -0.00055990144 -2.7739211 0 5500 -2.7739211 -2.7739211 0.0003168935 -9.5618544e-05 -2.8404678e-05 0.0010747037 -2.7739211 0 5520 -2.7739211 -2.7739211 -8.2507623e-05 -2.6833006e-05 -3.0136722e-06 -0.00021767619 -2.7739211 0 Loop time of 0.577829 on 1 procs for 178 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77392103701 -2.77392113138 -2.77392113138 Force two-norm initial, final = 0.00191592 3.46894e-07 Force max component initial, final = 0.00135311 3.01197e-07 Final line search alpha, max atom move = 1 3.01197e-07 Iterations, force evaluations = 178 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55804 | 0.55804 | 0.55804 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046563 | 0.0046563 | 0.0046563 | 0.0 | 0.81 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Other | | 0.01493 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5520 -2.7738773 -2.7738773 0.15533752 -0.93033463 0.98613201 0.41021519 -2.7738773 0 5600 -2.7738775 -2.7738775 -0.0063964295 -0.005276606 -0.0088265095 -0.0050861729 -2.7738775 0 5700 -2.7738775 -2.7738775 0.00079743828 0.0013391335 0.001983155 -0.00092997372 -2.7738775 0 5757 -2.7738775 -2.7738775 6.5260267e-05 7.3421579e-05 4.3157382e-05 7.9201841e-05 -2.7738775 0 Loop time of 0.489967 on 1 procs for 237 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77387733314 -2.7738774836 -2.7738774836 Force two-norm initial, final = 0.00196673 1.84305e-07 Force max component initial, final = 0.00136451 1.09591e-07 Final line search alpha, max atom move = 1 1.09591e-07 Iterations, force evaluations = 237 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46391 | 0.46391 | 0.46391 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061901 | 0.0061901 | 0.0061901 | 0.0 | 1.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.05 Other | | 0.0196 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5757 -2.773818 -2.773818 0.21145692 -0.91496939 0.99165171 0.55768845 -2.773818 0 5800 -2.7738182 -2.7738182 0.032064044 0.03880731 0.036870045 0.020514776 -2.7738182 0 5900 -2.7738182 -2.7738182 0.00048327875 5.2736111e-05 -0.00029432914 0.0016914293 -2.7738182 0 6000 -2.7738182 -2.7738182 -7.9584297e-05 -0.00012424812 -0.00016000359 4.5498827e-05 -2.7738182 0 6100 -2.7738182 -2.7738182 -1.1334699e-06 -5.9841157e-07 -9.3997335e-07 -1.8620249e-06 -2.7738182 0 6110 -2.7738182 -2.7738182 -4.5114275e-09 2.9353105e-08 2.1750174e-08 -6.4637561e-08 -2.7738182 0 Loop time of 0.928779 on 1 procs for 353 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77381795347 -2.77381818005 -2.77381818005 Force two-norm initial, final = 0.00203239 1.95324e-10 Force max component initial, final = 0.00137216 8.94396e-11 Final line search alpha, max atom move = 0.5 4.47198e-11 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88799 | 0.88799 | 0.88799 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096128 | 0.0096128 | 0.0096128 | 0.0 | 1.03 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.04 Other | | 0.03074 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6110 -2.773744 -2.773744 0.26353456 -0.89830504 0.99448133 0.69442739 -2.773744 0 6200 -2.7737443 -2.7737443 0.028591176 -0.0050295844 0.011947542 0.078855571 -2.7737443 0 6300 -2.7737443 -2.7737443 -0.00034212967 0.00023223314 -0.00015766488 -0.0011009573 -2.7737443 0 6389 -2.7737443 -2.7737443 -1.8859803e-05 -0.00018828137 -7.3403545e-05 0.00020510551 -2.7737443 0 Loop time of 0.798798 on 1 procs for 279 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77374402343 -2.77374434136 -2.77374434136 Force two-norm initial, final = 0.0021068 4.13555e-07 Force max component initial, final = 0.0013761 2.8381e-07 Final line search alpha, max atom move = 1 2.8381e-07 Iterations, force evaluations = 279 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75179 | 0.75179 | 0.75179 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075552 | 0.0075552 | 0.0075552 | 0.0 | 0.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.04 Other | | 0.03909 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6389 -2.7736576 -2.7736576 0.48842175 -0.40784017 0.99473688 0.87836855 -2.7736576 0 6400 -2.7736579 -2.7736579 0.04480474 0.33011917 -0.24097231 0.045267362 -2.7736579 0 6500 -2.773658 -2.773658 -0.034825124 -0.052402193 -0.023738586 -0.028334593 -2.773658 0 6600 -2.773658 -2.773658 0.0036307029 0.0046576556 0.0016247857 0.0046096673 -2.773658 0 6700 -2.773658 -2.773658 0.00031468455 -0.00045751877 0.0021933542 -0.00079178179 -2.773658 0 6800 -2.773658 -2.773658 0.00046524509 3.455016e-07 0.00033602479 0.001059365 -2.773658 0 6831 -2.773658 -2.773658 0.00094928217 0.0011046362 0.0009623057 0.00078090458 -2.773658 0 Loop time of 1.67584 on 1 procs for 442 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77365756602 -2.77365801457 -2.77365801457 Force two-norm initial, final = 0.00195262 2.39516e-06 Force max component initial, final = 0.00137647 1.52863e-06 Final line search alpha, max atom move = 1 1.52863e-06 Iterations, force evaluations = 442 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5678 | 1.5678 | 1.5678 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012269 | 0.012269 | 0.012269 | 0.0 | 0.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.03 Other | | 0.09518 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 6831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6831 -2.7735597 -2.7735597 0.35441708 -0.86536287 0.99306228 0.93555183 -2.7735597 0 6900 -2.7735602 -2.7735602 0.048649196 0.052948863 0.056443611 0.036555112 -2.7735602 0 7000 -2.7735602 -2.7735602 0.00016018312 0.00012669892 -0.0028840144 0.0032378648 -2.7735602 0 7100 -2.7735602 -2.7735602 -0.0035526991 -0.003988201 -0.0063492817 -0.00032061465 -2.7735602 0 7200 -2.7735602 -2.7735602 8.9802377e-05 0.00027461942 -0.00013831353 0.00013310124 -2.7735602 0 7300 -2.7735602 -2.7735602 2.3469094e-06 1.2103633e-06 6.7119192e-06 -8.8155428e-07 -2.7735602 0 7382 -2.7735602 -2.7735602 -4.7300636e-07 -1.0404368e-06 -5.8759509e-07 2.0901277e-07 -2.7735602 0 Loop time of 1.67011 on 1 procs for 551 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7735596833 -2.77356020875 -2.77356020875 Force two-norm initial, final = 0.00226644 1.8919e-09 Force max component initial, final = 0.00137419 1.43984e-09 Final line search alpha, max atom move = 0.5 7.19922e-10 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045578 | 0.045578 | 0.045578 | 0.0 | 2.73 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.04 Other | | 0.07565 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 7382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7382 -2.7734507 -2.7734507 0.39354783 -0.84632474 0.9876347 1.0393335 -2.7734507 0 7400 -2.7734513 -2.7734513 -0.37213901 -0.31507418 -0.29732436 -0.5040185 -2.7734513 0 7500 -2.7734513 -2.7734513 0.013335789 0.017617861 0.066747572 -0.044358065 -2.7734513 0 7600 -2.7734513 -2.7734513 0.0058189616 0.0061738309 0.0038924449 0.0073906089 -2.7734513 0 7700 -2.7734513 -2.7734513 -2.8116939e-05 -0.00040491838 4.5625499e-05 0.00027494206 -2.7734513 0 7722 -2.7734513 -2.7734513 -8.269471e-07 -0.00014274163 -2.3397273e-05 0.00016365806 -2.7734513 0 Loop time of 0.855911 on 1 procs for 340 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77345070904 -2.77345134255 -2.77345134255 Force two-norm initial, final = 0.00234069 3.0807e-07 Force max component initial, final = 0.00143825 2.26472e-07 Final line search alpha, max atom move = 1 2.26472e-07 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81763 | 0.81763 | 0.81763 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090621 | 0.0090621 | 0.0090621 | 0.0 | 1.06 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.04 Other | | 0.02879 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 7722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7722 -2.7733318 -2.7733318 0.4295716 -0.82554576 0.98091699 1.1333436 -2.7733318 0 7800 -2.7733326 -2.7733326 0.041993535 0.034987953 0.040280651 0.050712002 -2.7733326 0 7900 -2.7733326 -2.7733326 -0.0017875916 -0.0010603131 -0.0023714038 -0.0019310579 -2.7733326 0 8000 -2.7733326 -2.7733326 0.0003506208 0.00038816362 0.00035818753 0.00030551125 -2.7733326 0 8077 -2.7733326 -2.7733326 4.5059262e-08 -5.4988193e-07 3.3878153e-07 3.4627819e-07 -2.7733326 0 Loop time of 1.67798 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77333183733 -2.77333257696 -2.77333257696 Force two-norm initial, final = 0.00241045 2.75341e-08 Force max component initial, final = 0.00156838 4.44663e-09 Final line search alpha, max atom move = 0.5 2.22331e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5936 | 1.5936 | 1.5936 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 1.49 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.03 Other | | 0.05883 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 8077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8077 -2.7732042 -2.7732042 0.46159024 -0.803852 0.97214236 1.2164804 -2.7732042 0 8100 -2.773205 -2.773205 0.04773083 -0.12114821 0.0039701397 0.26037056 -2.773205 0 8200 -2.773205 -2.773205 0.0098042593 -0.0078933401 0.022667615 0.014638503 -2.773205 0 8300 -2.7732051 -2.7732051 0.0033597266 0.0010950897 0.005084237 0.003899853 -2.7732051 0 8400 -2.7732051 -2.7732051 0.0026359835 0.0016942558 0.0038127796 0.0024009151 -2.7732051 0 8500 -2.7732051 -2.7732051 -1.1667705e-05 -1.4270846e-05 -4.1491772e-05 2.0759503e-05 -2.7732051 0 8511 -2.7732051 -2.7732051 -5.8634321e-05 -8.8082016e-05 -0.00010016043 1.2339487e-05 -2.7732051 0 Loop time of 1.49925 on 1 procs for 434 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77320421184 -2.77320505251 -2.77320505251 Force two-norm initial, final = 0.00247278 1.8671e-07 Force max component initial, final = 0.00168348 1.38611e-07 Final line search alpha, max atom move = 1 1.38611e-07 Iterations, force evaluations = 434 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4089 | 1.4089 | 1.4089 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012353 | 0.012353 | 0.012353 | 0.0 | 0.82 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.03 Other | | 0.07736 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 8511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8511 -2.7730689 -2.7730689 0.4896264 -0.78189144 0.96127574 1.2894949 -2.7730689 0 8600 -2.7730699 -2.7730699 -0.045870837 -0.046109753 -0.031852767 -0.059649991 -2.7730699 0 8700 -2.7730699 -2.7730699 -0.0080768454 -0.013720875 -0.020602219 0.010092558 -2.7730699 0 8800 -2.7730699 -2.7730699 0.0037784175 -0.0020363683 0.0018578043 0.011513817 -2.7730699 0 8900 -2.7730699 -2.7730699 0.00050728669 7.5689268e-05 0.0018538739 -0.00040770306 -2.7730699 0 9000 -2.7730699 -2.7730699 0.00054177507 0.00051752644 0.00052942805 0.00057837072 -2.7730699 0 9100 -2.7730699 -2.7730699 5.7047953e-05 0.00012658586 -9.457329e-05 0.00013913129 -2.7730699 0 9164 -2.7730699 -2.7730699 0.00011302603 0.00018653565 -5.1879756e-07 0.00015306124 -2.7730699 0 Loop time of 1.95196 on 1 procs for 653 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77306894598 -2.77306988026 -2.77306988026 Force two-norm initial, final = 0.0025272 3.39329e-07 Force max component initial, final = 0.00178457 2.5817e-07 Final line search alpha, max atom move = 1 2.5817e-07 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8426 | 1.8426 | 1.8426 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046986 | 0.046986 | 0.046986 | 0.0 | 2.41 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.04 Other | | 0.06154 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 9164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9164 -2.7729271 -2.7729271 0.51408065 -0.75919358 0.94878161 1.3526539 -2.7729271 0 9200 -2.7729281 -2.7729281 -0.0072662875 0.014343436 -0.0065352908 -0.029607008 -2.7729281 0 9300 -2.7729281 -2.7729281 -0.0026234823 -0.021373855 -0.0151588 0.028662209 -2.7729281 0 9400 -2.7729281 -2.7729281 0.00034062847 -0.00017760853 0.0038842242 -0.0026847303 -2.7729281 0 9500 -2.7729281 -2.7729281 -0.00034962148 -0.00042723425 -0.00063720007 1.5569883e-05 -2.7729281 0 9600 -2.7729281 -2.7729281 -6.0128179e-05 4.817956e-05 -0.00040393127 0.00017536717 -2.7729281 0 9700 -2.7729281 -2.7729281 -2.5706815e-05 -4.516047e-05 2.114174e-05 -5.3101715e-05 -2.7729281 0 9704 -2.7729281 -2.7729281 3.25588e-05 -5.1816597e-05 0.00014665101 2.8419908e-06 -2.7729281 0 Loop time of 1.47864 on 1 procs for 540 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77292711579 -2.77292813442 -2.77292813442 Force two-norm initial, final = 0.00257286 2.16159e-07 Force max component initial, final = 0.00187203 2.02961e-07 Final line search alpha, max atom move = 1 2.02961e-07 Iterations, force evaluations = 540 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.397 | 1.397 | 1.397 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015619 | 0.015619 | 0.015619 | 0.0 | 1.06 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.04 Other | | 0.06527 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 9704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9704 -2.7727798 -2.7727798 0.53460317 -0.73674114 0.93464844 1.4059022 -2.7727798 0 9800 -2.7727808 -2.7727808 0.041591051 0.002828744 0.048950964 0.072993446 -2.7727808 0 9900 -2.7727808 -2.7727808 -0.0017708514 0.0009511688 -0.0020420209 -0.0042217021 -2.7727808 0 10000 -2.7727808 -2.7727808 0.0046798136 0.0087563388 -0.00098884848 0.0062719504 -2.7727808 0 10100 -2.7727808 -2.7727808 3.3893666e-05 -0.00016585613 0.00048684171 -0.00021930458 -2.7727808 0 10121 -2.7727808 -2.7727808 -4.6388001e-05 0.00013915259 -0.00012771135 -0.00015060524 -2.7727808 0 Loop time of 1.31398 on 1 procs for 417 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77277975415 -2.77278084654 -2.77278084654 Force two-norm initial, final = 0.0026093 3.66464e-07 Force max component initial, final = 0.00194579 2.08438e-07 Final line search alpha, max atom move = 0.5 1.04219e-07 Iterations, force evaluations = 417 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024869 | 0.024869 | 0.024869 | 0.0 | 1.89 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.05 Other | | 0.04119 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 10121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10121 -2.7726278 -2.7726278 0.55159763 -0.71368785 0.91854862 1.4499321 -2.7726278 0 10200 -2.772629 -2.772629 0.051381011 0.044985229 0.019370898 0.089786905 -2.772629 0 10300 -2.772629 -2.772629 -0.00033011767 -0.0010179555 0.00021685707 -0.00018925462 -2.772629 0 10400 -2.772629 -2.772629 7.1411646e-06 3.4468683e-05 -2.0599842e-05 7.5546532e-06 -2.772629 0 10474 -2.772629 -2.772629 -4.8998059e-07 4.1450239e-07 9.2453157e-07 -2.8089757e-06 -2.772629 0 Loop time of 0.92625 on 1 procs for 353 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77262784635 -2.77262900114 -2.77262900114 Force two-norm initial, final = 0.00263581 6.95941e-09 Force max component initial, final = 0.00200679 3.88775e-09 Final line search alpha, max atom move = 0.5 1.94387e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8666 | 0.8666 | 0.8666 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025966 | 0.025966 | 0.025966 | 0.0 | 2.80 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.04 Other | | 0.0332 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 10474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10474 -2.7724723 -2.7724723 0.56534771 -0.69087226 0.90144016 1.4854752 -2.7724723 0 10500 -2.7724735 -2.7724735 0.016065657 -0.07704231 0.043900315 0.081338966 -2.7724735 0 10600 -2.7724735 -2.7724735 0.0052961477 0.014343783 -0.002719724 0.0042643838 -2.7724735 0 10700 -2.7724735 -2.7724735 0.0084465625 0.010113287 0.0078986336 0.0073277668 -2.7724735 0 10800 -2.7724735 -2.7724735 0.0001471198 -5.7416966e-05 0.00039479366 0.00010398271 -2.7724735 0 10900 -2.7724735 -2.7724735 6.5175554e-05 7.774341e-05 7.8273023e-05 3.9510229e-05 -2.7724735 0 10916 -2.7724735 -2.7724735 -1.3672262e-05 -8.804009e-05 -1.8540967e-05 6.5564271e-05 -2.7724735 0 Loop time of 1.26483 on 1 procs for 442 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77247232788 -2.77247353256 -2.77247353256 Force two-norm initial, final = 0.00265372 1.63263e-07 Force max component initial, final = 0.00205605 1.21865e-07 Final line search alpha, max atom move = 1 1.21865e-07 Iterations, force evaluations = 442 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013264 | 0.013264 | 0.013264 | 0.0 | 1.05 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.05 Other | | 0.04195 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 10916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10916 -2.7723141 -2.7723141 0.57584278 -0.66798944 0.88290991 1.5126079 -2.7723141 0 11000 -2.7723153 -2.7723153 -0.0092184134 -0.016064355 -0.012698076 0.0011071908 -2.7723153 0 11100 -2.7723153 -2.7723153 -0.0008792922 -0.002203915 -0.00035348949 -8.0472065e-05 -2.7723153 0 11200 -2.7723153 -2.7723153 -0.00012619119 -3.0826135e-05 -0.00030894263 -3.8804807e-05 -2.7723153 0 11253 -2.7723153 -2.7723153 -1.0411048e-05 -6.3823075e-06 -1.5658829e-05 -9.1920076e-06 -2.7723153 0 Loop time of 1.11677 on 1 procs for 337 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77231408048 -2.7723153231 -2.7723153231 Force two-norm initial, final = 0.00266222 2.80619e-08 Force max component initial, final = 0.00209368 2.16745e-08 Final line search alpha, max atom move = 1 2.16745e-08 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0603 | 1.0603 | 1.0603 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095723 | 0.0095723 | 0.0095723 | 0.0 | 0.86 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.04 Other | | 0.04641 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 11253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11253 -2.7721539 -2.7721539 0.58333386 -0.6449795 0.86325488 1.5317262 -2.7721539 0 11300 -2.7721552 -2.7721552 0.013993226 0.028136629 0.040958091 -0.027115042 -2.7721552 0 11400 -2.7721552 -2.7721552 0.0044181754 0.0085424782 0.012060661 -0.0073486127 -2.7721552 0 11500 -2.7721552 -2.7721552 0.00012947513 0.00025866796 0.00029426613 -0.00016450871 -2.7721552 0 11600 -2.7721552 -2.7721552 1.8072272e-06 2.6460811e-06 2.0772405e-06 6.9836019e-07 -2.7721552 0 11613 -2.7721552 -2.7721552 1.9909666e-08 -9.4016014e-09 -5.7175213e-08 1.2630581e-07 -2.7721552 0 Loop time of 0.840365 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 = -2.77215393345 -2.77215520195 -2.77215520195 Force two-norm initial, final = 0.00266157 2.74065e-09 Force max component initial, final = 0.00212021 6.6861e-10 Final line search alpha, max atom move = 0.5 3.34305e-10 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79414 | 0.79414 | 0.79414 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01087 | 0.01087 | 0.01087 | 0.0 | 1.29 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.06 Other | | 0.03475 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 11613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11613 -2.7719927 -2.7719927 0.58799033 -0.62213942 0.84258734 1.5435231 -2.7719927 0 11700 -2.7719939 -2.7719939 0.00013577655 -0.0017962368 0.0015082401 0.00069532627 -2.7719939 0 11800 -2.7719939 -2.7719939 -7.0899694e-05 0.000227314 -0.00038769974 -5.2313343e-05 -2.7719939 0 11900 -2.7719939 -2.7719939 2.1414915e-05 2.2942114e-05 -4.7634959e-07 4.177898e-05 -2.7719939 0 11968 -2.7719939 -2.7719939 -4.0217998e-09 -1.0217315e-07 3.5158683e-08 5.4949063e-08 -2.7719939 0 Loop time of 1.12072 on 1 procs for 355 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77199266237 -2.77199394514 -2.77199394514 Force two-norm initial, final = 0.00265248 4.96753e-09 Force max component initial, final = 0.00213662 1.10575e-09 Final line search alpha, max atom move = 0.5 5.52875e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012005 | 0.012005 | 0.012005 | 0.0 | 1.07 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.05 Other | | 0.03549 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 11968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11968 -2.771831 -2.771831 0.58997241 -0.59944283 0.82099323 1.5483668 -2.771831 0 12000 -2.7718322 -2.7718322 -0.063121899 -0.1222819 -0.02003454 -0.047049257 -2.7718322 0 12100 -2.7718323 -2.7718323 -0.00095332414 -0.00094186403 -0.00028840527 -0.0016297031 -2.7718323 0 12200 -2.7718323 -2.7718323 -7.8031149e-06 -0.00011919828 0.00019067101 -9.4882072e-05 -2.7718323 0 12250 -2.7718323 -2.7718323 7.371328e-06 9.8128757e-05 -5.4001743e-05 -2.201303e-05 -2.7718323 0 Loop time of 0.633818 on 1 procs for 282 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 = -2.77183099015 -2.7718322761 -2.7718322761 Force two-norm initial, final = 0.00263519 2.10666e-07 Force max component initial, final = 0.0021434 1.35848e-07 Final line search alpha, max atom move = 1 1.35848e-07 Iterations, force evaluations = 282 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59948 | 0.59948 | 0.59948 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079308 | 0.0079308 | 0.0079308 | 0.0 | 1.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.11 Other | | 0.02566 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 12250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12250 -2.7716696 -2.7716696 0.5894744 -0.57682072 0.79854228 1.5467016 -2.7716696 0 12300 -2.7716709 -2.7716709 0.0057872477 -0.0025741095 -0.0078098967 0.027745749 -2.7716709 0 12400 -2.7716709 -2.7716709 -0.0019612045 -0.0020161783 -0.013682326 0.0098148911 -2.7716709 0 12500 -2.7716709 -2.7716709 -1.8923102e-05 -1.721927e-05 -4.7709588e-05 8.159553e-06 -2.7716709 0 Loop time of 0.737138 on 1 procs for 250 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7716695878 -2.77167086676 -2.77167086676 Force two-norm initial, final = 0.00261007 9.63339e-08 Force max component initial, final = 0.00214117 6.6048e-08 Final line search alpha, max atom move = 1 6.6048e-08 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69162 | 0.69162 | 0.69162 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020115 | 0.020115 | 0.020115 | 0.0 | 2.73 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.05 Other | | 0.02502 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 12500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12500 -2.7715091 -2.7715091 0.58662412 -0.55460994 0.77544416 1.5390381 -2.7715091 0 12600 -2.7715103 -2.7715103 0.078495623 0.03391639 0.1022308 0.099339682 -2.7715103 0 12700 -2.7715103 -2.7715103 -0.0016239376 0.0015784146 -0.004554351 -0.0018958765 -2.7715103 0 12800 -2.7715103 -2.7715103 -0.00026869746 -0.0027618191 -0.0001210715 0.0020767982 -2.7715103 0 12900 -2.7715103 -2.7715103 -0.00012044937 0.00048881155 0.00055073487 -0.0014008945 -2.7715103 0 13000 -2.7715103 -2.7715103 -2.1598374e-05 -5.64845e-05 1.1265364e-06 -9.4371578e-06 -2.7715103 0 13007 -2.7715103 -2.7715103 5.6207722e-05 6.3597417e-06 4.9146326e-06 0.00015734879 -2.7715103 0 Loop time of 1.6948 on 1 procs for 507 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77150907732 -2.77151033918 -2.77151033918 Force two-norm initial, final = 0.00257782 2.23166e-07 Force max component initial, final = 0.00213064 2.17832e-07 Final line search alpha, max atom move = 1 2.17832e-07 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.04 Other | | 0.06861 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 13007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13007 -2.77135 -2.77135 0.58172612 -0.5324835 0.75178175 1.5258801 -2.77135 0 13100 -2.7713513 -2.7713513 -0.009078839 -0.014058206 -0.0082180644 -0.0049602463 -2.7713513 0 13200 -2.7713513 -2.7713513 0.00074364109 0.0014651857 0.00037801097 0.0003877266 -2.7713513 0 13300 -2.7713513 -2.7713513 4.3227287e-05 0.00013015449 -7.6987877e-05 7.6515242e-05 -2.7713513 0 13367 -2.7713513 -2.7713513 -5.7016506e-08 1.1099366e-07 -3.065218e-07 2.4478622e-08 -2.7713513 0 Loop time of 1.28992 on 1 procs for 360 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77135003092 -2.77135126742 -2.77135126742 Force two-norm initial, final = 0.00253886 1.56398e-08 Force max component initial, final = 0.0021125 3.55206e-09 Final line search alpha, max atom move = 0.5 1.77603e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035149 | 0.035149 | 0.035149 | 0.0 | 2.72 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.00 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.03 Other | | 0.06403 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 13367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13367 -2.771193 -2.771193 0.57470491 -0.51062408 0.72753126 1.5072075 -2.771193 0 13400 -2.7711942 -2.7711942 -0.028819722 -0.16647509 -0.02852978 0.10854571 -2.7711942 0 13500 -2.7711942 -2.7711942 0.015671506 0.024890366 0.0057023422 0.016421808 -2.7711942 0 13600 -2.7711942 -2.7711942 -0.00076037844 0.0063583434 -0.0077563104 -0.00088316838 -2.7711942 0 13700 -2.7711942 -2.7711942 -0.0038931288 -0.0028980143 -0.0046972847 -0.0040840875 -2.7711942 0 13800 -2.7711942 -2.7711942 -0.00099753343 -0.001215437 -0.002451723 0.00067455969 -2.7711942 0 13900 -2.7711942 -2.7711942 8.6157051e-05 0.00043931186 0.00014510311 -0.00032594382 -2.7711942 0 13947 -2.7711942 -2.7711942 2.6410527e-05 8.00088e-05 0.00011740727 -0.00011818449 -2.7711942 0 Loop time of 1.75098 on 1 procs for 580 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77119297663 -2.77119417976 -2.77119417976 Force two-norm initial, final = 0.00249313 2.72871e-07 Force max component initial, final = 0.00208673 1.63625e-07 Final line search alpha, max atom move = 1 1.63625e-07 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6503 | 1.6503 | 1.6503 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016664 | 0.016664 | 0.016664 | 0.0 | 0.95 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.04 Other | | 0.08321 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 13947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13947 -2.7710384 -2.7710384 0.56592875 -0.48892905 0.70295232 1.483763 -2.7710384 0 14000 -2.7710395 -2.7710395 0.021686011 -0.005537914 0.084111095 -0.013515148 -2.7710395 0 14100 -2.7710396 -2.7710396 0.0049783466 0.0041842737 0.0060471771 0.004703589 -2.7710396 0 14200 -2.7710396 -2.7710396 0.0023675039 0.007049925 -0.0046260794 0.0046786661 -2.7710396 0 14300 -2.7710396 -2.7710396 -0.0001687679 0.00091418689 -0.0016110817 0.00019059108 -2.7710396 0 14400 -2.7710396 -2.7710396 -4.0282997e-05 -4.6643831e-05 -1.3719389e-05 -6.0485771e-05 -2.7710396 0 14500 -2.7710396 -2.7710396 1.5617851e-06 2.8110015e-06 -3.6095249e-07 2.2353062e-06 -2.7710396 0 14600 -2.7710396 -2.7710396 3.9293509e-08 5.8824763e-08 3.5444674e-09 5.5511297e-08 -2.7710396 0 14653 -2.7710396 -2.7710396 -6.8373471e-11 -3.3936375e-10 2.9687634e-10 -1.6263301e-10 -2.7710396 0 Loop time of 2.7892 on 1 procs for 706 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77103839784 -2.771039561 -2.771039561 Force two-norm initial, final = 0.00244157 1.07276e-11 Force max component initial, final = 0.00205434 2.59398e-12 Final line search alpha, max atom move = 0.5 1.29699e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7004 | 2.7004 | 2.7004 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.74 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.03 Other | | 0.06707 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 14653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14653 -2.7708867 -2.7708867 0.55540634 -0.46765151 0.67775521 1.4561153 -2.7708867 0 14700 -2.7708878 -2.7708878 0.060880278 0.061236004 0.088525583 0.032879247 -2.7708878 0 14800 -2.7708879 -2.7708879 -0.024454781 -0.017644002 -0.016880395 -0.038839945 -2.7708879 0 14900 -2.7708879 -2.7708879 0.0020788705 -0.0013897873 -0.0015957798 0.0092221787 -2.7708879 0 15000 -2.7708879 -2.7708879 0.0015787966 0.0049254907 0.0038817764 -0.0040708772 -2.7708879 0 15100 -2.7708879 -2.7708879 -0.00014740853 -0.0002383097 -5.1546734e-05 -0.00015236915 -2.7708879 0 15154 -2.7708879 -2.7708879 -0.00043972876 -0.0005765616 -0.00036603707 -0.00037658761 -2.7708879 0 Loop time of 2.26299 on 1 procs for 501 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77088673758 -2.77088785491 -2.77088785491 Force two-norm initial, final = 0.0023847 1.0815e-06 Force max component initial, final = 0.00201613 7.98348e-07 Final line search alpha, max atom move = 1 7.98348e-07 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.137 | 2.137 | 2.137 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0309 | 0.0309 | 0.0309 | 0.0 | 1.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.03 Other | | 0.09441 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 15154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15154 -2.7707384 -2.7707384 0.54291444 -0.44713242 0.65198898 1.4238868 -2.7707384 0 15200 -2.7707394 -2.7707394 0.036337258 -0.047943205 -0.030025664 0.18698064 -2.7707394 0 15300 -2.7707395 -2.7707395 -0.014838935 -0.021076307 -0.011704964 -0.011735534 -2.7707395 0 15400 -2.7707395 -2.7707395 -0.00063458093 0.0043278336 -0.0003198995 -0.0059116769 -2.7707395 0 15500 -2.7707395 -2.7707395 0.00043839473 0.00029632142 0.00069076822 0.00032809454 -2.7707395 0 15600 -2.7707395 -2.7707395 0.00021083521 0.0001084306 0.00032965776 0.00019441729 -2.7707395 0 15700 -2.7707395 -2.7707395 2.3074636e-05 -2.0160087e-05 2.7439261e-05 6.1944734e-05 -2.7707395 0 15800 -2.7707395 -2.7707395 -5.9941954e-06 -7.0519759e-06 -1.3033535e-05 2.1029244e-06 -2.7707395 0 15900 -2.7707395 -2.7707395 -9.617847e-07 -1.3431816e-06 -6.7680948e-06 5.2259223e-06 -2.7707395 0 16000 -2.7707395 -2.7707395 -1.6196739e-07 -4.8985177e-07 -4.2732732e-07 4.3127691e-07 -2.7707395 0 16100 -2.7707395 -2.7707395 -9.1275191e-08 -2.8997164e-07 -7.3412983e-08 8.9559053e-08 -2.7707395 0 16200 -2.7707395 -2.7707395 -6.1310079e-09 -2.0028793e-08 -2.1098455e-09 3.7456152e-09 -2.7707395 0 16231 -2.7707395 -2.7707395 -7.434891e-11 -2.9690004e-10 -2.2560584e-11 9.6413897e-11 -2.7707395 0 Loop time of 3.88326 on 1 procs for 1077 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77073840012 -2.77073946672 -2.77073946672 Force two-norm initial, final = 0.00232224 1.77703e-12 Force max component initial, final = 0.00197158 4.11122e-13 Final line search alpha, max atom move = 0.5 2.05561e-13 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6726 | 3.6726 | 3.6726 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074113 | 0.074113 | 0.074113 | 0.0 | 1.91 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.03 Other | | 0.1351 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 16231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16231 -2.7705938 -2.7705938 0.52987427 -0.4257229 0.62668944 1.3886563 -2.7705938 0 16300 -2.7705947 -2.7705947 0.0099498654 0.0061758488 -0.0067585666 0.030432314 -2.7705947 0 16400 -2.7705948 -2.7705948 -0.0075377576 -0.0070886008 -0.0016355376 -0.013889135 -2.7705948 0 16500 -2.7705948 -2.7705948 0.0077976899 0.01156117 0.0070581502 0.00477375 -2.7705948 0 16600 -2.7705948 -2.7705948 0.00013497508 -0.00032069908 0.00021655494 0.00050906937 -2.7705948 0 16700 -2.7705948 -2.7705948 -0.00045014505 -0.00067426005 -0.0003273399 -0.0003488352 -2.7705948 0 16800 -2.7705948 -2.7705948 -2.8793491e-05 3.2486692e-07 -4.8291338e-05 -3.8414003e-05 -2.7705948 0 16900 -2.7705948 -2.7705948 -5.5178099e-07 -7.0684663e-07 1.9190879e-06 -2.8675842e-06 -2.7705948 0 16947 -2.7705948 -2.7705948 -3.4096697e-08 5.8177043e-08 3.9946153e-08 -2.0041329e-07 -2.7705948 0 Loop time of 2.32953 on 1 procs for 716 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77059375396 -2.7705947656 -2.7705947656 Force two-norm initial, final = 0.00225597 5.55941e-10 Force max component initial, final = 0.00192286 2.77509e-10 Final line search alpha, max atom move = 0.5 1.38755e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2084 | 2.2084 | 2.2084 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035558 | 0.035558 | 0.035558 | 0.0 | 1.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.03 Other | | 0.08459 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 16947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16947 -2.7704531 -2.7704531 0.5150886 -0.40515201 0.60080939 1.3496084 -2.7704531 0 17000 -2.770454 -2.770454 -0.013951458 -0.033662507 -0.015192947 0.00700108 -2.770454 0 17100 -2.7704541 -2.7704541 0.0023436234 0.0072617725 0.0054135823 -0.0056444845 -2.7704541 0 17200 -2.7704541 -2.7704541 -0.0006500139 -0.0034964056 -0.0049480195 0.0064943834 -2.7704541 0 17300 -2.7704541 -2.7704541 -0.00041437299 0.0052188135 -0.0040624601 -0.0023994723 -2.7704541 0 17369 -2.7704541 -2.7704541 0.00036406044 0.00018557395 0.0005700048 0.00033660257 -2.7704541 0 Loop time of 1.32333 on 1 procs for 422 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77045313357 -2.77045408715 -2.77045408715 Force two-norm initial, final = 0.00218499 1.05804e-06 Force max component initial, final = 0.00186886 7.89327e-07 Final line search alpha, max atom move = 1 7.89327e-07 Iterations, force evaluations = 422 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027936 | 0.027936 | 0.027936 | 0.0 | 2.11 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.065 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 17369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17369 -2.7703168 -2.7703168 0.49947528 -0.38465502 0.57532967 1.3077512 -2.7703168 0 17400 -2.7703177 -2.7703177 0.031320498 0.019136665 0.044019877 0.030804952 -2.7703177 0 17500 -2.7703177 -2.7703177 0.026366009 0.017247799 0.02922171 0.032628519 -2.7703177 0 17600 -2.7703177 -2.7703177 0.020061807 0.01140331 0.02893455 0.019847562 -2.7703177 0 17700 -2.7703177 -2.7703177 0.014477913 0.0095323161 0.017994242 0.015907182 -2.7703177 0 17800 -2.7703177 -2.7703177 0.0078446626 0.013888776 0.0037505092 0.005894703 -2.7703177 0 17900 -2.7703177 -2.7703177 0.00016869395 0.00014269488 0.00028275703 8.0629947e-05 -2.7703177 0 18000 -2.7703177 -2.7703177 1.2829082e-06 1.6091684e-07 3.7872154e-06 -9.9407556e-08 -2.7703177 0 18100 -2.7703177 -2.7703177 -1.5679356e-07 -8.5986849e-08 -2.2923526e-07 -1.5515857e-07 -2.7703177 0 18200 -2.7703177 -2.7703177 3.8217765e-08 -4.927879e-08 9.5798044e-08 6.8134039e-08 -2.7703177 0 18300 -2.7703177 -2.7703177 8.5568247e-09 4.4309943e-08 -1.2604589e-08 -6.0348801e-09 -2.7703177 0 18350 -2.7703177 -2.7703177 1.1530206e-08 1.9661366e-10 1.9663235e-08 1.473077e-08 -2.7703177 0 Loop time of 3.40058 on 1 procs for 981 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77031684233 -2.77031773575 -2.77031773575 Force two-norm initial, final = 0.00211071 3.48544e-11 Force max component initial, final = 0.00181095 2.723e-11 Final line search alpha, max atom move = 1 2.723e-11 Iterations, force evaluations = 981 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2399 | 3.2399 | 3.2399 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057131 | 0.057131 | 0.057131 | 0.0 | 1.68 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.04 Other | | 0.1021 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 18350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18350 -2.7701852 -2.7701852 0.482045 -0.36478102 0.54857565 1.2623404 -2.7701852 0 18400 -2.770186 -2.770186 0.34412678 0.21286775 0.43016602 0.38934656 -2.770186 0 18500 -2.7701863 -2.7701863 0.073525895 0.072057852 0.146119 0.0024008323 -2.7701863 0 18600 -2.7701863 -2.7701863 0.0068155045 -0.0055470897 0.0011019303 0.024891673 -2.7701863 0 18664 -2.7701863 -2.7701863 -0.00024165459 -0.00016605843 -0.00040787606 -0.00015102928 -2.7701863 0 Loop time of 1.03089 on 1 procs for 314 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77018515579 -2.77018634733 -2.77018634733 Force two-norm initial, final = 0.00203158 6.67829e-07 Force max component initial, final = 0.00174812 5.64877e-07 Final line search alpha, max atom move = 1 5.64877e-07 Iterations, force evaluations = 314 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98216 | 0.98216 | 0.98216 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010233 | 0.010233 | 0.010233 | 0.0 | 0.99 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.04 Other | | 0.03805 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 18664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18664 -2.7700598 -2.7700598 0.46083058 -0.34256549 0.51878168 1.2062756 -2.7700598 0 18700 -2.7700605 -2.7700605 -0.02207403 0.052707814 -0.044057353 -0.074872552 -2.7700605 0 18800 -2.7700605 -2.7700605 0.0073081898 0.0032373875 0.0082793526 0.010407829 -2.7700605 0 18900 -2.7700605 -2.7700605 -0.00096073246 -0.007512706 -0.0022168878 0.0068473964 -2.7700605 0 19000 -2.7700605 -2.7700605 -0.00086659179 -0.00073017095 -0.00098286407 -0.00088674036 -2.7700605 0 19100 -2.7700605 -2.7700605 6.8545187e-05 -0.00029365811 -0.00017426098 0.00067355465 -2.7700605 0 19200 -2.7700605 -2.7700605 5.3982392e-05 -3.7466664e-05 0.00010530686 9.4106983e-05 -2.7700605 0 19256 -2.7700605 -2.7700605 0.00012247937 0.00018471506 6.1213151e-05 0.0001215099 -2.7700605 0 Loop time of 2.44105 on 1 procs for 592 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77005975182 -2.77006051413 -2.77006051413 Force two-norm initial, final = 0.0019366 3.21577e-07 Force max component initial, final = 0.00167059 2.55825e-07 Final line search alpha, max atom move = 1 2.55825e-07 Iterations, force evaluations = 592 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2785 | 2.2785 | 2.2785 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028633 | 0.028633 | 0.028633 | 0.0 | 1.17 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.03 Other | | 0.1331 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 19256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19256 -2.769939 -2.769939 0.44233559 -0.32274436 0.49306716 1.156684 -2.769939 0 19300 -2.7699397 -2.7699397 0.086408767 0.098142127 0.029901363 0.13118281 -2.7699397 0 19400 -2.7699397 -2.7699397 -0.00038495115 -0.0014982768 -0.0012254153 0.0015688387 -2.7699397 0 19500 -2.7699397 -2.7699397 -0.0027428235 -0.0018122093 -0.003105268 -0.0033109931 -2.7699397 0 19600 -2.7699397 -2.7699397 4.821216e-06 2.4792237e-05 2.7530032e-05 -3.7858621e-05 -2.7699397 0 19621 -2.7699397 -2.7699397 5.8654196e-05 0.00010695891 9.2235803e-05 -2.3232128e-05 -2.7699397 0 Loop time of 1.56223 on 1 procs for 365 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76993903613 -2.7699397357 -2.7699397357 Force two-norm initial, final = 0.00185271 2.32869e-07 Force max component initial, final = 0.00160196 1.48139e-07 Final line search alpha, max atom move = 0.5 7.40696e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4756 | 1.4756 | 1.4756 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010158 | 0.010158 | 0.010158 | 0.0 | 0.65 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.03 Other | | 0.07599 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 19621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19621 -2.7698236 -2.7698236 0.42260457 -0.30358145 0.46687174 1.1045234 -2.7698236 0 19700 -2.7698242 -2.7698242 0.0068884213 -0.016253171 0.027789078 0.0091293565 -2.7698242 0 19800 -2.7698242 -2.7698242 -0.0023880376 0.0014404629 -0.00026006868 -0.008344507 -2.7698242 0 19900 -2.7698242 -2.7698242 -0.00028649541 -0.0002792552 -0.00032832868 -0.00025190236 -2.7698242 0 19969 -2.7698242 -2.7698242 1.3933379e-06 -3.4238623e-06 3.2480164e-06 4.3558596e-06 -2.7698242 0 Loop time of 1.05454 on 1 procs for 348 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76982357522 -2.76982421262 -2.76982421262 Force two-norm initial, final = 0.00176557 1.04754e-08 Force max component initial, final = 0.00152976 6.03282e-09 Final line search alpha, max atom move = 1 6.03282e-09 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99809 | 0.99809 | 0.99809 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098035 | 0.0098035 | 0.0098035 | 0.0 | 0.93 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.04 Other | | 0.04617 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 19969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19969 -2.7697135 -2.7697135 0.40214726 -0.28466899 0.44053123 1.0505795 -2.7697135 0 20000 -2.7697141 -2.7697141 -0.052123568 -0.033096912 -0.12077735 -0.0024964372 -2.7697141 0 20100 -2.7697141 -2.7697141 -0.019609311 -0.0046530616 -0.038879434 -0.015295436 -2.7697141 0 20200 -2.7697141 -2.7697141 -0.0026726962 0.0016852101 -0.005264967 -0.0044383318 -2.7697141 0 20300 -2.7697141 -2.7697141 -0.00018450378 -0.00018494122 0.00010608683 -0.00047465694 -2.7697141 0 20400 -2.7697141 -2.7697141 0.00033644376 0.00017279994 0.0013661428 -0.00052961145 -2.7697141 0 20500 -2.7697141 -2.7697141 6.5276124e-05 5.3302428e-05 6.3704615e-05 7.8821329e-05 -2.7697141 0 20600 -2.7697141 -2.7697141 1.2374023e-05 4.5278192e-06 -4.2444936e-05 7.5039187e-05 -2.7697141 0 20675 -2.7697141 -2.7697141 -3.6814e-10 3.3135308e-07 -1.0474833e-07 -2.2770917e-07 -2.7697141 0 Loop time of 2.08899 on 1 procs for 706 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76971354935 -2.76971412489 -2.76971412489 Force two-norm initial, final = 0.00167614 7.80634e-09 Force max component initial, final = 0.00145509 1.30462e-09 Final line search alpha, max atom move = 0.5 6.52312e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0046 | 2.0046 | 2.0046 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 0.96 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.05 Other | | 0.0631 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20675 -2.7696091 -2.7696091 0.38108843 -0.26585277 0.41427333 0.99484472 -2.7696091 0 20700 -2.7696096 -2.7696096 0.0013965606 0.0020467002 0.0017476618 0.00039531985 -2.7696096 0 20800 -2.7696096 -2.7696096 -0.00048612359 9.6098737e-05 -1.4712636e-05 -0.0015397569 -2.7696096 0 20900 -2.7696096 -2.7696096 0.00014223965 0.00022530827 0.00065337033 -0.00045195964 -2.7696096 0 21000 -2.7696096 -2.7696096 5.4497612e-05 6.1538603e-05 6.4899903e-05 3.7054329e-05 -2.7696096 0 21028 -2.7696096 -2.7696096 4.0360361e-08 6.6554448e-07 -4.0788421e-07 -1.3657919e-07 -2.7696096 0 Loop time of 1.22213 on 1 procs for 353 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76960911815 -2.76960963357 -2.76960963357 Force two-norm initial, final = 0.00158449 2.46284e-09 Force max component initial, final = 0.00137793 9.21856e-10 Final line search alpha, max atom move = 0.5 4.60928e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029671 | 0.029671 | 0.029671 | 0.0 | 2.43 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.03 Other | | 0.04253 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21028 -2.7695104 -2.7695104 0.3594391 -0.24723857 0.38802863 0.93752724 -2.7695104 0 21100 -2.7695109 -2.7695109 -0.031374961 -0.032793953 -0.029038786 -0.032292142 -2.7695109 0 21200 -2.7695109 -2.7695109 -0.0038841303 -0.0059498383 -0.0069252571 0.0012227043 -2.7695109 0 21298 -2.7695109 -2.7695109 3.1493598e-05 9.8759806e-05 0.0001661255 -0.00017040451 -2.7695109 0 Loop time of 0.547497 on 1 procs for 270 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 = -2.76951042535 -2.76951088246 -2.76951088246 Force two-norm initial, final = 0.00149089 3.73328e-07 Force max component initial, final = 0.00129857 2.36027e-07 Final line search alpha, max atom move = 1 2.36027e-07 Iterations, force evaluations = 270 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51701 | 0.51701 | 0.51701 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071814 | 0.0071814 | 0.0071814 | 0.0 | 1.31 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.06 Other | | 0.02295 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 21298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21298 -2.7694176 -2.7694176 0.33729124 -0.22871435 0.36197329 0.87861478 -2.7694176 0 21300 -2.7694176 -2.7694176 0.055757978 0.15657233 0.080738604 -0.070036998 -2.7694176 0 21400 -2.769418 -2.769418 -0.021662664 -0.034086312 -0.026497325 -0.004404357 -2.769418 0 21500 -2.769418 -2.769418 0.0018403417 0.0073442287 0.0032131177 -0.0050363213 -2.769418 0 21600 -2.769418 -2.769418 0.00052564303 -0.0011957075 -0.00077272236 0.003545359 -2.769418 0 21700 -2.769418 -2.769418 -0.00042124645 -0.00053823736 -0.0017720045 0.0010465025 -2.769418 0 21800 -2.769418 -2.769418 -7.7285596e-05 -0.00013541243 -0.00010963349 1.3189126e-05 -2.769418 0 21830 -2.769418 -2.769418 8.9324678e-05 6.6669146e-05 0.00012373644 7.7568448e-05 -2.769418 0 Loop time of 1.4553 on 1 procs for 532 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76941759843 -2.76941799951 -2.76941799951 Force two-norm initial, final = 0.00139538 2.26433e-07 Force max component initial, final = 0.001217 1.71395e-07 Final line search alpha, max atom move = 1 1.71395e-07 Iterations, force evaluations = 532 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3725 | 1.3725 | 1.3725 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 0.99 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.04 Other | | 0.06766 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 21830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21830 -2.7693308 -2.7693308 0.31469707 -0.21049682 0.33574134 0.81884669 -2.7693308 0 21900 -2.7693311 -2.7693311 0.015021809 0.014693343 0.024705455 0.0056666295 -2.7693311 0 22000 -2.7693311 -2.7693311 -0.00079618296 -0.0026232395 0.002457295 -0.0022226044 -2.7693311 0 22100 -2.7693311 -2.7693311 -0.0024009662 -0.0043185634 -0.0032284354 0.00034410027 -2.7693311 0 22200 -2.7693311 -2.7693311 2.5462328e-06 5.8473277e-06 1.8168724e-05 -1.6377353e-05 -2.7693311 0 22215 -2.7693311 -2.7693311 -7.3158893e-06 -1.2182432e-05 -3.9568887e-06 -5.8083471e-06 -2.7693311 0 Loop time of 1.20764 on 1 procs for 385 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76933075048 -2.76933109821 -2.76933109821 Force two-norm initial, final = 0.00129874 2.25517e-08 Force max component initial, final = 0.00113424 1.68751e-08 Final line search alpha, max atom move = 0.5 8.43757e-09 Iterations, force evaluations = 385 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 2.19 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.03 Other | | 0.04474 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 22215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22215 -2.76925 -2.76925 0.2915283 -0.19249072 0.30946338 0.75761225 -2.76925 0 22300 -2.7692503 -2.7692503 -0.022796872 -0.05321825 0.0010583325 -0.016230699 -2.7692503 0 22400 -2.7692503 -2.7692503 -0.00034493468 0.0036376013 -0.003629423 -0.0010429824 -2.7692503 0 22500 -2.7692503 -2.7692503 0.0006851971 -0.00033030778 0.0015516053 0.00083429374 -2.7692503 0 22595 -2.7692503 -2.7692503 -1.0376028e-05 -2.1686804e-05 -4.3781833e-05 3.4340552e-05 -2.7692503 0 Loop time of 1.61623 on 1 procs for 380 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76924998152 -2.76925027882 -2.76925027882 Force two-norm initial, final = 0.00120028 2.38872e-07 Force max component initial, final = 0.00104944 6.06473e-08 Final line search alpha, max atom move = 0.5 3.03236e-08 Iterations, force evaluations = 380 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5373 | 1.5373 | 1.5373 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043963 | 0.043963 | 0.043963 | 0.0 | 2.72 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.03 Other | | 0.03446 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 22595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22595 -2.7691754 -2.7691754 0.26808168 -0.174568 0.2833176 0.69549545 -2.7691754 0 22600 -2.7691756 -2.7691756 -0.0022581692 0.023870197 0.0092774974 -0.039922202 -2.7691756 0 22700 -2.7691756 -2.7691756 0.0011010154 0.0016195499 -0.00057415165 0.0022576479 -2.7691756 0 22800 -2.7691756 -2.7691756 -3.0475985e-05 -8.7203953e-05 -0.00011433328 0.00011010927 -2.7691756 0 22900 -2.7691756 -2.7691756 -1.9225019e-07 -6.8521825e-07 -3.176455e-07 4.2611318e-07 -2.7691756 0 22968 -2.7691756 -2.7691756 1.6113757e-09 -5.0540898e-08 2.5261322e-08 3.0113703e-08 -2.7691756 0 Loop time of 1.60459 on 1 procs for 373 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76917537952 -2.76917562951 -2.76917562951 Force two-norm initial, final = 0.00110074 1.39938e-10 Force max component initial, final = 0.000963414 7.00119e-11 Final line search alpha, max atom move = 1 7.00119e-11 Iterations, force evaluations = 373 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 2.50 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.02 Other | | 0.1251 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 22968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22968 -2.7691072 -2.7691072 -0.1115342 -0.70850089 -0.13420765 0.50810593 -2.7691072 0 23000 -2.7691074 -2.7691074 0.045076041 0.018475512 0.041222037 0.075530574 -2.7691074 0 23100 -2.7691074 -2.7691074 -0.013367715 -0.029966752 0.0059230498 -0.016059443 -2.7691074 0 23200 -2.7691074 -2.7691074 -0.0004426514 -0.0058751017 0.0056491756 -0.0011020281 -2.7691074 0 23300 -2.7691074 -2.7691074 0.0014818961 0.0002812123 0.0028885929 0.001275883 -2.7691074 0 23400 -2.7691074 -2.7691074 0.00026075679 -1.8476143e-06 0.00051040251 0.00027371548 -2.7691074 0 23500 -2.7691074 -2.7691074 3.9790854e-06 8.8613222e-06 2.1140983e-06 9.6183588e-07 -2.7691074 0 23600 -2.7691074 -2.7691074 4.3887035e-08 -1.2942695e-08 2.7083019e-08 1.1752078e-07 -2.7691074 0 23644 -2.7691074 -2.7691074 3.6469748e-08 8.8204749e-08 3.2608283e-08 -1.140379e-08 -2.7691074 0 Loop time of 2.86731 on 1 procs for 676 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76910723104 -2.7691073744 -2.7691073744 Force two-norm initial, final = 0.00123727 1.32052e-10 Force max component initial, final = 0.000981447 1.22187e-10 Final line search alpha, max atom move = 1 1.22187e-10 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7078 | 2.7078 | 2.7078 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034599 | 0.034599 | 0.034599 | 0.0 | 1.21 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.03 Other | | 0.124 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 23644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23644 -2.7690475 -2.7690475 0.21694426 -0.14309406 0.22634427 0.56758256 -2.7690475 0 23700 -2.7690477 -2.7690477 -0.020822771 -0.00038457244 -0.076786543 0.014702802 -2.7690477 0 23800 -2.7690477 -2.7690477 -0.012710393 -0.010279243 -0.01392763 -0.013924305 -2.7690477 0 23900 -2.7690477 -2.7690477 -0.00036570235 0.00021646385 0.0027041157 -0.0040176866 -2.7690477 0 24000 -2.7690477 -2.7690477 -0.00051839459 -0.00051813424 -0.00051789218 -0.00051915737 -2.7690477 0 Loop time of 1.48703 on 1 procs for 356 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76904753536 -2.76904770119 -2.76904770119 Force two-norm initial, final = 0.00089597 1.32113e-06 Force max component initial, final = 0.000786236 7.19155e-07 Final line search alpha, max atom move = 1 7.19155e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010191 | 0.010191 | 0.010191 | 0.0 | 0.69 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.03 Other | | 0.04744 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 24000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24000 -2.7689943 -2.7689943 0.19207072 -0.12605853 0.19977123 0.50249947 -2.7689943 0 24100 -2.7689944 -2.7689944 -0.022210149 -0.022729712 -0.02076753 -0.023133206 -2.7689944 0 24200 -2.7689944 -2.7689944 0.0007044124 0.0061031084 -0.0016873656 -0.0023025056 -2.7689944 0 24300 -2.7689944 -2.7689944 0.0020723739 0.00078030124 0.0038078597 0.0016289609 -2.7689944 0 24400 -2.7689944 -2.7689944 -0.00037485635 -0.000960234 -0.0001716858 7.3507523e-06 -2.7689944 0 24500 -2.7689944 -2.7689944 6.2880135e-05 0.0002018956 2.6724128e-05 -3.9979324e-05 -2.7689944 0 24600 -2.7689944 -2.7689944 -3.9213592e-06 -1.7520821e-05 -1.8255115e-06 7.5822544e-06 -2.7689944 0 24700 -2.7689944 -2.7689944 5.0130617e-08 4.3241283e-07 3.9956247e-08 -3.2197723e-07 -2.7689944 0 24754 -2.7689944 -2.7689944 9.3043027e-09 -3.7152422e-09 4.0045184e-08 -8.4170337e-09 -2.7689944 0 Loop time of 2.51668 on 1 procs for 754 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76899430128 -2.76899443141 -2.76899443141 Force two-norm initial, final = 0.000792723 7.41999e-11 Force max component initial, final = 0.000696091 5.54734e-11 Final line search alpha, max atom move = 0.5 2.77367e-11 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3846 | 2.3846 | 2.3846 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 1.40 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.09578 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 24754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24754 -2.7689475 -2.7689475 0.16802511 -0.10809094 0.17428191 0.43788435 -2.7689475 0 24800 -2.7689476 -2.7689476 0.033270227 0.036539832 0.033042016 0.030228834 -2.7689476 0 24900 -2.7689476 -2.7689476 -0.00058607258 0.0048483462 -0.0098632034 0.0032566395 -2.7689476 0 25000 -2.7689476 -2.7689476 -0.00095769765 -0.00066903295 -0.0014823988 -0.00072166119 -2.7689476 0 25100 -2.7689476 -2.7689476 -8.5671331e-05 0.00040807169 2.1149958e-05 -0.00068623564 -2.7689476 0 25200 -2.7689476 -2.7689476 0.00071807437 0.00064695496 0.00077563623 0.00073163192 -2.7689476 0 25300 -2.7689476 -2.7689476 4.6529215e-05 9.7032564e-05 7.7488349e-05 -3.4933268e-05 -2.7689476 0 25400 -2.7689476 -2.7689476 -3.1497695e-05 2.8697618e-05 8.9662733e-06 -0.00013215698 -2.7689476 0 25433 -2.7689476 -2.7689476 1.5622295e-05 1.0419761e-05 1.7196095e-05 1.9251028e-05 -2.7689476 0 Loop time of 2.13786 on 1 procs for 679 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76894751625 -2.76894761449 -2.76894761449 Force two-norm initial, final = 0.000690208 4.01984e-08 Force max component initial, final = 0.00060659 2.66679e-08 Final line search alpha, max atom move = 1 2.66679e-08 Iterations, force evaluations = 679 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0411 | 2.0411 | 2.0411 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 0.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.04 Other | | 0.07657 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 25433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25433 -2.7689072 -2.7689072 0.14330369 -0.090724159 0.14833943 0.37229578 -2.7689072 0 25500 -2.7689073 -2.7689073 0.026704928 0.034042779 0.005285147 0.040786858 -2.7689073 0 25600 -2.7689073 -2.7689073 -0.0020273128 -0.0049079444 -0.00039384933 -0.00078014467 -2.7689073 0 25700 -2.7689073 -2.7689073 5.8524417e-05 0.0015481532 -0.00065431934 -0.00071826058 -2.7689073 0 25789 -2.7689073 -2.7689073 7.1217325e-07 2.0561531e-06 8.203451e-08 -1.6678392e-09 -2.7689073 0 Loop time of 1.42117 on 1 procs for 356 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7689072212 -2.76890729195 -2.76890729195 Force two-norm initial, final = 0.000586451 3.22463e-08 Force max component initial, final = 0.000515737 8.70513e-09 Final line search alpha, max atom move = 0.5 4.35257e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097408 | 0.0097408 | 0.0097408 | 0.0 | 0.69 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.03 Other | | 0.05061 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 25789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25789 -2.7688735 -2.7688735 0.11841139 -0.073457046 0.12240753 0.30628368 -2.7688735 0 25800 -2.7688735 -2.7688735 0.0019790723 -0.020843399 -0.0037293888 0.030510005 -2.7688735 0 25887 -2.7688735 -2.7688735 -0.00033097816 -0.00069586791 -0.00040120356 0.00010413699 -2.7688735 0 Loop time of 0.456725 on 1 procs for 98 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76887345012 -2.76887349776 -2.76887349776 Force two-norm initial, final = 0.000482185 1.34128e-06 Force max component initial, final = 0.000424296 9.63997e-07 Final line search alpha, max atom move = 1 9.63997e-07 Iterations, force evaluations = 98 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43153 | 0.43153 | 0.43153 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028572 | 0.0028572 | 0.0028572 | 0.0 | 0.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Other | | 0.0222 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 25887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25887 -2.7688462 -2.7688462 0.093093279 -0.056948318 0.096133092 0.24009506 -2.7688462 0 25900 -2.7688463 -2.7688463 -0.054868657 -0.074689418 0.0010001409 -0.090916695 -2.7688463 0 26000 -2.7688463 -2.7688463 7.3292765e-05 0.00024845146 0.00064157804 -0.0006701512 -2.7688463 0 26100 -2.7688463 -2.7688463 1.0616269e-05 8.1867191e-06 9.7365913e-06 1.3925497e-05 -2.7688463 0 26200 -2.7688463 -2.7688463 -2.9790564e-08 6.3460763e-10 -1.0198401e-07 1.1977708e-08 -2.7688463 0 26212 -2.7688463 -2.7688463 8.4981356e-08 3.0408538e-07 1.2677703e-07 -1.7591835e-07 -2.7688463 0 Loop time of 1.50492 on 1 procs for 325 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76884622984 -2.76884625894 -2.76884625894 Force two-norm initial, final = 0.000377743 5.99417e-10 Force max component initial, final = 0.000332607 4.21257e-10 Final line search alpha, max atom move = 1 4.21257e-10 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4206 | 1.4206 | 1.4206 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 1.67 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.02 Other | | 0.05873 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 26212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26212 -2.7688256 -2.7688256 0.068358669 -0.039102122 0.070698821 0.17347931 -2.7688256 0 26300 -2.7688256 -2.7688256 0.00057104393 0.0034792991 -0.00027766544 -0.0014885019 -2.7688256 0 26400 -2.7688256 -2.7688256 0.00037934693 6.5545156e-05 0.00046381418 0.00060868146 -2.7688256 0 26465 -2.7688256 -2.7688256 -7.8635371e-05 -6.6127771e-05 -7.4152676e-05 -9.5625667e-05 -2.7688256 0 Loop time of 1.16112 on 1 procs for 253 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7688255807 -2.76882559565 -2.76882559565 Force two-norm initial, final = 0.000272798 1.91311e-07 Force max component initial, final = 0.000240325 1.32472e-07 Final line search alpha, max atom move = 1 1.32472e-07 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070443 | 0.0070443 | 0.0070443 | 0.0 | 0.61 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Other | | 0.07922 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 26465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26465 -2.7688115 -2.7688115 0.04316453 -0.022063463 0.044822818 0.10673424 -2.7688115 0 26500 -2.7688115 -2.7688115 -0.0090783414 -0.0057073501 -0.0064490691 -0.015078605 -2.7688115 0 26600 -2.7688115 -2.7688115 0.0049208686 0.004478135 0.0040104973 0.0062739736 -2.7688115 0 26700 -2.7688115 -2.7688115 -0.0018207873 -0.0017145264 -0.0020730389 -0.0016747966 -2.7688115 0 26800 -2.7688115 -2.7688115 0.00054668891 0.00073591872 0.00059384185 0.00031030614 -2.7688115 0 Loop time of 1.49582 on 1 procs for 335 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76881151627 -2.76881152176 -2.76881152176 Force two-norm initial, final = 0.000167756 1.43832e-06 Force max component initial, final = 0.000147862 1.01949e-06 Final line search alpha, max atom move = 1 1.01949e-06 Iterations, force evaluations = 335 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092568 | 0.0092568 | 0.0092568 | 0.0 | 0.62 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Other | | 0.03016 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 26800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26800 -2.768804 -2.768804 0.018652831 -0.0041891316 0.01971821 0.040429413 -2.768804 0 26874 -2.768804 -2.768804 -4.345254e-05 -9.6749432e-05 -0.00012963333 9.6025139e-05 -2.768804 0 Loop time of 0.292206 on 1 procs for 74 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880404422 -2.76880404488 -2.76880404488 Force two-norm initial, final = 6.3897e-05 4.16367e-07 Force max component initial, final = 5.60081e-05 1.79585e-07 Final line search alpha, max atom move = 1 1.79585e-07 Iterations, force evaluations = 74 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25273 | 0.25273 | 0.25273 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Other | | 0.0376 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 26874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26874 -2.7688032 -2.7688032 -0.0070679733 0.012029648 -0.0067533566 -0.026480211 -2.7688032 0 26900 -2.7688032 -2.7688032 0.0017948127 0.0016650031 0.00047739726 0.0032420377 -2.7688032 0 26967 -2.7688032 -2.7688032 -0.00025066817 -0.00022784341 -0.00030104461 -0.00022311649 -2.7688032 0 Loop time of 0.432853 on 1 procs for 93 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880316599 -2.7688031665 -2.7688031665 Force two-norm initial, final = 4.33465e-05 6.11848e-07 Force max component initial, final = 3.66839e-05 4.17047e-07 Final line search alpha, max atom move = 1 4.17047e-07 Iterations, force evaluations = 93 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42134 | 0.42134 | 0.42134 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026844 | 0.0026844 | 0.0026844 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Other | | 0.008693 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 26967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26967 -2.7688089 -2.7688089 -0.032371918 0.028941226 -0.032653312 -0.093403669 -2.7688089 0 27000 -2.7688089 -2.7688089 0.00012219344 0.00017415652 -1.1047282e-05 0.00020347109 -2.7688089 0 27100 -2.7688089 -2.7688089 -0.0037598552 -0.0036055997 -0.0048176995 -0.0028562664 -2.7688089 0 27200 -2.7688089 -2.7688089 -8.8268367e-05 -0.00015371333 -0.00020428824 9.3196466e-05 -2.7688089 0 27300 -2.7688089 -2.7688089 -4.2293411e-05 -1.3908544e-05 -3.7250831e-05 -7.5720857e-05 -2.7688089 0 27388 -2.7688089 -2.7688089 1.115662e-05 1.5947085e-05 2.4877934e-05 -7.35516e-06 -2.7688089 0 Loop time of 1.80138 on 1 procs for 421 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880887707 -2.76880888207 -2.76880888207 Force two-norm initial, final = 0.000147949 4.29119e-08 Force max component initial, final = 0.000129395 3.44641e-08 Final line search alpha, max atom move = 1 3.44641e-08 Iterations, force evaluations = 421 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7348 | 1.7348 | 1.7348 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029545 | 0.029545 | 0.029545 | 0.0 | 1.64 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.02 Other | | 0.03648 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 27388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27388 -2.7688212 -2.7688212 -0.057145108 0.046230945 -0.058041142 -0.15962513 -2.7688212 0 27400 -2.7688212 -2.7688212 0.0053857245 0.014682805 0.027543662 -0.026069293 -2.7688212 0 27500 -2.7688212 -2.7688212 0.00065353136 0.00060849831 0.00053787579 0.00081421999 -2.7688212 0 27600 -2.7688212 -2.7688212 0.00017007828 9.2342424e-05 0.00022562323 0.00019226918 -2.7688212 0 27700 -2.7688212 -2.7688212 3.6432041e-06 2.0890907e-06 3.6019948e-06 5.2385268e-06 -2.7688212 0 27743 -2.7688212 -2.7688212 -1.1449632e-09 -1.1889793e-09 -6.1560243e-10 -1.6303077e-09 -2.7688212 0 Loop time of 0.750286 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 = -2.76882116679 -2.76882118092 -2.76882118092 Force two-norm initial, final = 0.000252185 8.68363e-11 Force max component initial, final = 0.000221133 1.69261e-11 Final line search alpha, max atom move = 0.5 8.46305e-12 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70904 | 0.70904 | 0.70904 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098653 | 0.0098653 | 0.0098653 | 0.0 | 1.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Other | | 0.03091 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 27743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27743 -2.76884 -2.76884 -0.082101498 0.063276264 -0.083769662 -0.22581109 -2.76884 0 27800 -2.76884 -2.76884 0.016234831 0.0073277868 0.028263559 0.013113148 -2.76884 0 27900 -2.76884 -2.76884 -0.0046953134 -0.0057212817 -0.0063445488 -0.0020201096 -2.76884 0 28000 -2.76884 -2.76884 0.00041731135 0.00093923676 5.8952289e-05 0.000253745 -2.76884 0 28098 -2.76884 -2.76884 -6.442163e-07 -9.7531945e-07 -1.9231428e-06 9.6581335e-07 -2.76884 0 Loop time of 1.18833 on 1 procs for 355 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76884001829 -2.76884004612 -2.76884004612 Force two-norm initial, final = 0.00035648 1.62319e-07 Force max component initial, final = 0.000312822 3.35218e-08 Final line search alpha, max atom move = 0.5 1.67609e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010836 | 0.010836 | 0.010836 | 0.0 | 0.91 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.04 Other | | 0.03451 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 28098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28098 -2.7688654 -2.7688654 -0.10692923 0.080364275 -0.10946991 -0.29168205 -2.7688654 0 28100 -2.7688654 -2.7688654 -0.023520884 -0.056788044 -0.032177558 0.018402951 -2.7688654 0 28200 -2.7688655 -2.7688655 -0.0015907608 -0.0017097561 -0.0033966254 0.00033409902 -2.7688655 0 28300 -2.7688655 -2.7688655 -3.6282873e-05 -6.7099893e-05 -4.4080871e-05 2.3321464e-06 -2.7688655 0 28400 -2.7688655 -2.7688655 -1.0791872e-07 -1.9283191e-07 -2.3754111e-07 1.0661687e-07 -2.7688655 0 28429 -2.7688655 -2.7688655 4.2985132e-07 9.5286422e-07 4.007458e-07 -6.4056055e-08 -2.7688655 0 Loop time of 0.744298 on 1 procs for 331 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 = -2.76886540839 -2.76886545437 -2.76886545437 Force two-norm initial, final = 0.000460394 1.44803e-09 Force max component initial, final = 0.000404072 1.32001e-09 Final line search alpha, max atom move = 1 1.32001e-09 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70431 | 0.70431 | 0.70431 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094216 | 0.0094216 | 0.0094216 | 0.0 | 1.27 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.05 Other | | 0.03013 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 28429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28429 -2.7688973 -2.7688973 -0.13160654 0.097494234 -0.13516344 -0.35715042 -2.7688973 0 28500 -2.7688974 -2.7688974 0.0081461728 0.020482087 0.00040943686 0.0035469943 -2.7688974 0 28600 -2.7688974 -2.7688974 -3.3513524e-05 0.00022125845 4.4151631e-05 -0.00036595066 -2.7688974 0 28700 -2.7688974 -2.7688974 -9.7095566e-05 -0.00013563423 -8.4228538e-05 -7.1423932e-05 -2.7688974 0 28744 -2.7688974 -2.7688974 -2.3936821e-06 2.5548237e-05 -2.4259171e-05 -8.4701127e-06 -2.7688974 0 Loop time of 1.46502 on 1 procs for 315 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76889730686 -2.76889737561 -2.76889737561 Force two-norm initial, final = 0.000563788 5.19849e-08 Force max component initial, final = 0.000494763 3.53917e-08 Final line search alpha, max atom move = 1 3.53917e-08 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3136 | 1.3136 | 1.3136 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 1.69 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.016158 | 0.016158 | 0.016158 | 0.0 | 1.10 Other | | 0.1104 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 28744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28744 -2.7689357 -2.7689357 -0.15610936 0.11469895 -0.16088623 -0.42214079 -2.7689357 0 28800 -2.7689358 -2.7689358 -0.010180568 -0.017726166 -0.0082777071 -0.0045378297 -2.7689358 0 28900 -2.7689358 -2.7689358 -0.0079977465 -0.003960022 -0.0082979182 -0.011735299 -2.7689358 0 29000 -2.7689358 -2.7689358 -0.00042474343 -0.0010162941 0.00047900408 -0.00073694027 -2.7689358 0 29099 -2.7689358 -2.7689358 -4.1613739e-08 -1.902708e-08 1.5794757e-07 -2.637617e-07 -2.7689358 0 Loop time of 0.73468 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 = -2.76893567698 -2.76893577273 -2.76893577273 Force two-norm initial, final = 0.000666607 3.49225e-08 Force max component initial, final = 0.000584789 5.78363e-09 Final line search alpha, max atom move = 0.5 2.89182e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69479 | 0.69479 | 0.69479 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093253 | 0.0093253 | 0.0093253 | 0.0 | 1.27 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.05 Other | | 0.03018 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 29099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29099 -2.7689805 -2.7689805 -0.18039618 0.1319176 -0.18656476 -0.48654138 -2.7689805 0 29100 -2.7689805 -2.7689805 0.10172813 0.17576143 0.074538155 0.054884795 -2.7689805 0 29200 -2.7689806 -2.7689806 -0.0056607243 0.024823774 -0.025802684 -0.016003263 -2.7689806 0 29300 -2.7689806 -2.7689806 0.00085992176 0.0012462884 0.00064579377 0.00068768314 -2.7689806 0 29400 -2.7689806 -2.7689806 0.00014606306 0.00020890923 -0.00035737864 0.00058665858 -2.7689806 0 29453 -2.7689806 -2.7689806 6.948506e-07 -1.0047892e-05 2.6070239e-05 -1.3937794e-05 -2.7689806 0 Loop time of 1.24633 on 1 procs for 354 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76898047416 -2.76898060111 -2.76898060111 Force two-norm initial, final = 0.000768647 4.7578e-08 Force max component initial, final = 0.000673996 3.61142e-08 Final line search alpha, max atom move = 0.5 1.80571e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 2.22 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.03366 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 29453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29453 -2.7690317 -2.7690317 0.15097313 0.70028917 0.1786124 -0.42598218 -2.7690317 0 29500 -2.7690318 -2.7690318 0.0093768365 0.0076600874 -0.0066890237 0.027159446 -2.7690318 0 29600 -2.7690318 -2.7690318 0.00095171952 0.0074987942 -0.011834008 0.0071903726 -2.7690318 0 29700 -2.7690319 -2.7690319 -0.00072925722 0.0013754986 -0.0035057507 -5.7519545e-05 -2.7690319 0 29800 -2.7690319 -2.7690319 -0.00063034847 0.00045323815 -0.0017995901 -0.00054469349 -2.7690319 0 29900 -2.7690319 -2.7690319 -0.00022353804 0.00027537228 9.4700317e-05 -0.0010406867 -2.7690319 0 29920 -2.7690319 -2.7690319 -0.00018615949 -0.00013436949 -0.00047860463 5.4495653e-05 -2.7690319 0 Loop time of 1.56178 on 1 procs for 467 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76903174217 -2.76903185045 -2.76903185045 Force two-norm initial, final = 0.00117412 6.95775e-07 Force max component initial, final = 0.000970085 6.62996e-07 Final line search alpha, max atom move = 1 6.62996e-07 Iterations, force evaluations = 467 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 0.88 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.03 Other | | 0.0573 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 29920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29920 -2.7690916 -2.7690916 -0.23165396 0.162502 -0.24331789 -0.61414599 -2.7690916 0 30000 -2.7690918 -2.7690918 0.0045014494 0.0028619133 0.0073703618 0.0032720731 -2.7690918 0 30100 -2.7690918 -2.7690918 -0.00070896734 -0.0014904914 -0.0015023955 0.00086598485 -2.7690918 0 30200 -2.7690918 -2.7690918 -0.00016643966 -0.00013939119 -0.00015059868 -0.00020932911 -2.7690918 0 30273 -2.7690918 -2.7690918 7.6889244e-06 9.3910904e-07 3.4053061e-06 1.8722358e-05 -2.7690918 0 Loop time of 1.21314 on 1 procs for 353 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76909155514 -2.76909175753 -2.76909175753 Force two-norm initial, final = 0.000972509 3.62116e-08 Force max component initial, final = 0.000850761 2.59357e-08 Final line search alpha, max atom move = 0.5 1.29678e-08 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010345 | 0.010345 | 0.010345 | 0.0 | 0.85 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.03 Other | | 0.04503 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 30273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30273 -2.7691576 -2.7691576 -0.25484843 0.18013919 -0.26846583 -0.67621865 -2.7691576 0 30300 -2.7691579 -2.7691579 -0.040146888 -0.0085031619 -0.084517878 -0.027419624 -2.7691579 0 30400 -2.7691579 -2.7691579 0.012161951 0.0026398078 0.012963628 0.020882417 -2.7691579 0 30500 -2.7691579 -2.7691579 0.0015056014 0.0019752285 -0.00034371667 0.0028852925 -2.7691579 0 30600 -2.7691579 -2.7691579 -0.0001455631 -0.00025439853 -9.2405201e-05 -8.9885577e-05 -2.7691579 0 30700 -2.7691579 -2.7691579 -4.0189957e-06 -4.1269075e-06 -2.2679904e-06 -5.6620892e-06 -2.7691579 0 30800 -2.7691579 -2.7691579 3.180817e-07 8.0824094e-08 7.8711787e-07 8.6303134e-08 -2.7691579 0 30900 -2.7691579 -2.7691579 9.8021334e-09 3.0845358e-08 -3.3102246e-08 3.1663288e-08 -2.7691579 0 30906 -2.7691579 -2.7691579 -1.4109578e-08 -6.0424659e-09 -1.1970966e-08 -2.4315301e-08 -2.7691579 0 Loop time of 2.14896 on 1 procs for 633 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76915763541 -2.76915788055 -2.76915788055 Force two-norm initial, final = 0.00107141 4.0958e-11 Force max component initial, final = 0.000936735 3.3683e-11 Final line search alpha, max atom move = 1 3.3683e-11 Iterations, force evaluations = 633 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0389 | 2.0389 | 2.0389 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 0.88 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.09012 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 30906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30906 -2.7692298 -2.7692298 -0.27788597 0.19775377 -0.29410787 -0.7373038 -2.7692298 0 31000 -2.7692301 -2.7692301 -0.0023335533 -0.0017093133 -0.0094658976 0.0041745509 -2.7692301 0 31100 -2.7692301 -2.7692301 0.00038033669 0.0006216919 0.0011539477 -0.00063462952 -2.7692301 0 31177 -2.7692301 -2.7692301 0.00011760654 0.0002951022 -5.6732382e-05 0.00011444982 -2.7692301 0 Loop time of 1.15336 on 1 procs for 271 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76922984772 -2.76923013919 -2.76923013919 Force two-norm initial, final = 0.00116925 4.47511e-07 Force max component initial, final = 0.00102134 4.08775e-07 Final line search alpha, max atom move = 1 4.08775e-07 Iterations, force evaluations = 271 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031781 | 0.031781 | 0.031781 | 0.0 | 2.76 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.03 Other | | 0.02482 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31177 -2.7693081 -2.7693081 -0.30039606 0.21579053 -0.31980954 -0.79716915 -2.7693081 0 31200 -2.7693084 -2.7693084 0.0083101323 0.063298561 0.060147295 -0.098515459 -2.7693084 0 31300 -2.7693084 -2.7693084 0.0098396124 0.012195213 0.0082204758 0.0091031482 -2.7693084 0 31400 -2.7693084 -2.7693084 0.0011273748 0.0021165004 0.0010928597 0.0001727642 -2.7693084 0 31500 -2.7693084 -2.7693084 0.00042818775 0.0014281952 0.00046370693 -0.00060733885 -2.7693084 0 31600 -2.7693084 -2.7693084 0.00066891643 0.0011381982 0.0014572609 -0.00058870988 -2.7693084 0 31700 -2.7693084 -2.7693084 -1.609699e-06 -1.7369682e-06 -2.335144e-06 -7.5698467e-07 -2.7693084 0 31800 -2.7693084 -2.7693084 7.175642e-07 6.2576311e-07 7.6577166e-07 7.6115782e-07 -2.7693084 0 31883 -2.7693084 -2.7693084 -3.8865229e-12 -1.059196e-10 3.2745337e-11 6.1514692e-11 -2.7693084 0 Loop time of 2.81499 on 1 procs for 706 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7693081009 -2.76930844198 -2.76930844198 Force two-norm initial, final = 0.0012657 2.07478e-12 Force max component initial, final = 0.00110424 4.07102e-13 Final line search alpha, max atom move = 0.5 2.03551e-13 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7242 | 2.7242 | 2.7242 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.77 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.03 Other | | 0.068 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31883 -2.7693923 -2.7693923 -0.32269331 0.2333764 -0.34540132 -0.856055 -2.7693923 0 31900 -2.7693927 -2.7693927 0.0019513111 -0.0054116507 0.0059041699 0.0053614142 -2.7693927 0 32000 -2.7693927 -2.7693927 -0.025572672 -0.033094486 -0.02488573 -0.018737801 -2.7693927 0 32100 -2.7693927 -2.7693927 0.0035111204 0.0085550995 -0.00017509871 0.0021533604 -2.7693927 0 32200 -2.7693927 -2.7693927 -0.0015763764 -0.0011294937 -0.0032692434 -0.00033039202 -2.7693927 0 32300 -2.7693927 -2.7693927 0.0004849528 0.00061387819 0.00056262613 0.00027835408 -2.7693927 0 32400 -2.7693927 -2.7693927 3.2189315e-05 0.00020330135 0.00012365436 -0.00023038776 -2.7693927 0 32486 -2.7693927 -2.7693927 -5.826931e-05 -0.00013266759 -0.00013563928 9.3498945e-05 -2.7693927 0 Loop time of 2.5153 on 1 procs for 603 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76939229197 -2.76939268533 -2.76939268533 Force two-norm initial, final = 0.00136065 2.955e-07 Force max component initial, final = 0.00118579 1.87881e-07 Final line search alpha, max atom move = 1 1.87881e-07 Iterations, force evaluations = 603 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3769 | 2.3769 | 2.3769 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052802 | 0.052802 | 0.052802 | 0.0 | 2.10 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.03 Other | | 0.08472 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32486 -2.7694823 -2.7694823 -0.34443141 0.25127552 -0.37118194 -0.91338782 -2.7694823 0 32500 -2.7694827 -2.7694827 0.024864448 0.0085706229 -0.055265769 0.12128849 -2.7694827 0 32600 -2.7694827 -2.7694827 0.028791399 0.06511876 0.016024756 0.0052306827 -2.7694827 0 32700 -2.7694828 -2.7694828 -0.0031882756 0.012202013 -0.012383682 -0.0093831576 -2.7694828 0 32800 -2.7694828 -2.7694828 -0.0031693685 -0.00033064717 -0.0069680108 -0.0022094475 -2.7694828 0 32900 -2.7694828 -2.7694828 0.0016370421 0.00087596225 0.0050221918 -0.00098702788 -2.7694828 0 33000 -2.7694828 -2.7694828 1.2711812e-05 4.0728904e-05 2.3173944e-05 -2.5767412e-05 -2.7694828 0 33100 -2.7694828 -2.7694828 2.2130497e-08 3.0462316e-08 3.6883292e-08 -9.5411773e-10 -2.7694828 0 33161 -2.7694828 -2.7694828 -1.8348902e-08 -2.4752637e-08 -3.5821129e-08 5.5270606e-09 -2.7694828 0 Loop time of 2.04183 on 1 procs for 675 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76948230409 -2.76948275238 -2.76948275238 Force two-norm initial, final = 0.00145382 6.70437e-11 Force max component initial, final = 0.00126518 4.96167e-11 Final line search alpha, max atom move = 1 4.96167e-11 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9297 | 1.9297 | 1.9297 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020827 | 0.020827 | 0.020827 | 0.0 | 1.02 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.09014 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33161 -2.7695803 -2.7695803 -1.0799371 -0.12353085 -1.1836596 -1.9326207 -2.7695803 0 33200 -2.7695814 -2.7695814 -0.06938362 -0.077628021 -0.057520759 -0.073002078 -2.7695814 0 33300 -2.7695815 -2.7695815 0.00057146384 0.0091651891 -0.0099071262 0.0024563287 -2.7695815 0 33400 -2.7695815 -2.7695815 0.0029685701 -0.00021498614 0.0065211457 0.0025995507 -2.7695815 0 33500 -2.7695815 -2.7695815 -0.0021653886 -0.0037963207 -0.00032867281 -0.0023711723 -2.7695815 0 33600 -2.7695815 -2.7695815 0.00026775543 0.00064937451 0.00044154167 -0.00028764989 -2.7695815 0 33657 -2.7695815 -2.7695815 0.00083509075 0.0011400935 0.00092936313 0.00043581562 -2.7695815 0 Loop time of 2.13352 on 1 procs for 496 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76958027574 -2.76958149192 -2.76958149192 Force two-norm initial, final = 0.00318058 2.13009e-06 Force max component initial, final = 0.00267691 1.57905e-06 Final line search alpha, max atom move = 1 1.57905e-06 Iterations, force evaluations = 496 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.028 | 2.028 | 2.028 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039354 | 0.039354 | 0.039354 | 0.0 | 1.84 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.03 Other | | 0.06539 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33657 -2.7696857 -2.7696857 -0.39130619 0.29183268 -0.42997094 -1.0357803 -2.7696857 0 33700 -2.7696863 -2.7696863 0.021153137 0.041931095 -0.036857329 0.058385645 -2.7696863 0 33800 -2.7696863 -2.7696863 -0.0056122022 -0.003252235 -0.0078961738 -0.0056881979 -2.7696863 0 33900 -2.7696863 -2.7696863 8.8452785e-05 0.0018821135 -0.00023578143 -0.0013809737 -2.7696863 0 34000 -2.7696863 -2.7696863 0.00075516889 0.00039676696 0.00088554234 0.00098319736 -2.7696863 0 34083 -2.7696863 -2.7696863 7.5920573e-06 -2.1831194e-05 -3.0136847e-05 7.4744212e-05 -2.7696863 0 Loop time of 1.77418 on 1 procs for 426 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76968574515 -2.76968631657 -2.76968631657 Force two-norm initial, final = 0.00165485 1.17808e-07 Force max component initial, final = 0.00143458 1.03523e-07 Final line search alpha, max atom move = 1 1.03523e-07 Iterations, force evaluations = 426 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6909 | 1.6909 | 1.6909 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 0.71 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.03 Other | | 0.0699 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34083 -2.7697959 -2.7697959 -0.41209739 0.30936802 -0.45670698 -1.0889532 -2.7697959 0 34100 -2.7697965 -2.7697965 0.020402481 0.051391128 0.028578375 -0.018762061 -2.7697965 0 34200 -2.7697966 -2.7697966 -0.043047134 -0.022775456 -0.058585093 -0.047780853 -2.7697966 0 34300 -2.7697966 -2.7697966 -0.0046844104 -0.0018543839 -0.0070944483 -0.0051043989 -2.7697966 0 34400 -2.7697966 -2.7697966 -0.0019376737 -0.0018997012 -0.0031690225 -0.0007442974 -2.7697966 0 34500 -2.7697966 -2.7697966 0.00099571425 0.0015220287 0.0010675034 0.00039761062 -2.7697966 0 34600 -2.7697966 -2.7697966 0.00013347009 0.00036581628 0.00058884382 -0.00055424982 -2.7697966 0 34700 -2.7697966 -2.7697966 -3.3277003e-05 5.3893242e-05 5.4462e-05 -0.00020818625 -2.7697966 0 34745 -2.7697966 -2.7697966 -0.00014926531 -4.0600256e-05 -0.00013992385 -0.00026727183 -2.7697966 0 Loop time of 2.58343 on 1 procs for 662 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76979593455 -2.76979656709 -2.76979656709 Force two-norm initial, final = 0.001743 4.70275e-07 Force max component initial, final = 0.00150819 3.7017e-07 Final line search alpha, max atom move = 1 3.7017e-07 Iterations, force evaluations = 662 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4181 | 2.4181 | 2.4181 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049702 | 0.049702 | 0.049702 | 0.0 | 1.92 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.04 Other | | 0.1144 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34745 -2.7699145 -2.7699145 0.27527185 1.1572763 -0.13783524 -0.19362555 -2.7699145 0 34800 -2.7699148 -2.7699148 -0.0045033377 -0.0077294961 -0.010863123 0.0050826063 -2.7699148 0 34900 -2.7699148 -2.7699148 -6.5016988e-05 6.6582778e-05 0.00046922781 -0.00073086155 -2.7699148 0 34934 -2.7699148 -2.7699148 -0.00018476826 -0.00016635403 -0.0003362931 -5.1657668e-05 -2.7699148 0 Loop time of 0.451032 on 1 procs for 189 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 = -2.76991451058 -2.76991482546 -2.76991482546 Force two-norm initial, final = 0.00167605 5.31623e-07 Force max component initial, final = 0.00160277 4.65762e-07 Final line search alpha, max atom move = 1 4.65762e-07 Iterations, force evaluations = 189 377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42417 | 0.42417 | 0.42417 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065904 | 0.0065904 | 0.0065904 | 0.0 | 1.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.07 Other | | 0.01989 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34934 -2.7700383 -2.7700383 -0.45396774 0.34192075 -0.50968665 -1.1941373 -2.7700383 0 35000 -2.770039 -2.770039 -0.036437195 -0.019302948 -0.058996753 -0.031011883 -2.770039 0 35100 -2.770039 -2.770039 -0.0048984932 -0.0052066418 -0.0055159176 -0.00397292 -2.770039 0 35200 -2.770039 -2.770039 -2.8260372e-05 -4.2149187e-05 -1.9525296e-05 -2.3106632e-05 -2.770039 0 35241 -2.770039 -2.770039 -3.0743914e-06 -4.0015491e-06 -5.6878593e-06 4.6623429e-07 -2.770039 0 Loop time of 0.828967 on 1 procs for 307 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77003825317 -2.77003901264 -2.77003901264 Force two-norm initial, final = 0.00191611 1.23052e-08 Force max component initial, final = 0.00165385 7.87735e-09 Final line search alpha, max atom move = 1 7.87735e-09 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78768 | 0.78768 | 0.78768 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009865 | 0.009865 | 0.009865 | 0.0 | 1.19 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.05 Other | | 0.03091 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35241 -2.7701671 -2.7701671 -0.47118498 0.36131221 -0.53479738 -1.2400698 -2.7701671 0 35300 -2.770168 -2.770168 -0.024518608 -0.03245784 -0.029782357 -0.011315625 -2.770168 0 35400 -2.770168 -2.770168 0.0032374233 0.0069270768 0.0073616882 -0.0045764951 -2.770168 0 35500 -2.770168 -2.770168 0.00067904494 -0.0019793757 -0.0025861296 0.00660264 -2.770168 0 35596 -2.770168 -2.770168 1.5917908e-07 -6.1836631e-07 1.1092765e-06 -1.337295e-08 -2.770168 0 Loop time of 0.849523 on 1 procs for 355 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 = -2.77016714574 -2.77016796659 -2.77016796659 Force two-norm initial, final = 0.00199487 6.49111e-08 Force max component initial, final = 0.00171741 1.6598e-08 Final line search alpha, max atom move = 0.5 8.29898e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80141 | 0.80141 | 0.80141 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011544 | 0.011544 | 0.011544 | 0.0 | 1.36 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.05 Other | | 0.03606 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35596 -2.7703006 -2.7703006 -0.48759739 0.38077815 -0.56012369 -1.2834466 -2.7703006 0 35600 -2.7703011 -2.7703011 -1.1083932 -1.1295748 -0.63500361 -1.5606012 -2.7703011 0 35700 -2.7703014 -2.7703014 -0.007372955 -0.010164296 -0.006032267 -0.0059223021 -2.7703014 0 35800 -2.7703014 -2.7703014 0.00078998316 0.0044018964 0.00081208138 -0.0028440283 -2.7703014 0 35900 -2.7703014 -2.7703014 0.00040638068 0.00011825273 0.00035448281 0.00074640651 -2.7703014 0 35949 -2.7703014 -2.7703014 -5.6111174e-05 -7.9232981e-05 -7.7522534e-05 -1.1578006e-05 -2.7703014 0 Loop time of 0.961067 on 1 procs for 353 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77030055632 -2.77030143747 -2.77030143747 Force two-norm initial, final = 0.00207054 1.69871e-07 Force max component initial, final = 0.00177743 1.09724e-07 Final line search alpha, max atom move = 0.5 5.4862e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90051 | 0.90051 | 0.90051 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012111 | 0.012111 | 0.012111 | 0.0 | 1.26 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.05 Other | | 0.0478 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35949 -2.7704382 -2.7704382 -0.50299071 0.4004025 -0.58539511 -1.3239795 -2.7704382 0 36000 -2.7704391 -2.7704391 0.024627563 0.0376569 0.042518443 -0.0062926529 -2.7704391 0 36100 -2.7704391 -2.7704391 0.0052946607 0.0041624849 0.003417236 0.0083042611 -2.7704391 0 36200 -2.7704391 -2.7704391 0.0041513277 0.0084564503 0.0062630723 -0.0022655394 -2.7704391 0 36300 -2.7704391 -2.7704391 0.00042493884 0.001169295 2.4613075e-06 0.00010306019 -2.7704391 0 36400 -2.7704391 -2.7704391 -0.0001320874 -8.7119848e-05 -0.00016417418 -0.00014496816 -2.7704391 0 36500 -2.7704391 -2.7704391 3.2220543e-05 0.00019736447 9.0128626e-05 -0.00019083146 -2.7704391 0 36600 -2.7704391 -2.7704391 6.301341e-05 7.4493366e-06 8.8695428e-05 9.2895464e-05 -2.7704391 0 36656 -2.7704391 -2.7704391 -3.1214764e-09 -8.417726e-08 2.2778299e-07 -1.5297016e-07 -2.7704391 0 Loop time of 2.19913 on 1 procs for 707 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77043820856 -2.7704391488 -2.7704391488 Force two-norm initial, final = 0.00214267 7.38702e-09 Force max component initial, final = 0.00183351 1.83078e-09 Final line search alpha, max atom move = 0.5 9.1539e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0868 | 2.0868 | 2.0868 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039027 | 0.039027 | 0.039027 | 0.0 | 1.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.05 Other | | 0.07212 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36656 -2.7705798 -2.7705798 -0.51709477 0.42043437 -0.6103387 -1.36138 -2.7705798 0 36700 -2.7705808 -2.7705808 -0.12745713 -0.011374437 -0.17270424 -0.19829272 -2.7705808 0 36800 -2.7705808 -2.7705808 0.0010460821 0.00054523652 -0.00089837319 0.0034913831 -2.7705808 0 36900 -2.7705808 -2.7705808 -0.00066852118 -0.0014509576 0.0018182764 -0.0023728824 -2.7705808 0 37000 -2.7705808 -2.7705808 -5.5057388e-06 -4.1860656e-05 -3.4282018e-05 5.9625458e-05 -2.7705808 0 37012 -2.7705808 -2.7705808 2.1139007e-07 -4.6122679e-07 4.841201e-07 6.1127692e-07 -2.7705808 0 Loop time of 1.28544 on 1 procs for 356 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77057979854 -2.77058079525 -2.77058079525 Force two-norm initial, final = 0.00221087 3.15345e-08 Force max component initial, final = 0.00188524 7.05702e-09 Final line search alpha, max atom move = 0.5 3.52851e-09 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1727 | 1.1727 | 1.1727 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 0.94 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.04 Other | | 0.09985 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37012 -2.770725 -2.770725 -0.52996979 0.44064211 -0.63514907 -1.3954024 -2.770725 0 37100 -2.770726 -2.770726 0.0023461473 0.056102259 0.028202916 -0.077266734 -2.770726 0 37200 -2.770726 -2.770726 0.00058058694 0.0022849229 0.00074859531 -0.0012917573 -2.770726 0 37300 -2.770726 -2.770726 0.0025932753 0.0036440901 0.0015972328 0.0025385028 -2.770726 0 37349 -2.770726 -2.770726 -3.4112768e-05 0.00015074649 -0.0001007821 -0.00015230269 -2.770726 0 Loop time of 1.58524 on 1 procs for 337 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77072499046 -2.77072604034 -2.77072604034 Force two-norm initial, final = 0.00227488 4.25721e-07 Force max component initial, final = 0.00193229 2.10903e-07 Final line search alpha, max atom move = 1 2.10903e-07 Iterations, force evaluations = 337 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4679 | 1.4679 | 1.4679 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 1.71 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.03 Other | | 0.0896 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37349 -2.7708734 -2.7708734 -0.54147588 0.46125789 -0.65980171 -1.4258838 -2.7708734 0 37400 -2.7708745 -2.7708745 0.025345407 0.019003727 0.045573213 0.011459282 -2.7708745 0 37500 -2.7708745 -2.7708745 0.0044069157 0.0047406441 0.011758562 -0.0032784587 -2.7708745 0 37600 -2.7708745 -2.7708745 0.0029288344 0.010430314 0.0032127481 -0.0048565589 -2.7708745 0 37700 -2.7708745 -2.7708745 7.5577845e-06 -4.8242386e-06 3.6742589e-06 2.3823333e-05 -2.7708745 0 37800 -2.7708745 -2.7708745 -1.3321467e-05 -8.8839936e-06 -1.714607e-05 -1.3934337e-05 -2.7708745 0 37843 -2.7708745 -2.7708745 1.0507687e-06 -1.9056717e-06 1.8707351e-06 3.1872426e-06 -2.7708745 0 Loop time of 2.23546 on 1 procs for 494 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77087341418 -2.77087451407 -2.77087451407 Force two-norm initial, final = 0.00233459 1.28559e-08 Force max component initial, final = 0.00197443 4.41343e-09 Final line search alpha, max atom move = 1 4.41343e-09 Iterations, force evaluations = 494 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0672 | 2.0672 | 2.0672 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 0.75 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.04 Other | | 0.1505 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37843 -2.7710247 -2.7710247 -0.55139502 0.4818367 -0.68395392 -1.4520678 -2.7710247 0 37900 -2.7710258 -2.7710258 0.0089098735 -0.061057741 0.056387559 0.031399802 -2.7710258 0 38000 -2.7710258 -2.7710258 0.013127855 0.034151836 0.0054438873 -0.00021215858 -2.7710258 0 38100 -2.7710258 -2.7710258 -0.0065477327 -0.0073152072 -0.0095794071 -0.0027485838 -2.7710258 0 38200 -2.7710258 -2.7710258 -0.00014447705 -0.0040522619 0.0010416065 0.0025772242 -2.7710258 0 38300 -2.7710258 -2.7710258 0.0017870712 0.0016605274 0.0019778633 0.0017228229 -2.7710258 0 38381 -2.7710258 -2.7710258 3.1524744e-05 1.4833707e-05 8.4617344e-05 -4.876818e-06 -2.7710258 0 Loop time of 2.0363 on 1 procs for 538 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77102466724 -2.77102581051 -2.77102581051 Force two-norm initial, final = 0.00238876 1.22697e-07 Force max component initial, final = 0.00201062 1.17164e-07 Final line search alpha, max atom move = 1 1.17164e-07 Iterations, force evaluations = 538 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 0.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.04 Other | | 0.1147 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38381 -2.7711783 -2.7711783 -0.55966213 0.50284309 -0.70776214 -1.4740673 -2.7711783 0 38400 -2.7711794 -2.7711794 0.012063805 0.0038232827 0.020910634 0.011457499 -2.7711794 0 38500 -2.7711795 -2.7711795 -0.010960551 -0.0096363782 -0.013967264 -0.0092780096 -2.7711795 0 38600 -2.7711795 -2.7711795 -0.00021153998 0.0060193874 0.0026598198 -0.0093138271 -2.7711795 0 38700 -2.7711795 -2.7711795 0.0023333127 0.0019227915 0.0029538321 0.0021233144 -2.7711795 0 38800 -2.7711795 -2.7711795 0.00029024226 3.7186802e-05 0.0018903992 -0.0010568592 -2.7711795 0 38900 -2.7711795 -2.7711795 -1.6159635e-05 -6.2193105e-05 -1.0628668e-05 2.4342868e-05 -2.7711795 0 38980 -2.7711795 -2.7711795 -2.2642614e-05 3.6054425e-05 9.9751133e-06 -0.00011395738 -2.7711795 0 Loop time of 1.76604 on 1 procs for 599 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77117830361 -2.77117948527 -2.77117948527 Force two-norm initial, final = 0.00243784 1.7165e-07 Force max component initial, final = 0.00204101 1.57788e-07 Final line search alpha, max atom move = 1 1.57788e-07 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 1.11 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.05 Other | | 0.08512 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38980 -2.7713338 -2.7713338 -0.56622135 0.524111 -0.73130559 -1.4914695 -2.7713338 0 39000 -2.7713349 -2.7713349 0.059838858 -0.25674181 -0.021042367 0.45730075 -2.7713349 0 39100 -2.7713351 -2.7713351 0.022170167 0.024057115 0.02528246 0.017170925 -2.7713351 0 39200 -2.7713351 -2.7713351 -0.0056889893 -0.0068460138 -0.0065657886 -0.0036551656 -2.7713351 0 39300 -2.7713351 -2.7713351 0.00027629657 0.00042164122 0.00033166075 7.5587724e-05 -2.7713351 0 39333 -2.7713351 -2.7713351 5.2868079e-06 -4.0791647e-06 -3.4731622e-06 2.3412751e-05 -2.7713351 0 Loop time of 0.966054 on 1 procs for 353 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77133383969 -2.77133505312 -2.77133505312 Force two-norm initial, final = 0.00248136 7.75836e-08 Force max component initial, final = 0.00206503 3.24167e-08 Final line search alpha, max atom move = 0.5 1.62083e-08 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91767 | 0.91767 | 0.91767 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 1.21 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.05 Other | | 0.03608 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39333 -2.7714932 -2.7714932 -0.93006376 -0.053886222 -0.75429943 -1.9820056 -2.7714932 0 39400 -2.7714949 -2.7714949 -0.0034043738 -0.11485992 0.050671499 0.053975297 -2.7714949 0 39500 -2.7714949 -2.7714949 -0.0061020814 0.016956141 -0.020060758 -0.015201627 -2.7714949 0 39600 -2.7714949 -2.7714949 0.0053441497 -0.0016690043 0.010281415 0.0074200383 -2.7714949 0 39700 -2.7714949 -2.7714949 1.8819818e-05 -2.6819353e-05 3.0182034e-05 5.3096774e-05 -2.7714949 0 39800 -2.7714949 -2.7714949 -0.00069828784 -0.00056026476 -0.0013143993 -0.00022019945 -2.7714949 0 39900 -2.7714949 -2.7714949 3.4103778e-05 3.745351e-05 3.0404367e-05 3.4453458e-05 -2.7714949 0 40000 -2.7714949 -2.7714949 -2.0306457e-06 -1.3893402e-06 -1.3238215e-06 -3.3787754e-06 -2.7714949 0 40015 -2.7714949 -2.7714949 1.7615847e-07 3.3341501e-07 1.7592726e-07 1.9133149e-08 -2.7714949 0 Loop time of 2.33593 on 1 procs for 682 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77149322378 -2.77149489701 -2.77149489701 Force two-norm initial, final = 0.00300569 6.3559e-10 Force max component initial, final = 0.00274411 4.61589e-10 Final line search alpha, max atom move = 1 4.61589e-10 Iterations, force evaluations = 682 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2352 | 2.2352 | 2.2352 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.89 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.04 Other | | 0.07873 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40015 -2.7716544 -2.7716544 -0.57827397 0.56425462 -0.77878213 -1.5202944 -2.7716544 0 40100 -2.7716556 -2.7716556 0.007906455 0.0079172951 -0.0025658473 0.018367917 -2.7716556 0 40200 -2.7716556 -2.7716556 -0.0038323362 0.0027120594 -0.0031260802 -0.011082988 -2.7716556 0 40300 -2.7716556 -2.7716556 9.1258622e-05 -0.00010175687 0.00015470323 0.00022082951 -2.7716556 0 40370 -2.7716556 -2.7716556 -1.1053947e-09 7.8152743e-08 -1.3029154e-07 4.8822615e-08 -2.7716556 0 Loop time of 1.53596 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7716543649 -2.77165562626 -2.77165562626 Force two-norm initial, final = 0.0025606 3.47674e-09 Force max component initial, final = 0.00210475 7.64783e-10 Final line search alpha, max atom move = 0.5 3.82392e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4649 | 1.4649 | 1.4649 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024073 | 0.024073 | 0.024073 | 0.0 | 1.57 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Other | | 0.04641 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40370 -2.7718153 -2.7718153 -0.57856508 0.58625289 -0.80063628 -1.5213119 -2.7718153 0 40400 -2.7718165 -2.7718165 0.070872733 0.078148723 0.064640202 0.069829275 -2.7718165 0 40500 -2.7718166 -2.7718166 -0.0057299645 -0.014389554 0.0050307205 -0.00783106 -2.7718166 0 40600 -2.7718166 -2.7718166 0.00052891926 0.00078421796 0.00024920152 0.00055333831 -2.7718166 0 40638 -2.7718166 -2.7718166 1.5513489e-05 -1.5586393e-05 3.9677333e-05 2.2449526e-05 -2.7718166 0 Loop time of 0.816142 on 1 procs for 268 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77181529579 -2.77181656335 -2.77181656335 Force two-norm initial, final = 0.00258422 9.83027e-08 Force max component initial, final = 0.00210608 5.49276e-08 Final line search alpha, max atom move = 1 5.49276e-08 Iterations, force evaluations = 268 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76634 | 0.76634 | 0.76634 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091712 | 0.0091712 | 0.0091712 | 0.0 | 1.12 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.06 Other | | 0.04011 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40638 -2.7719758 -2.7719758 -0.57641979 0.6084396 -0.82171325 -1.5159857 -2.7719758 0 40700 -2.771977 -2.771977 -0.0089125354 -0.00092407925 0.099420185 -0.12523371 -2.771977 0 40800 -2.771977 -2.771977 0.00014974219 0.0031922811 -0.00016363657 -0.002579418 -2.771977 0 40900 -2.771977 -2.771977 7.9867119e-06 3.0483873e-06 5.4846487e-05 -3.3934738e-05 -2.771977 0 40992 -2.771977 -2.771977 3.870239e-07 8.1721487e-07 -6.483385e-07 9.9219534e-07 -2.771977 0 Loop time of 0.75225 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 = -2.7719757721 -2.77197703561 -2.77197703561 Force two-norm initial, final = 0.00260029 2.16814e-09 Force max component initial, final = 0.00209863 1.37354e-09 Final line search alpha, max atom move = 0.5 6.8677e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70897 | 0.70897 | 0.70897 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010313 | 0.010313 | 0.010313 | 0.0 | 1.37 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.05 Other | | 0.0324 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 40992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40992 -2.7721351 -2.7721351 -0.57171357 0.63083423 -0.8420358 -1.5039391 -2.7721351 0 41000 -2.772136 -2.772136 0.27316626 0.26965143 0.29125418 0.25859318 -2.772136 0 41100 -2.7721363 -2.7721363 0.0011548332 0.0029008843 0.0014467216 -0.00088310612 -2.7721363 0 41200 -2.7721363 -2.7721363 9.7962404e-05 0.00030017875 0.00053367272 -0.00053996426 -2.7721363 0 41300 -2.7721363 -2.7721363 -6.2917687e-08 2.7764451e-07 2.5291853e-07 -7.193161e-07 -2.7721363 0 41345 -2.7721363 -2.7721363 1.4939925e-07 3.4049656e-08 2.8713643e-08 3.8543444e-07 -2.7721363 0 Loop time of 1.20861 on 1 procs for 353 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77213507046 -2.77213631905 -2.77213631905 Force two-norm initial, final = 0.00260856 6.77711e-10 Force max component initial, final = 0.00208188 5.33555e-10 Final line search alpha, max atom move = 0.5 2.66778e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019657 | 0.019657 | 0.019657 | 0.0 | 1.63 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.012801 | 0.012801 | 0.012801 | 0.0 | 1.06 Other | | 0.03216 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 41345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41345 -2.7722924 -2.7722924 -0.56422728 0.65335283 -0.86137878 -1.4846559 -2.7722924 0 41400 -2.7722936 -2.7722936 0.02305935 0.039299226 0.026541714 0.0033371086 -2.7722936 0 41500 -2.7722936 -2.7722936 -0.0078727012 -0.010228966 -0.0084541165 -0.0049350209 -2.7722936 0 41600 -2.7722936 -2.7722936 0.0068297989 0.0058105541 0.0077095197 0.0069693227 -2.7722936 0 41689 -2.7722936 -2.7722936 -0.00019378121 -0.00021182913 -0.00027362217 -9.5892344e-05 -2.7722936 0 Loop time of 0.916991 on 1 procs for 344 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77229241507 -2.77229363723 -2.77229363723 Force two-norm initial, final = 0.00260849 5.31124e-07 Force max component initial, final = 0.00205511 3.78752e-07 Final line search alpha, max atom move = 1 3.78752e-07 Iterations, force evaluations = 344 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87363 | 0.87363 | 0.87363 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 1.20 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.06 Other | | 0.03173 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 41689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41689 -2.772447 -2.772447 -0.55399438 0.67575877 -0.87994659 -1.4577953 -2.772447 0 41700 -2.7724479 -2.7724479 0.024194789 -0.049121529 -0.036411861 0.15811776 -2.7724479 0 41800 -2.7724482 -2.7724482 0.0013855813 0.0048801105 -0.0043828826 0.0036595161 -2.7724482 0 41900 -2.7724482 -2.7724482 -2.7545817e-05 0.00014107639 -0.00028712596 6.3412117e-05 -2.7724482 0 42000 -2.7724482 -2.7724482 2.7853675e-06 -2.9176386e-07 -3.2785126e-06 1.1926379e-05 -2.7724482 0 42044 -2.7724482 -2.7724482 1.1126634e-09 -1.8761908e-08 -4.9461999e-10 2.2594518e-08 -2.7724482 0 Loop time of 1.54809 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77244697702 -2.77244816081 -2.77244816081 Force two-norm initial, final = 0.00259999 1.50963e-09 Force max component initial, final = 0.00201786 4.24443e-10 Final line search alpha, max atom move = 0.5 2.12221e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036083 | 0.036083 | 0.036083 | 0.0 | 2.33 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.03 Other | | 0.05506 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 42044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42044 -2.7725979 -2.7725979 -0.54025793 0.69863332 -0.89679786 -1.4226093 -2.7725979 0 42100 -2.772599 -2.772599 -0.10783976 -0.064849518 -0.025758555 -0.23291121 -2.772599 0 42200 -2.772599 -2.772599 0.0056631477 0.011695047 -0.0011502853 0.006444681 -2.772599 0 42300 -2.772599 -2.772599 -0.0008093854 -0.0014880358 -0.00096305669 2.2936262e-05 -2.772599 0 42400 -2.772599 -2.772599 1.8880334e-06 4.471312e-06 -1.9126782e-07 1.384056e-06 -2.772599 0 42404 -2.772599 -2.772599 2.0566115e-09 -1.7819039e-08 2.0036915e-08 3.9519587e-09 -2.772599 0 Loop time of 0.96121 on 1 procs for 360 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77259787399 -2.77259900765 -2.77259900765 Force two-norm initial, final = 0.00258224 1.99182e-09 Force max component initial, final = 0.00196909 4.53272e-10 Final line search alpha, max atom move = 0.5 2.26636e-10 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91807 | 0.91807 | 0.91807 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 1.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Other | | 0.03204 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 42404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42404 -2.7727442 -2.7727442 -0.52342938 0.72128024 -0.91263159 -1.3789368 -2.7727442 0 42500 -2.7727452 -2.7727452 0.014591413 0.0077638512 0.010003826 0.026006563 -2.7727452 0 42600 -2.7727452 -2.7727452 0.0060594025 0.003496854 0.003908231 0.010773123 -2.7727452 0 42700 -2.7727452 -2.7727452 0.00045472698 0.00029311158 0.00026816371 0.00080290565 -2.7727452 0 42764 -2.7727452 -2.7727452 1.6091823e-06 5.548191e-06 7.368256e-06 -8.0889001e-06 -2.7727452 0 Loop time of 1.12181 on 1 procs for 360 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7727441723 -2.77274524393 -2.77274524393 Force two-norm initial, final = 0.00255564 2.14608e-08 Force max component initial, final = 0.00190858 1.11959e-08 Final line search alpha, max atom move = 0.5 5.59794e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05314 | 0.05314 | 0.05314 | 0.0 | 4.74 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.04805 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 42764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42764 -2.7728849 -2.7728849 -0.50314873 0.7438436 -0.92703789 -1.3262519 -2.7728849 0 42800 -2.7728859 -2.7728859 0.011137915 0.0078084781 0.0030148986 0.022590368 -2.7728859 0 42900 -2.7728859 -2.7728859 -0.00094055245 -0.00099143374 -0.0011346132 -0.00069561038 -2.7728859 0 43000 -2.7728859 -2.7728859 1.6169796e-05 9.6900368e-06 4.9755209e-05 -1.0935859e-05 -2.7728859 0 43100 -2.7728859 -2.7728859 -2.8839921e-07 -1.4846463e-06 -1.1296529e-06 1.7491016e-06 -2.7728859 0 43119 -2.7728859 -2.7728859 -5.44381e-10 -4.1036106e-09 1.0624393e-08 -8.1539254e-09 -2.7728859 0 Loop time of 1.31018 on 1 procs for 355 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77288488785 -2.7728858861 -2.7728858861 Force two-norm initial, final = 0.00252 3.37105e-10 Force max component initial, final = 0.0018356 7.31623e-11 Final line search alpha, max atom move = 0.5 3.65811e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2593 | 1.2593 | 1.2593 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012138 | 0.012138 | 0.012138 | 0.0 | 0.93 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.04 Other | | 0.03804 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 43119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43119 -2.773019 -2.773019 -0.4792662 0.76622105 -0.93990562 -1.264114 -2.773019 0 43200 -2.7730199 -2.7730199 0.015164926 0.012435949 0.009449082 0.023609747 -2.7730199 0 43300 -2.7730199 -2.7730199 -0.00077084782 -0.00040991309 -0.00071052655 -0.0011921038 -2.7730199 0 43314 -2.7730199 -2.7730199 4.2200854e-05 -9.6835472e-05 0.000364528 -0.00014108997 -2.7730199 0 Loop time of 0.534485 on 1 procs for 195 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77301898956 -2.77301990413 -2.77301990413 Force two-norm initial, final = 0.00247545 5.69905e-07 Force max component initial, final = 0.00174954 5.04509e-07 Final line search alpha, max atom move = 1 5.04509e-07 Iterations, force evaluations = 195 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49345 | 0.49345 | 0.49345 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 4.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.05 Other | | 0.01872 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 43314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43314 -2.7731454 -2.7731454 -0.45159606 0.78823638 -0.95071587 -1.1923087 -2.7731454 0 43400 -2.7731462 -2.7731462 0.00034654023 -0.010856348 0.0064818258 0.0054141427 -2.7731462 0 43500 -2.7731462 -2.7731462 0.0022040599 0.0017441973 0.0070587232 -0.0021907409 -2.7731462 0 43600 -2.7731462 -2.7731462 -0.00027681583 -0.00043662958 -5.7996258e-06 -0.00038801827 -2.7731462 0 43668 -2.7731462 -2.7731462 -9.5008291e-08 5.8377188e-06 2.5771646e-06 -8.6999083e-06 -2.7731462 0 Loop time of 1.04565 on 1 procs for 354 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77314540428 -2.77314622594 -2.77314622594 Force two-norm initial, final = 0.00242223 1.53975e-08 Force max component initial, final = 0.00165011 1.20405e-08 Final line search alpha, max atom move = 0.5 6.02024e-09 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9828 | 0.9828 | 0.9828 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 1.13 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.05044 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 43668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43668 -2.773263 -2.773263 -0.4201444 0.81006731 -0.96042959 -1.1100709 -2.773263 0 43700 -2.7732637 -2.7732637 0.0077022439 -0.065934172 0.036549506 0.052491397 -2.7732637 0 43800 -2.7732637 -2.7732637 0.015021038 0.012599595 0.022893964 0.0095695546 -2.7732637 0 43900 -2.7732637 -2.7732637 -0.003554206 0.0036906987 -0.0049505761 -0.0094027406 -2.7732637 0 44000 -2.7732637 -2.7732637 -1.1537494e-05 -9.5889539e-05 1.7227236e-05 4.4049821e-05 -2.7732637 0 44023 -2.7732637 -2.7732637 -3.2296889e-08 1.9230506e-06 4.106792e-06 -6.1267333e-06 -2.7732637 0 Loop time of 1.1229 on 1 procs for 355 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77326302148 -2.77326374329 -2.77326374329 Force two-norm initial, final = 0.00236164 6.06709e-08 Force max component initial, final = 0.00153626 1.48401e-08 Final line search alpha, max atom move = 0.5 7.42003e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012503 | 0.012503 | 0.012503 | 0.0 | 1.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.05 Other | | 0.05683 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 44023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44023 -2.7733707 -2.7733707 -0.38468889 0.83128482 -0.96782668 -1.0175248 -2.7733707 0 44100 -2.7733713 -2.7733713 0.047529756 0.03527391 0.028440604 0.078874755 -2.7733713 0 44200 -2.7733713 -2.7733713 -0.0041594817 -0.0078781818 -0.0020605493 -0.0025397141 -2.7733713 0 44300 -2.7733713 -2.7733713 -2.7538484e-06 1.0398394e-05 2.2763957e-05 -4.1423896e-05 -2.7733713 0 44379 -2.7733713 -2.7733713 -1.2230487e-08 1.585683e-07 -6.8997167e-08 -1.2626259e-07 -2.7733713 0 Loop time of 1.33596 on 1 procs for 356 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77337070224 -2.77337131934 -2.77337131934 Force two-norm initial, final = 0.00229419 2.59968e-09 Force max component initial, final = 0.00140814 6.11688e-10 Final line search alpha, max atom move = 0.5 3.05844e-10 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2408 | 1.2408 | 1.2408 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 0.89 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.04 Other | | 0.08261 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 44379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44379 -2.7734673 -2.7734673 -0.34520463 0.85185987 -0.97314937 -0.91432437 -2.7734673 0 44400 -2.7734678 -2.7734678 0.0015544468 0.0079724809 0.01604506 -0.019354201 -2.7734678 0 44500 -2.7734678 -2.7734678 -5.2457385e-05 0.00029479482 0.0021188938 -0.0025710608 -2.7734678 0 44600 -2.7734678 -2.7734678 2.3223877e-05 0.00053741138 -0.00010735837 -0.00036038138 -2.7734678 0 44700 -2.7734678 -2.7734678 8.7484155e-05 0.00021504152 -5.7901672e-05 0.00010531262 -2.7734678 0 44734 -2.7734678 -2.7734678 -2.797824e-06 -2.1872639e-06 -1.832377e-06 -4.3738311e-06 -2.7734678 0 Loop time of 0.998649 on 1 procs for 355 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77346728718 -2.77346779762 -2.77346779762 Force two-norm initial, final = 0.00222176 1.98833e-07 Force max component initial, final = 0.0013467 4.01671e-08 Final line search alpha, max atom move = 0.5 2.00835e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95107 | 0.95107 | 0.95107 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011685 | 0.011685 | 0.011685 | 0.0 | 1.17 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.03524 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 44734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44734 -2.7735524 -2.7735524 -0.48079641 0.39295836 -0.97626942 -0.85907816 -2.7735524 0 44800 -2.7735529 -2.7735529 0.0024957081 0.0057577554 0.0096098705 -0.0078805014 -2.7735529 0 44900 -2.7735529 -2.7735529 9.9086137e-06 -0.00042236564 -5.7202233e-05 0.00050929372 -2.7735529 0 44957 -2.7735529 -2.7735529 0.00031951513 0.00038036839 0.00050816433 7.001267e-05 -2.7735529 0 Loop time of 0.646806 on 1 procs for 223 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77355242466 -2.77355285983 -2.77355285983 Force two-norm initial, final = 0.00191072 8.86927e-07 Force max component initial, final = 0.00135099 7.03217e-07 Final line search alpha, max atom move = 1 7.03217e-07 Iterations, force evaluations = 223 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61735 | 0.61735 | 0.61735 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073326 | 0.0073326 | 0.0073326 | 0.0 | 1.13 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.05 Other | | 0.02172 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 44957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44957 -2.773625 -2.773625 -0.25614412 0.88536201 -0.97716246 -0.67663192 -2.773625 0 45000 -2.7736253 -2.7736253 0.00012082003 0.0014300297 0.003610275 -0.0046778446 -2.7736253 0 45100 -2.7736253 -2.7736253 -0.00056675306 -0.0012864997 -0.0005206887 0.00010692925 -2.7736253 0 45200 -2.7736253 -2.7736253 -0.00027467819 -0.0010452241 -0.0013025345 0.0015237241 -2.7736253 0 45300 -2.7736253 -2.7736253 4.7684562e-06 8.2827605e-06 -1.5257559e-05 2.1280167e-05 -2.7736253 0 45400 -2.7736253 -2.7736253 -1.8073973e-07 -2.5708593e-07 -6.2478645e-08 -2.2265463e-07 -2.7736253 0 45433 -2.7736253 -2.7736253 4.6148136e-08 1.0994152e-07 -7.7833111e-09 3.6286195e-08 -2.7736253 0 Loop time of 1.79961 on 1 procs for 476 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77362500866 -2.77362531513 -2.77362531513 Force two-norm initial, final = 0.00206848 1.70344e-10 Force max component initial, final = 0.00135219 1.52127e-10 Final line search alpha, max atom move = 1 1.52127e-10 Iterations, force evaluations = 476 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7012 | 1.7012 | 1.7012 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 0.95 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.04 Other | | 0.08038 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 45433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45433 -2.773683 -2.773683 -0.20486716 0.90259124 -0.9760806 -0.54111212 -2.773683 0 45500 -2.7736832 -2.7736832 0.014079366 0.030411223 -0.0015876859 0.013414562 -2.7736832 0 45600 -2.7736832 -2.7736832 4.4205569e-05 -0.0017127223 0.0017903919 5.4947122e-05 -2.7736832 0 45700 -2.7736832 -2.7736832 -0.0011525047 0.00021807869 -0.0025846972 -0.0010908955 -2.7736832 0 45793 -2.7736832 -2.7736832 -4.8387743e-07 4.612178e-06 -2.9557708e-06 -3.1080395e-06 -2.7736832 0 Loop time of 1.04876 on 1 procs for 360 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77368300029 -2.77368321765 -2.77368321765 Force two-norm initial, final = 0.00199783 8.3179e-08 Force max component initial, final = 0.00135067 2.0461e-08 Final line search alpha, max atom move = 0.5 1.02305e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 1.07 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.05 Other | | 0.03489 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45793 -2.7737253 -2.7737253 -0.14937088 0.91888147 -0.97201237 -0.39498174 -2.7737253 0 45800 -2.7737254 -2.7737254 0.071179568 0.09599843 -0.078600194 0.19614047 -2.7737254 0 45900 -2.7737255 -2.7737255 0.00017595362 -0.00012341421 -0.00023627104 0.0008875461 -2.7737255 0 46000 -2.7737255 -2.7737255 0.00010224484 5.0672749e-05 0.00023890023 1.7161543e-05 -2.7737255 0 46100 -2.7737255 -2.7737255 1.0806407e-05 2.1521132e-05 9.0857057e-06 1.8123834e-06 -2.7737255 0 46152 -2.7737255 -2.7737255 8.8676033e-10 -1.825747e-09 7.7797361e-09 -3.2937081e-09 -2.7737255 0 Loop time of 1.74739 on 1 procs for 359 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77372531222 -2.77372545556 -2.77372545556 Force two-norm initial, final = 0.00193631 5.28785e-10 Force max component initial, final = 0.00134503 1.18025e-10 Final line search alpha, max atom move = 0.5 5.90123e-11 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6191 | 1.6191 | 1.6191 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037974 | 0.037974 | 0.037974 | 0.0 | 2.17 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.04 Other | | 0.08949 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46152 -2.7737509 -2.7737509 -0.090130404 0.9336484 -0.96540423 -0.23863538 -2.7737509 0 46200 -2.773751 -2.773751 0.0021050552 0.020749307 -0.0044890075 -0.0099451336 -2.773751 0 46266 -2.773751 -2.773751 -0.00040327234 -0.00065632943 -0.00070396574 0.00015047815 -2.773751 0 Loop time of 0.560409 on 1 procs for 114 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77375087674 -2.77375096624 -2.77375096624 Force two-norm initial, final = 0.00188989 1.53362e-06 Force max component initial, final = 0.00133587 9.74143e-07 Final line search alpha, max atom move = 1 9.74143e-07 Iterations, force evaluations = 114 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53232 | 0.53232 | 0.53232 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003901 | 0.003901 | 0.003901 | 0.0 | 0.70 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Other | | 0.02398 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46266 -2.7737587 -2.7737587 -0.027763828 0.94604922 -0.95693458 -0.072406129 -2.7737587 0 46300 -2.7737588 -2.7737588 0.00022496089 -0.0023359591 0.0016978378 0.0013130039 -2.7737588 0 46400 -2.7737588 -2.7737588 -6.7917593e-05 -0.00048817579 -0.00049806876 0.00078249177 -2.7737588 0 46500 -2.7737588 -2.7737588 3.2652038e-05 0.00035494336 -0.00055784546 0.00030085821 -2.7737588 0 46600 -2.7737588 -2.7737588 2.6557099e-05 0.00012593357 -8.2503641e-05 3.6241371e-05 -2.7737588 0 46624 -2.7737588 -2.7737588 1.3287279e-07 1.0736453e-06 3.6402747e-06 -4.3153017e-06 -2.7737588 0 Loop time of 1.89789 on 1 procs for 358 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77375869224 -2.77375875364 -2.77375875364 Force two-norm initial, final = 0.00186492 3.36483e-08 Force max component initial, final = 0.00132414 6.41542e-09 Final line search alpha, max atom move = 0.5 3.20771e-09 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7469 | 1.7469 | 1.7469 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 1.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.03 Other | | 0.1209 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46624 -2.7737495 -2.7737495 0.032720991 -0.95000505 0.96155289 0.086615125 -2.7737495 0 46700 -2.7737496 -2.7737496 0.00077418453 0.00095623794 0.0016319555 -0.00026563987 -2.7737496 0 46791 -2.7737496 -2.7737496 8.2593539e-07 5.4091877e-05 4.8681516e-05 -0.00010029559 -2.7737496 0 Loop time of 0.799465 on 1 procs for 167 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77374952665 -2.77374958968 -2.77374958968 Force two-norm initial, final = 0.00187454 1.72667e-07 Force max component initial, final = 0.00133053 1.38782e-07 Final line search alpha, max atom move = 1 1.38782e-07 Iterations, force evaluations = 167 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75647 | 0.75647 | 0.75647 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056467 | 0.0056467 | 0.0056467 | 0.0 | 0.71 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.03 Other | | 0.03707 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46791 -2.7737227 -2.7737227 0.095516305 -0.93831095 0.97231962 0.25254024 -2.7737227 0 46800 -2.7737227 -2.7737227 -0.020723647 -0.0051978492 0.0228067 -0.07977979 -2.7737227 0 46877 -2.7737228 -2.7737228 -0.00048165921 -0.00044000588 -0.00031878692 -0.00068618483 -2.7737228 0 Loop time of 0.408106 on 1 procs for 86 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7737226605 -2.77372275405 -2.77372275405 Force two-norm initial, final = 0.00190479 1.21499e-06 Force max component initial, final = 0.00134543 9.49496e-07 Final line search alpha, max atom move = 1 9.49496e-07 Iterations, force evaluations = 86 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39575 | 0.39575 | 0.39575 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030875 | 0.0030875 | 0.0030875 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.04 Other | | 0.00906 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46877 -2.7736791 -2.7736791 0.15444373 -0.92531253 0.98002855 0.40861515 -2.7736791 0 46900 -2.7736792 -2.7736792 0.034866122 0.046950897 0.030314543 0.027332928 -2.7736792 0 47000 -2.7736792 -2.7736792 0.0013668324 0.0010692638 0.0006020592 0.0024291741 -2.7736792 0 47024 -2.7736792 -2.7736792 4.091444e-05 0.00076074239 0.00031255754 -0.00095055661 -2.7736792 0 Loop time of 0.76744 on 1 procs for 147 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77367910054 -2.77367924998 -2.77367924998 Force two-norm initial, final = 0.00195569 1.74898e-06 Force max component initial, final = 0.00135611 1.31532e-06 Final line search alpha, max atom move = 1 1.31532e-06 Iterations, force evaluations = 147 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72432 | 0.72432 | 0.72432 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02621 | 0.02621 | 0.02621 | 0.0 | 3.42 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.04 Other | | 0.01659 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47024 -2.7736199 -2.7736199 0.2107474 -0.90896037 0.986105 0.55509757 -2.7736199 0 47100 -2.7736201 -2.7736201 0.031859183 0.045340462 0.037372286 0.012864802 -2.7736201 0 47200 -2.7736201 -2.7736201 2.9002167e-06 7.60531e-07 1.5322269e-06 6.4078921e-06 -2.7736201 0 47300 -2.7736201 -2.7736201 -4.5062099e-08 -3.1561722e-07 -2.1738163e-07 3.9781255e-07 -2.7736201 0 47313 -2.7736201 -2.7736201 1.706006e-08 1.717206e-07 1.5868995e-07 -2.7923038e-07 -2.7736201 0 Loop time of 1.50359 on 1 procs for 289 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77361992035 -2.77362014588 -2.77362014588 Force two-norm initial, final = 0.00202065 6.84617e-10 Force max component initial, final = 0.00136453 3.86385e-10 Final line search alpha, max atom move = 1 3.86385e-10 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 1.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.03 Other | | 0.03204 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 47313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47313 -2.7735462 -2.7735462 0.26267096 -0.89309444 0.98863943 0.69246788 -2.7735462 0 47400 -2.7735466 -2.7735466 -0.0079482318 -0.014199832 -0.012496822 0.0028519592 -2.7735466 0 47500 -2.7735466 -2.7735466 7.717127e-05 0.00010784083 0.00013858547 -1.4912495e-05 -2.7735466 0 47509 -2.7735466 -2.7735466 -1.0858484e-05 -6.9548349e-05 -9.7548561e-05 0.00013452146 -2.7735466 0 Loop time of 1.02731 on 1 procs for 196 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7735462418 -2.77354655818 -2.77354655818 Force two-norm initial, final = 0.00209597 2.50772e-07 Force max component initial, final = 0.00136805 1.86146e-07 Final line search alpha, max atom move = 1 1.86146e-07 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96543 | 0.96543 | 0.96543 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 2.25 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.04 Other | | 0.03832 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 47509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47509 -2.7734601 -2.7734601 0.48737067 -0.40274695 0.98886125 0.87599772 -2.7734601 0 47600 -2.7734605 -2.7734605 -0.016053584 0.0084630848 -0.029529966 -0.027093871 -2.7734605 0 47700 -2.7734605 -2.7734605 -0.00021481638 0.00072772793 -0.0017120852 0.00033990815 -2.7734605 0 47800 -2.7734605 -2.7734605 0.00092211136 0.001095782 0.00068962741 0.00098092472 -2.7734605 0 47869 -2.7734605 -2.7734605 1.4099619e-07 -2.8393093e-06 1.780511e-06 1.4817869e-06 -2.7734605 0 Loop time of 1.17539 on 1 procs for 360 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77346010158 -2.77346054858 -2.77346054858 Force two-norm initial, final = 0.00194268 3.20699e-08 Force max component initial, final = 0.00136838 5.48611e-09 Final line search alpha, max atom move = 0.5 2.74306e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0866 | 1.0866 | 1.0866 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013631 | 0.013631 | 0.013631 | 0.0 | 1.16 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.07433 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 47869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47869 -2.7733626 -2.7733626 0.35229065 -0.86150154 0.98624829 0.9321252 -2.7733626 0 47900 -2.773363 -2.773363 -0.1524379 -0.040799295 -0.16375847 -0.25275592 -2.773363 0 48000 -2.7733631 -2.7733631 0.00035192292 0.0012480528 0.0020165818 -0.0022088658 -2.7733631 0 48100 -2.7733631 -2.7733631 0.0003204375 0.0003648628 0.00037555528 0.00022089443 -2.7733631 0 48200 -2.7733631 -2.7733631 2.3499411e-05 1.9171675e-05 1.0162787e-05 4.1163771e-05 -2.7733631 0 48224 -2.7733631 -2.7733631 5.5938693e-09 -1.9514009e-07 2.3938891e-07 -2.7467212e-08 -2.7733631 0 Loop time of 1.08285 on 1 procs for 355 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77336256045 -2.77336308364 -2.77336308364 Force two-norm initial, final = 0.00225505 3.29819e-09 Force max component initial, final = 0.0013648 5.37024e-10 Final line search alpha, max atom move = 0.5 2.68512e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 1.12 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.03445 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19774 ave 19774 max 19774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19774 Ave neighs/atom = 170.466 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 : 48224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48224 -2.773254 -2.773254 0.39223529 -0.84148176 0.98179158 1.0363961 -2.773254 0 48300 -2.7732546 -2.7732546 -0.050548776 -0.068688681 -0.052710035 -0.030247611 -2.7732546 0 48400 -2.7732546 -2.7732546 -9.5245406e-06 0.0001268687 0.00068765432 -0.00084309664 -2.7732546 0 48500 -2.7732546 -2.7732546 2.9752056e-05 3.9805755e-05 1.6568117e-06 4.7793601e-05 -2.7732546 0 48551 -2.7732546 -2.7732546 7.5196734e-06 1.0091668e-05 2.158849e-06 1.0308503e-05 -2.7732546 0 Loop time of 1.49145 on 1 procs for 327 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.773253966 -2.77325459692 -2.77325459692 Force two-norm initial, final = 0.00232995 2.02581e-08 Force max component initial, final = 0.00143423 1.42654e-08 Final line search alpha, max atom move = 1 1.42654e-08 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3448 | 1.3448 | 1.3448 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 0.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.016389 | 0.016389 | 0.016389 | 0.0 | 1.10 Other | | 0.1178 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 48551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48551 -2.7731355 -2.7731355 0.42814508 -0.82067943 0.97511733 1.1299973 -2.7731355 0 48600 -2.7731362 -2.7731362 0.029871577 0.019549929 0.039905821 0.030158982 -2.7731362 0 48700 -2.7731362 -2.7731362 -0.00028259775 -0.0013620285 -7.4424349e-05 0.00058865958 -2.7731362 0 48800 -2.7731362 -2.7731362 -1.0526448e-05 1.9937913e-06 1.1609186e-05 -4.5182321e-05 -2.7731362 0 48897 -2.7731362 -2.7731362 2.3704542e-06 5.4889326e-07 -2.4490339e-06 9.0115032e-06 -2.7731362 0 Loop time of 1.03481 on 1 procs for 346 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77313550849 -2.77313624517 -2.77313624517 Force two-norm initial, final = 0.00239952 1.3018e-08 Force max component initial, final = 0.0015638 1.24709e-08 Final line search alpha, max atom move = 1 1.24709e-08 Iterations, force evaluations = 346 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9814 | 0.9814 | 0.9814 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 1.32 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.03898 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 48897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48897 -2.7730083 -2.7730083 0.46004972 -0.79926777 0.96634233 1.2130746 -2.7730083 0 48900 -2.7730085 -2.7730085 0.058840261 -0.022069632 -0.68371689 0.8823073 -2.7730085 0 49000 -2.7730092 -2.7730092 0.0099727864 0.038568652 0.0054194017 -0.014069695 -2.7730092 0 49100 -2.7730092 -2.7730092 -5.5323322e-05 8.9267643e-05 -0.00012424085 -0.00013099676 -2.7730092 0 49200 -2.7730092 -2.7730092 -1.6207768e-05 -3.4485896e-05 8.2369926e-06 -2.23744e-05 -2.7730092 0 49241 -2.7730092 -2.7730092 -3.8698992e-06 6.2110118e-06 -3.7906724e-07 -1.7441642e-05 -2.7730092 0 Loop time of 1.60114 on 1 procs for 344 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77300832738 -2.77300916482 -2.77300916482 Force two-norm initial, final = 0.00246211 2.59072e-08 Force max component initial, final = 0.00167881 2.41378e-08 Final line search alpha, max atom move = 1 2.41378e-08 Iterations, force evaluations = 344 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 1.63 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.04 Other | | 0.06561 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 49241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49241 -2.7728735 -2.7728735 0.48804375 -0.77734546 0.95561482 1.2858619 -2.7728735 0 49300 -2.7728744 -2.7728744 0.12690269 0.14108302 0.12723142 0.11239364 -2.7728744 0 49400 -2.7728745 -2.7728745 0.00039737611 0.0003663011 0.00033663404 0.00048919319 -2.7728745 0 49500 -2.7728745 -2.7728745 1.8153611e-05 2.0829877e-05 2.2461853e-05 1.1169102e-05 -2.7728745 0 49558 -2.7728745 -2.7728745 1.2906725e-06 -5.6315827e-06 -3.2771415e-06 1.2780742e-05 -2.7728745 0 Loop time of 1.45616 on 1 procs for 317 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77287353213 -2.77287446294 -2.77287446294 Force two-norm initial, final = 0.00251657 1.99844e-08 Force max component initial, final = 0.00177959 1.7688e-08 Final line search alpha, max atom move = 1 1.7688e-08 Iterations, force evaluations = 317 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048012 | 0.048012 | 0.048012 | 0.0 | 3.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.04 Other | | 0.0494 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49558 -2.7727322 -2.7727322 0.51224964 -0.75506547 0.94306203 1.3487524 -2.7727322 0 49600 -2.7727332 -2.7727332 -0.04193611 -0.054821071 -0.057897741 -0.013089519 -2.7727332 0 49700 -2.7727332 -2.7727332 -0.022708492 0.0072674943 -0.0059793849 -0.069413585 -2.7727332 0 49800 -2.7727332 -2.7727332 -0.0011986623 -0.0063441478 -0.0091560151 0.011904176 -2.7727332 0 49900 -2.7727332 -2.7727332 0.001029289 0.0026385095 0.0028909667 -0.0024416092 -2.7727332 0 49919 -2.7727332 -2.7727332 3.3587363e-05 6.0594998e-05 0.00034803834 -0.00030787125 -2.7727332 0 Loop time of 1.65083 on 1 procs for 361 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77273219503 -2.77273320988 -2.77273320988 Force two-norm initial, final = 0.00256227 1.15755e-06 Force max component initial, final = 0.00186668 4.81689e-07 Final line search alpha, max atom move = 1 4.81689e-07 Iterations, force evaluations = 361 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5591 | 1.5591 | 1.5591 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025728 | 0.025728 | 0.025728 | 0.0 | 1.56 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.06523 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49919 -2.7725853 -2.7725853 0.5328272 -0.73245768 0.9292073 1.401732 -2.7725853 0 50000 -2.7725864 -2.7725864 -0.0081991782 -0.046229703 -0.020901641 0.042533809 -2.7725864 0 50100 -2.7725864 -2.7725864 -0.0036039037 -0.0026277712 0.0058336117 -0.014017552 -2.7725864 0 50200 -2.7725864 -2.7725864 0.011527421 0.0085864453 0.0088648259 0.017130992 -2.7725864 0 50300 -2.7725864 -2.7725864 0.00064854499 0.0012357853 -0.00072890094 0.0014387506 -2.7725864 0 50398 -2.7725864 -2.7725864 -3.2883873e-06 -3.1230453e-06 -2.4017648e-06 -4.3403519e-06 -2.7725864 0 Loop time of 2.20963 on 1 procs for 479 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77258534167 -2.77258643378 -2.77258643378 Force two-norm initial, final = 0.00259867 9.14267e-09 Force max component initial, final = 0.00194007 6.00721e-09 Final line search alpha, max atom move = 1 6.00721e-09 Iterations, force evaluations = 479 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0917 | 2.0917 | 2.0917 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034549 | 0.034549 | 0.034549 | 0.0 | 1.56 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.04 Other | | 0.08243 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50398 -2.772434 -2.772434 0.54979334 -0.70977082 0.91306429 1.4460865 -2.772434 0 50400 -2.7724341 -2.7724341 0.081720508 0.2438102 0.099512542 -0.098161225 -2.7724341 0 50500 -2.7724351 -2.7724351 0.00072138434 0.00077030127 0.00037290189 0.0010209499 -2.7724351 0 50600 -2.7724351 -2.7724351 -1.9140743e-06 8.7536218e-07 -4.1651184e-06 -2.4524668e-06 -2.7724351 0 50644 -2.7724351 -2.7724351 6.4029798e-08 -3.2746909e-07 6.0746491e-07 -8.7906421e-08 -2.7724351 0 Loop time of 0.837389 on 1 procs for 246 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77243396503 -2.7724351155 -2.7724351155 Force two-norm initial, final = 0.00262575 1.36992e-09 Force max component initial, final = 0.00200152 8.40797e-10 Final line search alpha, max atom move = 1 8.40797e-10 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77964 | 0.77964 | 0.77964 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029702 | 0.029702 | 0.029702 | 0.0 | 3.55 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.02747 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50644 -2.772279 -2.772279 0.56345497 -0.68694474 0.89589528 1.4814144 -2.772279 0 50700 -2.7722802 -2.7722802 0.069492963 0.076655261 0.076888577 0.054935052 -2.7722802 0 50800 -2.7722802 -2.7722802 -0.00046001309 -0.00039284201 -0.00034664641 -0.00064055086 -2.7722802 0 50900 -2.7722802 -2.7722802 2.0483567e-05 1.5182822e-05 1.4928106e-05 3.1339773e-05 -2.7722802 0 50993 -2.7722802 -2.7722802 3.030924e-07 1.6873884e-06 1.6959118e-06 -2.474023e-06 -2.7722802 0 Loop time of 1.29539 on 1 procs for 349 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77227898578 -2.77228018625 -2.77228018625 Force two-norm initial, final = 0.00264346 4.78637e-09 Force max component initial, final = 0.00205049 3.42437e-09 Final line search alpha, max atom move = 1 3.42437e-09 Iterations, force evaluations = 349 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 1.01 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.04 Other | | 0.05219 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50993 -2.7721213 -2.7721213 0.5739274 -0.66410028 0.87745477 1.5084277 -2.7721213 0 51000 -2.7721222 -2.7721222 -0.096309185 -0.014914107 -0.34739704 0.073383589 -2.7721222 0 51100 -2.7721225 -2.7721225 0.0026393172 0.0019739296 0.0017876421 0.0041563801 -2.7721225 0 51200 -2.7721225 -2.7721225 6.0906005e-05 -0.0020634841 0.00056292843 0.0016832736 -2.7721225 0 51300 -2.7721225 -2.7721225 -6.1220507e-06 -6.9810232e-06 -4.2738634e-06 -7.1112656e-06 -2.7721225 0 51348 -2.7721225 -2.7721225 -9.1809091e-10 -2.01827e-09 -1.3801364e-08 1.3065361e-08 -2.7721225 0 Loop time of 1.41477 on 1 procs for 355 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77212128693 -2.77212252527 -2.77212252527 Force two-norm initial, final = 0.00265198 1.11774e-09 Force max component initial, final = 0.00208795 2.09764e-10 Final line search alpha, max atom move = 0.5 1.04882e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 0.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.06729 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51348 -2.7719617 -2.7719617 0.58138873 -0.64130106 0.8578692 1.527598 -2.7719617 0 51400 -2.7719629 -2.7719629 -0.023372417 -0.12720528 0.0027649059 0.054323123 -2.7719629 0 51500 -2.771963 -2.771963 0.0053920534 0.0020346599 0.0058123896 0.0083291108 -2.771963 0 51600 -2.771963 -2.771963 0.00018355235 0.00028757571 0.00068154364 -0.00041846232 -2.771963 0 51700 -2.771963 -2.771963 8.9281116e-07 1.2096689e-05 -7.9778379e-06 -1.4404179e-06 -2.771963 0 51729 -2.771963 -2.771963 1.9483782e-06 -1.0012154e-05 1.0705987e-05 5.1513012e-06 -2.771963 0 Loop time of 1.4731 on 1 procs for 381 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77196169474 -2.77196295895 -2.77196295895 Force two-norm initial, final = 0.0026516 2.22523e-08 Force max component initial, final = 0.00211456 1.48199e-08 Final line search alpha, max atom move = 1 1.48199e-08 Iterations, force evaluations = 381 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 0.98 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.08205 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51729 -2.771801 -2.771801 0.58601965 -0.61860301 0.83727507 1.5393869 -2.771801 0 51800 -2.7718023 -2.7718023 0.00053519531 -0.0083215018 0.0094873697 0.00043971802 -2.7718023 0 51871 -2.7718023 -2.7718023 -1.3473051e-05 -3.116858e-05 -6.8463922e-06 -2.4041819e-06 -2.7718023 0 Loop time of 0.656498 on 1 procs for 142 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77180098221 -2.7718022607 -2.7718022607 Force two-norm initial, final = 0.00264267 5.9614e-08 Force max component initial, final = 0.00213095 4.3149e-08 Final line search alpha, max atom move = 1 4.3149e-08 Iterations, force evaluations = 142 283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63685 | 0.63685 | 0.63685 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048602 | 0.0048602 | 0.0048602 | 0.0 | 0.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Other | | 0.01456 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 51871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51871 -2.7716399 -2.7716399 0.58797851 -0.59605209 0.81574654 1.5442411 -2.7716399 0 51900 -2.7716411 -2.7716411 0.036171456 0.13381483 -0.14343305 0.11813259 -2.7716411 0 52000 -2.7716412 -2.7716412 -0.00040614912 -0.0017297309 0.00054122281 -2.9939235e-05 -2.7716412 0 52100 -2.7716412 -2.7716412 -8.8045474e-05 -0.00029849263 -5.9357915e-05 9.3714128e-05 -2.7716412 0 52200 -2.7716412 -2.7716412 -2.2173815e-05 -2.178409e-05 -2.5683379e-05 -1.9053976e-05 -2.7716412 0 52216 -2.7716412 -2.7716412 4.4853482e-06 9.2185806e-06 9.4557489e-07 3.2918891e-06 -2.7716412 0 Loop time of 1.12728 on 1 procs for 345 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77163986962 -2.77164115151 -2.77164115151 Force two-norm initial, final = 0.00262556 1.41288e-08 Force max component initial, final = 0.00213775 1.27624e-08 Final line search alpha, max atom move = 1 1.27624e-08 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011984 | 0.011984 | 0.011984 | 0.0 | 1.06 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.05 Other | | 0.03579 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 52216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52216 -2.771479 -2.771479 0.58748913 -0.57360815 0.7934408 1.5426347 -2.771479 0 52300 -2.7714803 -2.7714803 -0.0021428927 -0.0014194615 -0.0019009944 -0.0031082223 -2.7714803 0 52400 -2.7714803 -2.7714803 2.9578639e-05 2.8297163e-05 5.5215195e-05 5.2235598e-06 -2.7714803 0 52500 -2.7714803 -2.7714803 5.3768637e-08 -5.3847579e-07 5.8619982e-07 1.1358189e-07 -2.7714803 0 52594 -2.7714803 -2.7714803 -9.0419238e-07 -1.3517948e-07 -1.4224325e-06 -1.1549651e-06 -2.7714803 0 Loop time of 1.82411 on 1 procs for 378 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77147902655 -2.77148030107 -2.77148030107 Force two-norm initial, final = 0.00260072 2.54917e-09 Force max component initial, final = 0.0021356 1.96924e-09 Final line search alpha, max atom move = 1 1.96924e-09 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7254 | 1.7254 | 1.7254 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 0.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.08139 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 52594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52594 -2.7713191 -2.7713191 0.76252842 -0.25354264 0.77042457 1.7707033 -2.7713191 0 52600 -2.7713201 -2.7713201 0.086691534 0.021436314 0.084421293 0.15421699 -2.7713201 0 52700 -2.7713205 -2.7713205 -0.0024360926 -0.051603491 0.053397875 -0.009102662 -2.7713205 0 52800 -2.7713205 -2.7713205 0.021488088 0.018292522 0.025021344 0.021150397 -2.7713205 0 52900 -2.7713205 -2.7713205 -0.0018922528 0.0044512356 -0.0092250709 -0.00090292303 -2.7713205 0 53000 -2.7713205 -2.7713205 -0.00035919131 0.000389503 -0.0011563328 -0.00031074418 -2.7713205 0 53100 -2.7713205 -2.7713205 -7.178469e-06 2.0444774e-05 -1.6248657e-05 -2.5731524e-05 -2.7713205 0 53200 -2.7713205 -2.7713205 1.8289054e-07 5.0592342e-07 6.4278752e-08 -2.153054e-08 -2.7713205 0 53252 -2.7713205 -2.7713205 1.7312423e-08 1.7300705e-08 1.0797351e-08 2.3839214e-08 -2.7713205 0 Loop time of 2.32401 on 1 procs for 658 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77131908632 -2.77132054884 -2.77132054884 Force two-norm initial, final = 0.00276801 4.43289e-11 Force max component initial, final = 0.00245143 3.30038e-11 Final line search alpha, max atom move = 1 3.30038e-11 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2012 | 2.2012 | 2.2012 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.95 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.91 Other | | 0.07928 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 53252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53252 -2.7711623 -2.7711623 0.57724714 -0.53097898 0.74582653 1.5168939 -2.7711623 0 53300 -2.7711635 -2.7711635 0.020797568 0.010732015 0.034619213 0.017041476 -2.7711635 0 53400 -2.7711635 -2.7711635 -0.00070533039 0.0020253439 -0.0020831395 -0.0020581956 -2.7711635 0 53500 -2.7711635 -2.7711635 4.5660594e-07 -2.7222249e-05 1.7984339e-05 1.0607727e-05 -2.7711635 0 53600 -2.7711635 -2.7711635 4.2197098e-06 8.3857003e-06 2.3044383e-06 1.9689908e-06 -2.7711635 0 53657 -2.7711635 -2.7711635 -2.3696258e-08 -1.9837304e-08 -3.6972412e-08 -1.4279057e-08 -2.7711635 0 Loop time of 1.78673 on 1 procs for 405 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77116225956 -2.77116348801 -2.77116348801 Force two-norm initial, final = 0.00252393 4.04254e-10 Force max component initial, final = 0.00210014 7.24649e-11 Final line search alpha, max atom move = 0.5 3.62325e-11 Iterations, force evaluations = 405 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6864 | 1.6864 | 1.6864 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031737 | 0.031737 | 0.031737 | 0.0 | 1.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Other | | 0.06761 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 53657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53657 -2.7710072 -2.7710072 0.57034167 -0.50924719 0.72172035 1.4985518 -2.7710072 0 53700 -2.7710084 -2.7710084 -0.050909329 -0.050541447 -0.069813265 -0.032373276 -2.7710084 0 53800 -2.7710084 -2.7710084 0.0052550287 0.01562567 0.0029588785 -0.002819462 -2.7710084 0 53900 -2.7710084 -2.7710084 0.0003707657 -0.001943512 0.0011762633 0.0018795457 -2.7710084 0 54000 -2.7710084 -2.7710084 -0.00015587457 -5.4754116e-05 -0.00014065922 -0.00027221038 -2.7710084 0 54091 -2.7710084 -2.7710084 1.4933727e-05 6.150125e-06 2.015923e-05 1.8491827e-05 -2.7710084 0 Loop time of 1.90245 on 1 procs for 434 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77100718822 -2.77100838374 -2.77100838374 Force two-norm initial, final = 0.00247873 3.90258e-08 Force max component initial, final = 0.00207482 2.79121e-08 Final line search alpha, max atom move = 1 2.79121e-08 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7659 | 1.7659 | 1.7659 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 1.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.03 Other | | 0.1068 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 54091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54091 -2.7708546 -2.7708546 0.56162011 -0.48775608 0.69718382 1.4754326 -2.7708546 0 54100 -2.7708555 -2.7708555 -0.0097302237 -0.030254301 0.025447849 -0.02438422 -2.7708555 0 54200 -2.7708557 -2.7708557 -0.0056090289 -0.0028251752 -0.0051613168 -0.0088405947 -2.7708557 0 54300 -2.7708557 -2.7708557 -0.0037196642 -0.0045534373 -0.0024972925 -0.0041082629 -2.7708557 0 54400 -2.7708557 -2.7708557 -4.3986411e-05 -5.2750982e-05 -4.8138505e-05 -3.1069746e-05 -2.7708557 0 54444 -2.7708557 -2.7708557 -8.6212548e-07 2.5230473e-06 -6.6133504e-06 1.5039266e-06 -2.7708557 0 Loop time of 1.25641 on 1 procs for 353 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77085456316 -2.77085571901 -2.77085571901 Force two-norm initial, final = 0.00242765 1.35845e-08 Force max component initial, final = 0.00204289 9.15706e-09 Final line search alpha, max atom move = 0.5 4.57853e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 1.85 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.04 Other | | 0.0337 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 54444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54444 -2.7707048 -2.7707048 0.55118079 -0.46652926 0.67221844 1.4478532 -2.7707048 0 54500 -2.7707059 -2.7707059 -0.054463962 -0.052532036 -0.060014552 -0.0508453 -2.7707059 0 54600 -2.7707059 -2.7707059 0.0030799415 0.003645232 0.004343032 0.0012515604 -2.7707059 0 54700 -2.7707059 -2.7707059 -0.00012990585 -0.00019595752 -0.0003191096 0.00012534957 -2.7707059 0 54799 -2.7707059 -2.7707059 -2.0801251e-09 -2.6519406e-08 3.953387e-08 -1.925484e-08 -2.7707059 0 Loop time of 1.25307 on 1 procs for 355 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77070482567 -2.77070593596 -2.77070593596 Force two-norm initial, final = 0.00237104 4.26874e-09 Force max component initial, final = 0.00200477 9.58056e-10 Final line search alpha, max atom move = 0.5 4.79028e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01209 | 0.01209 | 0.01209 | 0.0 | 0.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.05 Other | | 0.03377 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 54799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54799 -2.7705584 -2.7705584 0.5392078 -0.4455604 0.64696708 1.4162167 -2.7705584 0 54800 -2.7705584 -2.7705584 -0.32663033 -0.55257054 -0.21699915 -0.21032129 -2.7705584 0 54900 -2.7705594 -2.7705594 -0.024340796 -0.030935246 0.024451912 -0.066539053 -2.7705594 0 55000 -2.7705594 -2.7705594 0.00037186961 -0.00029325589 -0.0012043431 0.0026132078 -2.7705594 0 55100 -2.7705594 -2.7705594 0.000205315 0.00067019153 0.00062854316 -0.00068278971 -2.7705594 0 55138 -2.7705594 -2.7705594 -1.3414624e-05 -5.40715e-05 7.8811429e-05 -6.4983801e-05 -2.7705594 0 Loop time of 0.822316 on 1 procs for 339 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77055837856 -2.77055943842 -2.77055943842 Force two-norm initial, final = 0.0023094 1.69907e-07 Force max component initial, final = 0.00196103 1.09133e-07 Final line search alpha, max atom move = 1 1.09133e-07 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7773 | 0.7773 | 0.7773 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01131 | 0.01131 | 0.01131 | 0.0 | 1.38 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.06 Other | | 0.03307 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 55138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55138 -2.7704156 -2.7704156 0.5257992 -0.42490386 0.62152473 1.3807767 -2.7704156 0 55200 -2.7704165 -2.7704165 0.029663113 -0.080763827 0.089932947 0.07982022 -2.7704165 0 55300 -2.7704166 -2.7704166 0.015585843 0.004229596 0.020760827 0.021767107 -2.7704166 0 55400 -2.7704166 -2.7704166 0.00056405748 -0.0046230322 0.0049735098 0.0013416948 -2.7704166 0 55500 -2.7704166 -2.7704166 -0.000232263 0.0011312384 -0.00014980171 -0.0016782256 -2.7704166 0 55600 -2.7704166 -2.7704166 6.6717838e-06 4.1379593e-06 1.3248615e-05 2.6287771e-06 -2.7704166 0 55700 -2.7704166 -2.7704166 7.641769e-07 3.4535519e-07 7.9739733e-07 1.1497782e-06 -2.7704166 0 55750 -2.7704166 -2.7704166 4.0436618e-07 5.501257e-07 -1.5754428e-07 8.2051712e-07 -2.7704166 0 Loop time of 2.32418 on 1 procs for 612 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77041558874 -2.77041659432 -2.77041659432 Force two-norm initial, final = 0.0022431 1.39537e-09 Force max component initial, final = 0.00191202 1.1362e-09 Final line search alpha, max atom move = 1 1.1362e-09 Iterations, force evaluations = 612 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1894 | 2.1894 | 2.1894 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.89 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.04 Other | | 0.1128 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 55750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55750 -2.7702768 -2.7702768 0.51111503 -0.40439651 0.59570837 1.3420332 -2.7702768 0 55800 -2.7702777 -2.7702777 -0.022698958 0.0035656331 -0.037944482 -0.033718023 -2.7702777 0 55900 -2.7702777 -2.7702777 -0.005770767 -0.022877714 0.0121629 -0.0065974871 -2.7702777 0 56000 -2.7702777 -2.7702777 -0.0057258004 -0.0098793982 -0.0044596273 -0.0028383759 -2.7702777 0 56100 -2.7702777 -2.7702777 -0.00046014937 0.00095999791 -0.0025046408 0.00016419478 -2.7702777 0 56200 -2.7702777 -2.7702777 -2.6021439e-05 -0.00039886919 -0.00022626448 0.00054706935 -2.7702777 0 56287 -2.7702777 -2.7702777 -8.1774097e-05 -0.00012789118 -8.2981811e-05 -3.4449302e-05 -2.7702777 0 Loop time of 2.09186 on 1 procs for 537 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77027679049 -2.77027773819 -2.77027773819 Force two-norm initial, final = 0.00217255 2.76131e-07 Force max component initial, final = 0.00185844 1.77111e-07 Final line search alpha, max atom move = 1 1.77111e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9618 | 1.9618 | 1.9618 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033494 | 0.033494 | 0.033494 | 0.0 | 1.60 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.09543 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 56287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56287 -2.7701423 -2.7701423 0.49514586 -0.38432771 0.5697171 1.3000482 -2.7701423 0 56300 -2.770143 -2.770143 0.087607356 0.040863227 0.16748704 0.054471803 -2.770143 0 56400 -2.7701432 -2.7701432 0.00090135055 0.0064761485 -0.0056993228 0.001927226 -2.7701432 0 56500 -2.7701432 -2.7701432 2.1155811e-05 -3.4356881e-05 0.00011815996 -2.0335643e-05 -2.7701432 0 56600 -2.7701432 -2.7701432 -3.5052666e-06 2.1690631e-06 -1.2365722e-05 -3.1914061e-07 -2.7701432 0 56644 -2.7701432 -2.7701432 9.4242171e-07 -1.132666e-06 6.2195725e-07 3.3379738e-06 -2.7701432 0 Loop time of 1.15643 on 1 procs for 357 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77014228616 -2.77014317348 -2.77014317348 Force two-norm initial, final = 0.00209801 5.03327e-09 Force max component initial, final = 0.00180035 4.62252e-09 Final line search alpha, max atom move = 1 4.62252e-09 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 1.05 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.05 Other | | 0.04932 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 56644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56644 -2.7700123 -2.7700123 0.47826054 -0.36425662 0.54376341 1.2552748 -2.7700123 0 56700 -2.7700133 -2.7700133 0.012983767 -0.040633298 0.034921018 0.044663581 -2.7700133 0 56800 -2.7700133 -2.7700133 -0.0027068614 -0.0032895052 -0.0020989733 -0.0027321057 -2.7700133 0 56900 -2.7700133 -2.7700133 -3.0430214e-05 -2.6766868e-05 7.4666895e-05 -0.00013919067 -2.7700133 0 57000 -2.7700133 -2.7700133 1.8738579e-08 1.5174354e-08 2.1257522e-08 1.9783862e-08 -2.7700133 0 Loop time of 0.923192 on 1 procs for 356 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77001234889 -2.77001331833 -2.77001331833 Force two-norm initial, final = 0.00202001 9.40707e-10 Force max component initial, final = 0.0017384 1.90688e-10 Final line search alpha, max atom move = 0.5 9.53441e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87498 | 0.87498 | 0.87498 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011797 | 0.011797 | 0.011797 | 0.0 | 1.28 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.06 Other | | 0.03576 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 57000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57000 -2.7698877 -2.7698877 0.4593375 -0.34370112 0.516599 1.2051146 -2.7698877 0 57100 -2.7698885 -2.7698885 0.0042377307 -3.6112039e-05 0.016065639 -0.0033163348 -2.7698885 0 57200 -2.7698885 -2.7698885 0.0036408158 0.0083900404 0.0063438685 -0.0038114614 -2.7698885 0 57300 -2.7698885 -2.7698885 0.00016728225 0.00040284365 3.4668179e-05 6.4334912e-05 -2.7698885 0 57355 -2.7698885 -2.7698885 4.1467004e-08 2.0874005e-05 -2.8041868e-05 7.2922639e-06 -2.7698885 0 Loop time of 1.19308 on 1 procs for 355 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76988772561 -2.76988848713 -2.76988848713 Force two-norm initial, final = 0.00193441 1.80789e-07 Force max component initial, final = 0.00166901 3.88371e-08 Final line search alpha, max atom move = 0.5 1.94185e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 1.83 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.05487 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 57355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57355 -2.7697689 -2.7697689 0.083531338 -0.74087203 0.31570591 0.67576014 -2.7697689 0 57400 -2.7697694 -2.7697694 -0.011656998 -0.012767226 -0.010232904 -0.011970864 -2.7697694 0 57500 -2.7697694 -2.7697694 0.00051720935 0.00017385228 0.00050073594 0.00087703984 -2.7697694 0 57600 -2.7697694 -2.7697694 -0.00010575037 2.6882905e-05 0.00010604381 -0.00045017783 -2.7697694 0 57700 -2.7697694 -2.7697694 -9.6015848e-08 -3.4777486e-07 -4.1823659e-07 4.779639e-07 -2.7697694 0 57708 -2.7697694 -2.7697694 -1.6787057e-07 -3.2216636e-07 -2.4635471e-07 6.4909365e-08 -2.7697694 0 Loop time of 1.58979 on 1 procs for 353 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76976893578 -2.76976940663 -2.76976940663 Force two-norm initial, final = 0.00151209 6.13196e-10 Force max component initial, final = 0.00102609 4.46207e-10 Final line search alpha, max atom move = 0.5 2.23103e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4663 | 1.4663 | 1.4663 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03789 | 0.03789 | 0.03789 | 0.0 | 2.38 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.04 Other | | 0.08478 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 57708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57708 -2.7696561 -2.7696561 0.41874665 -0.30761481 0.46346339 1.1003914 -2.7696561 0 57800 -2.7696567 -2.7696567 0.0049043317 0.015958091 0.0008705117 -0.0021156077 -2.7696567 0 57900 -2.7696567 -2.7696567 6.5689302e-05 2.2642765e-05 0.0001405309 3.3894238e-05 -2.7696567 0 58000 -2.7696567 -2.7696567 2.261343e-06 -8.7091528e-07 3.4406434e-06 4.2143009e-06 -2.7696567 0 58059 -2.7696567 -2.7696567 -1.567008e-06 -1.5341501e-06 -1.0540141e-06 -2.1128597e-06 -2.7696567 0 Loop time of 0.894554 on 1 procs for 351 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76965608036 -2.76965671516 -2.76965671516 Force two-norm initial, final = 0.00176024 4.83452e-09 Force max component initial, final = 0.00152403 2.92627e-09 Final line search alpha, max atom move = 1 2.92627e-09 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85325 | 0.85325 | 0.85325 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098038 | 0.0098038 | 0.0098038 | 0.0 | 1.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.04 Other | | 0.03101 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 58059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58059 -2.7695489 -2.7695489 0.39833061 -0.28857599 0.43716943 1.0463984 -2.7695489 0 58100 -2.7695494 -2.7695494 -0.014041006 -0.0146424 0.0008375598 -0.028318177 -2.7695494 0 58200 -2.7695495 -2.7695495 0.0020749453 0.0024414863 0.0010912362 0.0026921133 -2.7695495 0 58300 -2.7695495 -2.7695495 -0.00013827209 -0.00019050818 -0.0001153999 -0.00010890819 -2.7695495 0 58400 -2.7695495 -2.7695495 9.3230645e-06 1.7213024e-05 1.0655638e-05 1.0053198e-07 -2.7695495 0 58414 -2.7695495 -2.7695495 -1.1661258e-09 -1.2326e-08 -3.7270482e-07 3.8153244e-07 -2.7695495 0 Loop time of 1.23218 on 1 procs for 355 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76954888719 -2.76954946053 -2.76954946053 Force two-norm initial, final = 0.00167072 8.74249e-09 Force max component initial, final = 0.00144929 1.29187e-09 Final line search alpha, max atom move = 0.5 6.45935e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029001 | 0.029001 | 0.029001 | 0.0 | 2.35 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Other | | 0.07991 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58414 -2.7694475 -2.7694475 0.73255044 -0.072142437 0.80151033 1.4682834 -2.7694475 0 58500 -2.7694483 -2.7694483 -0.054182085 -0.10326488 -0.06738845 0.0081070718 -2.7694483 0 58600 -2.7694483 -2.7694483 0.0032014552 0.0066890704 -0.00012413341 0.0030394285 -2.7694483 0 58700 -2.7694483 -2.7694483 -0.00044883496 -0.00035495962 -0.00095075762 -4.0787627e-05 -2.7694483 0 58782 -2.7694483 -2.7694483 9.6947124e-05 0.0001809565 2.5386503e-05 8.449837e-05 -2.7694483 0 Loop time of 0.968582 on 1 procs for 368 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76944750719 -2.76944833949 -2.76944833949 Force two-norm initial, final = 0.0023601 3.36819e-07 Force max component initial, final = 0.00203366 2.50649e-07 Final line search alpha, max atom move = 1 2.50649e-07 Iterations, force evaluations = 368 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91385 | 0.91385 | 0.91385 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013944 | 0.013944 | 0.013944 | 0.0 | 1.44 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.07 Other | | 0.04004 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58782 -2.7693537 -2.7693537 0.35273659 -0.24970069 0.38048124 0.92742923 -2.7693537 0 58800 -2.7693541 -2.7693541 0.0188536 0.11958647 0.073863151 -0.13688882 -2.7693541 0 58900 -2.7693541 -2.7693541 0.0037516978 0.0044989604 0.0038125263 0.0029436068 -2.7693541 0 59000 -2.7693541 -2.7693541 -0.00010848744 -0.00012562001 -0.00011292881 -8.6913499e-05 -2.7693541 0 59100 -2.7693541 -2.7693541 -5.1533795e-06 -1.80054e-06 5.0750375e-06 -1.8734636e-05 -2.7693541 0 59138 -2.7693541 -2.7693541 2.7390486e-08 -2.7356779e-07 2.6651676e-07 8.9222492e-08 -2.7693541 0 Loop time of 1.36316 on 1 procs for 356 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76935368892 -2.76935414098 -2.76935414098 Force two-norm initial, final = 0.00147548 6.06401e-09 Force max component initial, final = 0.0012846 1.44906e-09 Final line search alpha, max atom move = 0.5 7.24528e-10 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010857 | 0.010857 | 0.010857 | 0.0 | 0.80 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.04 Other | | 0.06084 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59138 -2.7692654 -2.7692654 0.3305037 -0.23149933 0.35428313 0.86872729 -2.7692654 0 59200 -2.7692658 -2.7692658 0.027008627 0.052686157 0.033501891 -0.0051621677 -2.7692658 0 59300 -2.7692658 -2.7692658 0.00038249027 0.00032315874 0.00040356386 0.00042074821 -2.7692658 0 59355 -2.7692658 -2.7692658 -0.00018148932 -0.00031006614 -0.0002765845 4.2182671e-05 -2.7692658 0 Loop time of 0.535071 on 1 procs for 217 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7692653964 -2.76926579276 -2.76926579276 Force two-norm initial, final = 0.00138025 6.34188e-07 Force max component initial, final = 0.00120332 4.29502e-07 Final line search alpha, max atom move = 1 4.29502e-07 Iterations, force evaluations = 217 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50608 | 0.50608 | 0.50608 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007596 | 0.007596 | 0.007596 | 0.0 | 1.42 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.06 Other | | 0.021 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59355 -2.7691831 -2.7691831 0.30771176 -0.21360052 0.32786341 0.80887238 -2.7691831 0 59400 -2.7691834 -2.7691834 0.029010207 0.039123753 0.030933955 0.016972912 -2.7691834 0 59500 -2.7691834 -2.7691834 0.012677272 0.0031366197 0.02007638 0.014818818 -2.7691834 0 59584 -2.7691834 -2.7691834 -0.00028608796 -0.00040094089 -0.00020809172 -0.00024923126 -2.7691834 0 Loop time of 0.51056 on 1 procs for 229 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7691830659 -2.76918340952 -2.76918340952 Force two-norm initial, final = 0.00128348 7.25453e-07 Force max component initial, final = 0.00112044 5.55392e-07 Final line search alpha, max atom move = 1 5.55392e-07 Iterations, force evaluations = 229 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4798 | 0.4798 | 0.4798 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076883 | 0.0076883 | 0.0076883 | 0.0 | 1.51 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.07 Other | | 0.02253 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59584 -2.7691068 -2.7691068 0.28457213 -0.19564284 0.30182286 0.74753636 -2.7691068 0 59600 -2.7691071 -2.7691071 -0.0075592451 -0.0078338502 -0.029002027 0.014158142 -2.7691071 0 59700 -2.7691071 -2.7691071 0.00037565289 0.0001799638 0.0002122159 0.00073477896 -2.7691071 0 59784 -2.7691071 -2.7691071 -1.9147631e-05 -4.5650158e-05 -7.0284952e-06 -4.7642409e-06 -2.7691071 0 Loop time of 0.601672 on 1 procs for 200 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76910679942 -2.76910709271 -2.76910709271 Force two-norm initial, final = 0.00118505 6.4581e-08 Force max component initial, final = 0.0010355 6.32367e-08 Final line search alpha, max atom move = 1 6.32367e-08 Iterations, force evaluations = 200 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55834 | 0.55834 | 0.55834 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 3.39 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.02237 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59784 -2.7690367 -2.7690367 0.26143138 -0.17738985 0.27595785 0.68572614 -2.7690367 0 59800 -2.7690369 -2.7690369 0.0041906101 -0.0055349861 0.018359697 -0.00025288044 -2.7690369 0 59900 -2.7690369 -2.7690369 -2.7098127e-05 -1.5052585e-05 -8.3171326e-05 1.6929529e-05 -2.7690369 0 59940 -2.7690369 -2.7690369 -2.9622083e-05 -2.3753246e-06 -4.8713578e-05 -3.7777347e-05 -2.7690369 0 Loop time of 0.340159 on 1 procs for 156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76903668516 -2.76903693171 -2.76903693171 Force two-norm initial, final = 0.00108593 9.65359e-08 Force max component initial, final = 0.000949894 6.74809e-08 Final line search alpha, max atom move = 1 6.74809e-08 Iterations, force evaluations = 156 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32009 | 0.32009 | 0.32009 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047424 | 0.0047424 | 0.0047424 | 0.0 | 1.39 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.05 Other | | 0.01505 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59940 -2.768973 -2.768973 -0.11816323 -0.71131263 -0.14160003 0.49842297 -2.768973 0 60000 -2.7689731 -2.7689731 0.0060186573 0.044063117 -0.0091372531 -0.016869892 -2.7689731 0 60100 -2.7689731 -2.7689731 -1.7229172e-05 2.8947036e-05 -2.0139764e-05 -6.0494789e-05 -2.7689731 0 60200 -2.7689731 -2.7689731 -2.5430518e-05 -5.8294439e-06 -3.7736831e-05 -3.2725279e-05 -2.7689731 0 60238 -2.7689731 -2.7689731 -1.5938671e-06 2.4414128e-06 -7.7239595e-06 5.0094541e-07 -2.7689731 0 Loop time of 0.867387 on 1 procs for 298 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76897300761 -2.76897314845 -2.76897314845 Force two-norm initial, final = 0.00123424 1.43443e-08 Force max component initial, final = 0.000985354 1.06997e-08 Final line search alpha, max atom move = 1 1.06997e-08 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81196 | 0.81196 | 0.81196 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093474 | 0.0093474 | 0.0093474 | 0.0 | 1.08 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.05 Other | | 0.04556 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60238 -2.7689178 -2.7689178 0.21036087 -0.14594868 0.21900557 0.55802573 -2.7689178 0 60300 -2.7689179 -2.7689179 -0.0022842253 0.016166178 0.0073369344 -0.030355788 -2.7689179 0 60400 -2.7689179 -2.7689179 0.011757466 0.007563513 0.014539139 0.013169746 -2.7689179 0 60500 -2.7689179 -2.7689179 -0.00010790785 -0.00019919331 -0.00011690343 -7.6268183e-06 -2.7689179 0 60531 -2.7689179 -2.7689179 3.2761195e-05 -2.2551936e-05 6.8917579e-05 5.1917942e-05 -2.7689179 0 Loop time of 0.762851 on 1 procs for 293 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76891777656 -2.76891793954 -2.76891793954 Force two-norm initial, final = 0.000881484 1.299e-07 Force max component initial, final = 0.000773007 9.54694e-08 Final line search alpha, max atom move = 1 9.54694e-08 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71864 | 0.71864 | 0.71864 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011674 | 0.011674 | 0.011674 | 0.0 | 1.53 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.08 Other | | 0.03177 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60531 -2.768869 -2.768869 0.18606607 -0.12844431 0.19305562 0.49358689 -2.768869 0 60600 -2.7688691 -2.7688691 0.007712355 0.029467884 -0.0078612995 0.0015304804 -2.7688691 0 60700 -2.7688691 -2.7688691 0.0067097154 -0.0018191101 0.008210534 0.013737722 -2.7688691 0 60800 -2.7688691 -2.7688691 -8.4911873e-05 -0.0001441782 -2.8381396e-05 -8.2176029e-05 -2.7688691 0 60885 -2.7688691 -2.7688691 -6.6135187e-10 -6.6008773e-08 5.1152251e-08 1.2872466e-08 -2.7688691 0 Loop time of 0.885119 on 1 procs for 354 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 = -2.76886899606 -2.76886912352 -2.76886912352 Force two-norm initial, final = 0.000779159 8.02103e-09 Force max component initial, final = 0.000683752 1.6036e-09 Final line search alpha, max atom move = 1 1.6036e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83518 | 0.83518 | 0.83518 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012557 | 0.012557 | 0.012557 | 0.0 | 1.42 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.07 Other | | 0.0366 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60885 -2.7688267 -2.7688267 0.16149288 -0.11099422 0.16700552 0.42846733 -2.7688267 0 60900 -2.7688267 -2.7688267 0.0038433693 -0.082429156 -0.022196243 0.11615551 -2.7688267 0 61000 -2.7688268 -2.7688268 -0.025678833 -0.029161181 -0.021043461 -0.026831858 -2.7688268 0 61100 -2.7688268 -2.7688268 -3.1713535e-06 8.0800945e-05 -0.00012334771 3.3032708e-05 -2.7688268 0 61200 -2.7688268 -2.7688268 1.6096308e-05 5.0648861e-06 2.4143346e-05 1.9080691e-05 -2.7688268 0 61294 -2.7688268 -2.7688268 -1.8229027e-06 -2.4845483e-06 -3.8704647e-06 8.8630493e-07 -2.7688268 0 Loop time of 1.36773 on 1 procs for 409 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76882665513 -2.76882675118 -2.76882675118 Force two-norm initial, final = 0.000675927 9.70263e-09 Force max component initial, final = 0.000593551 5.36176e-09 Final line search alpha, max atom move = 0.5 2.68088e-09 Iterations, force evaluations = 409 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 1.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.0577 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61294 -2.7687908 -2.7687908 0.1367742 -0.093658852 0.14106424 0.36291723 -2.7687908 0 61300 -2.7687908 -2.7687908 -0.00061593452 -0.045537233 -0.021367862 0.065057291 -2.7687908 0 61400 -2.7687909 -2.7687909 -0.0011489189 0.00026685638 -0.0017743384 -0.0019392746 -2.7687909 0 61500 -2.7687909 -2.7687909 1.0503376e-05 6.1318474e-06 1.264365e-05 1.2734629e-05 -2.7687909 0 61510 -2.7687909 -2.7687909 4.4543702e-05 3.4232375e-05 6.4412021e-05 3.498671e-05 -2.7687909 0 Loop time of 0.793578 on 1 procs for 216 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76879079639 -2.7687908653 -2.7687908653 Force two-norm initial, final = 0.000572215 1.12513e-07 Force max component initial, final = 0.000502751 8.92309e-08 Final line search alpha, max atom move = 1 8.92309e-08 Iterations, force evaluations = 216 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7184 | 0.7184 | 0.7184 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076284 | 0.0076284 | 0.0076284 | 0.0 | 0.96 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.04 Other | | 0.06706 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61510 -2.7687615 -2.7687615 0.1119602 -0.076362162 0.11523659 0.29700618 -2.7687615 0 61600 -2.7687615 -2.7687615 0.00065541037 0.00062101796 0.00029723356 0.0010479796 -2.7687615 0 61700 -2.7687615 -2.7687615 7.861952e-06 2.4224817e-05 0.00016122801 -0.00016186698 -2.7687615 0 61800 -2.7687615 -2.7687615 -9.7333862e-06 -1.5422365e-05 -1.3287023e-05 -4.9077024e-07 -2.7687615 0 61863 -2.7687615 -2.7687615 5.5061059e-08 3.4828204e-07 3.5161412e-07 -5.3471299e-07 -2.7687615 0 Loop time of 1.35676 on 1 procs for 353 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76876145502 -2.76876150116 -2.76876150116 Force two-norm initial, final = 0.0004681 2.37053e-09 Force max component initial, final = 0.000411448 7.40746e-10 Final line search alpha, max atom move = 0.5 3.70373e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2137 | 1.2137 | 1.2137 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028357 | 0.028357 | 0.028357 | 0.0 | 2.09 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.1139 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61863 -2.7687387 -2.7687387 0.086943134 -0.059201869 0.089314848 0.23071642 -2.7687387 0 61900 -2.7687387 -2.7687387 -0.026132652 -0.012379802 -0.038735112 -0.02728304 -2.7687387 0 62000 -2.7687387 -2.7687387 -1.5150513e-05 -2.3773151e-05 1.7501035e-06 -2.3428492e-05 -2.7687387 0 62100 -2.7687387 -2.7687387 -1.271071e-06 -1.809576e-07 -1.7135942e-06 -1.9186613e-06 -2.7687387 0 62200 -2.7687387 -2.7687387 -7.8154986e-09 -5.2528965e-09 -3.8068857e-09 -1.4386713e-08 -2.7687387 0 62222 -2.7687387 -2.7687387 1.1916709e-09 1.1800459e-09 1.2058081e-09 1.1891587e-09 -2.7687387 0 Loop time of 1.11425 on 1 procs for 359 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76873865916 -2.76873868701 -2.76873868701 Force two-norm initial, final = 0.000363491 4.63439e-12 Force max component initial, final = 0.000319618 1.67045e-12 Final line search alpha, max atom move = 0.5 8.35223e-13 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 1.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.04848 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62222 -2.7687224 -2.7687224 0.061888406 -0.042061891 0.063491392 0.16423572 -2.7687224 0 62300 -2.7687224 -2.7687224 0.00070985178 0.0011330933 0.0017994789 -0.00080301693 -2.7687224 0 62400 -2.7687224 -2.7687224 6.1004214e-05 3.6878623e-05 0.00010414398 4.1990039e-05 -2.7687224 0 62500 -2.7687224 -2.7687224 2.8177812e-06 -5.266589e-07 4.4519284e-06 4.528074e-06 -2.7687224 0 62576 -2.7687224 -2.7687224 1.247206e-08 -8.563838e-08 4.6158114e-08 7.6896447e-08 -2.7687224 0 Loop time of 0.930524 on 1 procs for 354 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76872243028 -2.7687224444 -2.7687224444 Force two-norm initial, final = 0.000258685 2.01801e-10 Force max component initial, final = 0.000227521 1.18638e-10 Final line search alpha, max atom move = 0.5 5.93192e-11 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86606 | 0.86606 | 0.86606 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 1.30 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.07 Other | | 0.05155 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62576 -2.7687128 -2.7687128 0.036780678 -0.024963498 0.037698688 0.097606844 -2.7687128 0 62600 -2.7687128 -2.7687128 -0.0010754222 0.0014742961 0.0033707789 -0.0080713417 -2.7687128 0 62700 -2.7687128 -2.7687128 -0.0009348674 0.0012997534 -0.0017984451 -0.0023059104 -2.7687128 0 62800 -2.7687128 -2.7687128 -0.00048582154 -0.0005050353 -0.0012695076 0.00031707822 -2.7687128 0 62900 -2.7687128 -2.7687128 -6.5698841e-05 -0.00048862587 0.00019805485 9.3474498e-05 -2.7687128 0 63000 -2.7687128 -2.7687128 -1.6435632e-06 -2.0070162e-06 5.1380273e-06 -8.0617008e-06 -2.7687128 0 63049 -2.7687128 -2.7687128 -5.3252289e-08 2.5106283e-08 5.6559511e-08 -2.4142266e-07 -2.7687128 0 Loop time of 2.17886 on 1 procs for 473 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76871278346 -2.76871278846 -2.76871278846 Force two-norm initial, final = 0.000153715 5.71578e-10 Force max component initial, final = 0.000135219 3.34452e-10 Final line search alpha, max atom move = 1 3.34452e-10 Iterations, force evaluations = 473 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0205 | 2.0205 | 2.0205 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03468 | 0.03468 | 0.03468 | 0.0 | 1.59 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.05 Other | | 0.1225 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63049 -2.7687097 -2.7687097 0.01164814 -0.0078947656 0.011931794 0.030907392 -2.7687097 0 63100 -2.7687097 -2.7687097 -0.00046660896 -0.00076573902 -0.0004048123 -0.00022927557 -2.7687097 0 63143 -2.7687097 -2.7687097 0.00029110154 9.4498185e-05 -3.009594e-05 0.00080890238 -2.7687097 0 Loop time of 0.439149 on 1 procs for 94 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7687097276 -2.7687097281 -2.7687097281 Force two-norm initial, final = 4.86829e-05 1.28773e-06 Force max component initial, final = 4.28174e-05 1.12061e-06 Final line search alpha, max atom move = 1 1.12061e-06 Iterations, force evaluations = 94 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41529 | 0.41529 | 0.41529 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032039 | 0.0032039 | 0.0032039 | 0.0 | 0.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Other | | 0.0205 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63143 -2.7687133 -2.7687133 -0.013190038 0.0092504661 -0.013844144 -0.034976437 -2.7687133 0 63200 -2.7687133 -2.7687133 -0.0018055577 4.4044576e-05 -0.0020688628 -0.003391855 -2.7687133 0 63300 -2.7687133 -2.7687133 -7.5550582e-06 -1.2178734e-05 -6.1605364e-06 -4.3259038e-06 -2.7687133 0 63400 -2.7687133 -2.7687133 -2.5059018e-05 -2.7892317e-06 -1.9454235e-05 -5.2933587e-05 -2.7687133 0 63498 -2.7687133 -2.7687133 -4.3938539e-10 1.5986575e-09 -2.1812375e-10 -2.6986899e-09 -2.7687133 0 Loop time of 0.868186 on 1 procs for 355 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76871326548 -2.76871326616 -2.76871326616 Force two-norm initial, final = 5.54697e-05 3.50458e-10 Force max component initial, final = 4.84544e-05 7.45048e-11 Final line search alpha, max atom move = 0.5 3.72524e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81236 | 0.81236 | 0.81236 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013661 | 0.013661 | 0.013661 | 0.0 | 1.57 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.04142 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63498 -2.7687234 -2.7687234 -0.038579676 0.026200896 -0.039543561 -0.10239636 -2.7687234 0 63500 -2.7687234 -2.7687234 -0.0075473547 -0.018905249 -0.010606584 0.0068697685 -2.7687234 0 63600 -2.7687234 -2.7687234 -0.0016913376 -0.0031652055 0.00096022559 -0.0028690329 -2.7687234 0 63700 -2.7687234 -2.7687234 -0.00022444776 -0.00052246743 -0.00013820307 -1.2672765e-05 -2.7687234 0 63800 -2.7687234 -2.7687234 -2.7667795e-06 -3.2831669e-06 -1.3932522e-06 -3.6239193e-06 -2.7687234 0 63867 -2.7687234 -2.7687234 3.8996293e-08 9.4974218e-08 1.9498011e-08 2.5166522e-09 -2.7687234 0 Loop time of 1.42718 on 1 procs for 369 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76872339387 -2.76872339937 -2.76872339937 Force two-norm initial, final = 0.000161259 2.02172e-09 Force max component initial, final = 0.000141854 3.14273e-10 Final line search alpha, max atom move = 0.5 1.57137e-10 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014233 | 0.014233 | 0.014233 | 0.0 | 1.00 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.05 Other | | 0.04037 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63867 -2.7687401 -2.7687401 -0.06361961 0.043252113 -0.065261564 -0.16884938 -2.7687401 0 63900 -2.7687401 -2.7687401 -0.0016130709 -0.0033349052 -0.00076368906 -0.00074061831 -2.7687401 0 64000 -2.7687401 -2.7687401 0.0051523187 0.0041975813 0.0064613621 0.0047980129 -2.7687401 0 64100 -2.7687401 -2.7687401 -0.00027785636 -0.00035573911 -0.00046270161 -1.5128347e-05 -2.7687401 0 64200 -2.7687401 -2.7687401 1.3674728e-06 2.2134717e-05 2.6673269e-05 -4.4705567e-05 -2.7687401 0 64227 -2.7687401 -2.7687401 -5.9379323e-08 1.4036495e-07 -1.778994e-07 -1.4060352e-07 -2.7687401 0 Loop time of 1.346 on 1 procs for 360 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76874010341 -2.76874011837 -2.76874011837 Force two-norm initial, final = 0.000265949 1.85742e-08 Force max component initial, final = 0.000233914 3.83905e-09 Final line search alpha, max atom move = 0.5 1.91952e-09 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017738 | 0.017738 | 0.017738 | 0.0 | 1.32 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.04 Other | | 0.03529 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64227 -2.7687634 -2.7687634 -0.088573015 0.060321544 -0.09097294 -0.23506765 -2.7687634 0 64300 -2.7687634 -2.7687634 0.0074686022 0.01037765 0.012883545 -0.00085538861 -2.7687634 0 64400 -2.7687634 -2.7687634 -1.3491617e-06 1.9679215e-05 -2.2436192e-08 -2.3704264e-05 -2.7687634 0 64500 -2.7687634 -2.7687634 -5.521901e-06 -5.4441812e-06 -3.8409232e-06 -7.2805986e-06 -2.7687634 0 64581 -2.7687634 -2.7687634 4.0039822e-09 -1.1623136e-07 2.85711e-07 -1.5746769e-07 -2.7687634 0 Loop time of 1.05398 on 1 procs for 354 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76876337856 -2.76876340756 -2.76876340756 Force two-norm initial, final = 0.000370333 5.15991e-10 Force max component initial, final = 0.000325647 3.95803e-10 Final line search alpha, max atom move = 0.5 1.97902e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98959 | 0.98959 | 0.98959 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 1.24 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.05057 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64581 -2.7687932 -2.7687932 -0.11341096 0.077421102 -0.1166813 -0.30097269 -2.7687932 0 64600 -2.7687932 -2.7687932 -0.023565171 -0.023824602 -0.022357029 -0.024513884 -2.7687932 0 64700 -2.7687932 -2.7687932 -3.2168567e-05 -0.00040406461 -0.00045069593 0.00075825484 -2.7687932 0 64800 -2.7687932 -2.7687932 2.5236167e-05 1.3695252e-05 2.9200197e-06 5.9093229e-05 -2.7687932 0 64836 -2.7687932 -2.7687932 -2.8051301e-06 5.4784043e-06 1.722082e-05 -3.1114615e-05 -2.7687932 0 Loop time of 1.007 on 1 procs for 255 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76879319735 -2.76879324492 -2.76879324492 Force two-norm initial, final = 0.00047432 5.04136e-08 Force max component initial, final = 0.000416945 4.31039e-08 Final line search alpha, max atom move = 1 4.31039e-08 Iterations, force evaluations = 255 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97158 | 0.97158 | 0.97158 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087526 | 0.0087526 | 0.0087526 | 0.0 | 0.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.04 Other | | 0.02618 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64836 -2.7688295 -2.7688295 -0.13810683 0.094569034 -0.14237476 -0.36651475 -2.7688295 0 64900 -2.7688296 -2.7688296 -0.010310632 0.027204019 -0.033461569 -0.024674347 -2.7688296 0 65000 -2.7688296 -2.7688296 0.00031395297 5.3237767e-05 0.000507784 0.00038083715 -2.7688296 0 65100 -2.7688296 -2.7688296 -1.8118958e-05 -7.5223498e-07 -4.4499268e-05 -9.1053712e-06 -2.7688296 0 65196 -2.7688296 -2.7688296 1.5064336e-09 -7.0040918e-09 4.4943766e-08 -3.3420373e-08 -2.7688296 0 Loop time of 1.69516 on 1 procs for 360 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76882953112 -2.76882960171 -2.76882960171 Force two-norm initial, final = 0.000577836 2.80278e-09 Force max component initial, final = 0.000507739 6.17971e-10 Final line search alpha, max atom move = 0.5 3.08985e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6197 | 1.6197 | 1.6197 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.88 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.04 Other | | 0.05981 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65196 -2.7688723 -2.7688723 -0.16262148 0.11176069 -0.16810755 -0.43151758 -2.7688723 0 65200 -2.7688724 -2.7688724 -0.16586785 -0.15079801 -0.13169935 -0.21510619 -2.7688724 0 65300 -2.7688724 -2.7688724 -0.029097268 -0.040206282 -0.021134062 -0.025951461 -2.7688724 0 65382 -2.7688724 -2.7688724 7.3431687e-08 -3.8683126e-05 9.1965167e-05 -5.3061746e-05 -2.7688724 0 Loop time of 0.836553 on 1 procs for 186 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76887234418 -2.76887244211 -2.76887244211 Force two-norm initial, final = 0.000680685 1.72323e-07 Force max component initial, final = 0.000597783 1.27398e-07 Final line search alpha, max atom move = 1 1.27398e-07 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78439 | 0.78439 | 0.78439 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.76 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.00 Modify | 0.0092053 | 0.0092053 | 0.0092053 | 0.0 | 1.10 Other | | 0.01985 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65382 -2.7689216 -2.7689216 -0.18693105 0.12898618 -0.19373928 -0.49604004 -2.7689216 0 65400 -2.7689217 -2.7689217 0.061506134 0.078778938 0.024226706 0.081512759 -2.7689217 0 65500 -2.7689217 -2.7689217 -0.009275434 -0.0027794538 0.0031834739 -0.028230322 -2.7689217 0 65600 -2.7689217 -2.7689217 1.2984468e-05 -4.5947567e-06 2.3721901e-05 1.9826259e-05 -2.7689217 0 65601 -2.7689217 -2.7689217 -1.0214479e-05 -2.1444985e-05 -2.4741277e-06 -6.7243245e-06 -2.7689217 0 Loop time of 0.534785 on 1 procs for 219 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76892159329 -2.76892172279 -2.76892172279 Force two-norm initial, final = 0.000782863 3.40766e-08 Force max component initial, final = 0.000687159 2.9707e-08 Final line search alpha, max atom move = 1 2.9707e-08 Iterations, force evaluations = 219 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50522 | 0.50522 | 0.50522 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072103 | 0.0072103 | 0.0072103 | 0.0 | 1.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.06 Other | | 0.02187 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65601 -2.7689773 -2.7689773 0.14441437 0.69743069 0.17130366 -0.43549123 -2.7689773 0 65700 -2.7689774 -2.7689774 0.026343608 0.023738414 0.026786953 0.028505457 -2.7689774 0 65800 -2.7689774 -2.7689774 -1.3141031e-06 1.3832398e-05 -2.5124312e-07 -1.7523464e-05 -2.7689774 0 65900 -2.7689774 -2.7689774 -9.217855e-06 -9.0152591e-06 -1.4518552e-05 -4.1197541e-06 -2.7689774 0 65956 -2.7689774 -2.7689774 1.077175e-10 -8.3349977e-08 3.5531526e-08 4.8141604e-08 -2.7689774 0 Loop time of 1.71155 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76897731483 -2.76897742528 -2.76897742528 Force two-norm initial, final = 0.0011756 2.2598e-09 Force max component initial, final = 0.000966131 4.76736e-10 Final line search alpha, max atom move = 0.5 2.38368e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5997 | 1.5997 | 1.5997 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 0.87 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.05 Other | | 0.09609 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65956 -2.7690416 -2.7690416 -0.23805226 0.15979386 -0.25015587 -0.62379476 -2.7690416 0 66000 -2.7690418 -2.7690418 -0.021918652 -0.060532678 -0.051737447 0.046514168 -2.7690418 0 66100 -2.7690418 -2.7690418 -0.0018185501 -0.0035145588 -0.00026916295 -0.0016719286 -2.7690418 0 66176 -2.7690418 -2.7690418 0.00028974577 0.00027443481 0.00015281657 0.00044198592 -2.7690418 0 Loop time of 1.19229 on 1 procs for 220 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76904160038 -2.76904180588 -2.76904180588 Force two-norm initial, final = 0.000986911 7.53026e-07 Force max component initial, final = 0.000864131 6.12276e-07 Final line search alpha, max atom move = 1 6.12276e-07 Iterations, force evaluations = 220 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098913 | 0.0098913 | 0.0098913 | 0.0 | 0.83 Output | 0.016477 | 0.016477 | 0.016477 | 0.0 | 1.38 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.03 Other | | 0.1462 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66176 -2.7691122 -2.7691122 -0.26117954 0.1775986 -0.27566273 -0.68547447 -2.7691122 0 66200 -2.7691124 -2.7691124 0.04732631 -0.070721646 0.11353932 0.099161258 -2.7691124 0 66300 -2.7691124 -2.7691124 0.00011383528 0.000333064 0.00014300382 -0.00013456199 -2.7691124 0 66400 -2.7691124 -2.7691124 1.674911e-06 2.5592105e-07 9.4497236e-07 3.8238395e-06 -2.7691124 0 66460 -2.7691124 -2.7691124 7.6153996e-07 1.900955e-06 -8.3475179e-08 4.6714003e-07 -2.7691124 0 Loop time of 1.50848 on 1 procs for 284 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76911216642 -2.76911241527 -2.76911241527 Force two-norm initial, final = 0.00108555 4.71406e-09 Force max component initial, final = 0.00094956 2.63326e-09 Final line search alpha, max atom move = 1 2.63326e-09 Iterations, force evaluations = 284 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4015 | 1.4015 | 1.4015 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024916 | 0.024916 | 0.024916 | 0.0 | 1.65 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.03 Other | | 0.08147 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66460 -2.7691889 -2.7691889 -0.28453119 0.19497393 -0.3014887 -0.74707879 -2.7691889 0 66500 -2.7691892 -2.7691892 0.046122157 0.031722263 0.050658984 0.055985225 -2.7691892 0 66600 -2.7691892 -2.7691892 -0.00051422891 -0.0059804231 0.0019917114 0.002446025 -2.7691892 0 66700 -2.7691892 -2.7691892 -0.00080233836 -0.00071975408 -0.0005571067 -0.0011301543 -2.7691892 0 66800 -2.7691892 -2.7691892 1.90633e-05 0.00017138635 -5.8226875e-05 -5.5969578e-05 -2.7691892 0 66815 -2.7691892 -2.7691892 -2.5986689e-08 5.6519792e-08 -8.4687947e-08 -4.9791912e-08 -2.7691892 0 Loop time of 1.64189 on 1 procs for 355 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76918887894 -2.76918917438 -2.76918917438 Force two-norm initial, final = 0.00118404 1.12018e-08 Force max component initial, final = 0.00103488 2.03514e-09 Final line search alpha, max atom move = 0.5 1.01757e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5639 | 1.5639 | 1.5639 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024614 | 0.024614 | 0.024614 | 0.0 | 1.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.04 Other | | 0.05268 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66815 -2.7692716 -2.7692716 -0.30719531 0.21274912 -0.3271713 -0.80716374 -2.7692716 0 66900 -2.769272 -2.769272 0.0305403 0.035737583 0.027527632 0.028355686 -2.769272 0 67000 -2.769272 -2.769272 0.00011003141 0.00025335166 5.0360041e-05 2.6382515e-05 -2.769272 0 67065 -2.769272 -2.769272 -1.5725519e-06 -1.3933539e-06 9.5699337e-07 -4.2812951e-06 -2.769272 0 Loop time of 0.872202 on 1 procs for 250 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76927164763 -2.76927199297 -2.76927199297 Force two-norm initial, final = 0.00128066 8.53305e-09 Force max component initial, final = 0.00111809 5.93051e-09 Final line search alpha, max atom move = 1 5.93051e-09 Iterations, force evaluations = 250 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83901 | 0.83901 | 0.83901 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082159 | 0.0082159 | 0.0082159 | 0.0 | 0.94 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.04 Other | | 0.02456 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67065 -2.7693604 -2.7693604 -0.32941428 0.23066668 -0.35285897 -0.86605054 -2.7693604 0 67100 -2.7693608 -2.7693608 -0.003793171 -0.017278792 0.04075529 -0.034856012 -2.7693608 0 67200 -2.7693608 -2.7693608 -0.0023403064 -0.0010466375 -0.002597219 -0.0033770627 -2.7693608 0 67300 -2.7693608 -2.7693608 -1.5373787e-05 1.7577903e-05 -3.2707598e-05 -3.0991666e-05 -2.7693608 0 67323 -2.7693608 -2.7693608 7.4400712e-06 -4.4965289e-05 -1.3470073e-05 8.0755576e-05 -2.7693608 0 Loop time of 0.901385 on 1 procs for 258 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76936037058 -2.76936076866 -2.76936076866 Force two-norm initial, final = 0.00137577 1.29873e-07 Force max component initial, final = 0.00119964 1.11862e-07 Final line search alpha, max atom move = 1 1.11862e-07 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81037 | 0.81037 | 0.81037 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036857 | 0.036857 | 0.036857 | 0.0 | 4.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.04 Other | | 0.05368 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67323 -2.7694549 -2.7694549 -0.35112589 0.24869633 -0.37856221 -0.92351181 -2.7694549 0 67400 -2.7694554 -2.7694554 -0.05437062 -0.083556464 -0.02565032 -0.053905076 -2.7694554 0 67500 -2.7694554 -2.7694554 0.00019544111 0.00041309853 0.000168561 4.6637998e-06 -2.7694554 0 67600 -2.7694554 -2.7694554 2.0731624e-06 6.794835e-06 -6.7773662e-06 6.2020182e-06 -2.7694554 0 67677 -2.7694554 -2.7694554 -5.15502e-07 6.9174667e-07 -3.8603054e-06 1.6220527e-06 -2.7694554 0 Loop time of 0.830793 on 1 procs for 354 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76945493239 -2.76945538578 -2.76945538578 Force two-norm initial, final = 0.0014691 7.28186e-09 Force max component initial, final = 0.0012792 5.34701e-09 Final line search alpha, max atom move = 0.5 2.67351e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78484 | 0.78484 | 0.78484 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 1.33 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.06 Other | | 0.03427 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67677 -2.7695564 -2.7695564 -0.72955213 0.070392514 -0.79776083 -1.4612881 -2.7695564 0 67700 -2.7695571 -2.7695571 0.0019536353 0.010495094 0.01042024 -0.015054429 -2.7695571 0 67800 -2.7695572 -2.7695572 -0.00099973254 -0.0016452132 -0.00038243332 -0.00097155112 -2.7695572 0 67900 -2.7695572 -2.7695572 -0.00015217637 3.0760448e-05 -0.00032550959 -0.00016177998 -2.7695572 0 67997 -2.7695572 -2.7695572 0.00031998308 0.00029794658 0.00062245061 3.955204e-05 -2.7695572 0 Loop time of 1.10786 on 1 procs for 320 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76955635947 -2.76955719289 -2.76955719289 Force two-norm initial, final = 0.00234874 9.70787e-07 Force max component initial, final = 0.00202406 8.6214e-07 Final line search alpha, max atom move = 1 8.6214e-07 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096896 | 0.0096896 | 0.0096896 | 0.0 | 0.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.04 Other | | 0.08955 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67997 -2.7696643 -2.7696643 -0.39560804 0.28705441 -0.43357742 -1.0403011 -2.7696643 0 68000 -2.7696644 -2.7696644 0.18677509 -0.48031367 1.1959781 -0.1553392 -2.7696644 0 68100 -2.7696648 -2.7696648 -4.6546345e-05 -7.8992663e-05 4.4200525e-05 -0.0001048469 -2.7696648 0 68200 -2.7696648 -2.7696648 -9.6650442e-06 3.5064999e-07 -2.0180699e-05 -9.1650841e-06 -2.7696648 0 68300 -2.7696648 -2.7696648 -6.4369115e-08 -1.3433768e-07 1.5016138e-07 -2.0893105e-07 -2.7696648 0 68357 -2.7696648 -2.7696648 1.2489837e-09 1.0822296e-09 1.5257613e-09 1.1389604e-09 -2.7696648 0 Loop time of 1.02688 on 1 procs for 360 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76966427387 -2.76966484741 -2.76966484741 Force two-norm initial, final = 0.00166048 3.23271e-12 Force max component initial, final = 0.00144088 2.11322e-12 Final line search alpha, max atom move = 0.5 1.05661e-12 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97983 | 0.97983 | 0.97983 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 1.13 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.05 Other | | 0.03486 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68357 -2.7697773 -2.7697773 -0.41587522 0.30543432 -0.45993046 -1.0931295 -2.7697773 0 68400 -2.7697779 -2.7697779 0.0046783435 -0.0049641721 0.01180478 0.0071944229 -2.7697779 0 68500 -2.7697779 -2.7697779 9.3633668e-06 1.376339e-05 -1.0719108e-07 1.4433902e-05 -2.7697779 0 68578 -2.7697779 -2.7697779 3.333278e-06 1.4689265e-05 -5.0405994e-06 3.5116823e-07 -2.7697779 0 Loop time of 1.03679 on 1 procs for 221 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76977729148 -2.76977792627 -2.76977792627 Force two-norm initial, final = 0.0017483 2.17074e-08 Force max component initial, final = 0.00151401 2.03442e-08 Final line search alpha, max atom move = 1 2.03442e-08 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98033 | 0.98033 | 0.98033 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 1.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.04 Other | | 0.03597 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68578 -2.7698972 -2.7698972 -0.081775623 0.73873682 -0.31331196 -0.67075173 -2.7698972 0 68600 -2.7698976 -2.7698976 0.063789398 -0.022325035 0.07659283 0.1371004 -2.7698976 0 68700 -2.7698976 -2.7698976 0.006207293 0.0078899335 0.025146811 -0.014414866 -2.7698976 0 68800 -2.7698976 -2.7698976 -0.0069618493 -0.0077128781 -0.0025246513 -0.010648019 -2.7698976 0 68900 -2.7698976 -2.7698976 -5.0117707e-05 -0.00070067367 -4.2621121e-05 0.00059294167 -2.7698976 0 68913 -2.7698976 -2.7698976 0.00027291726 0.00018627551 0.00072902725 -9.6550993e-05 -2.7698976 0 Loop time of 1.27707 on 1 procs for 335 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76989716708 -2.76989763856 -2.76989763856 Force two-norm initial, final = 0.0015042 1.17257e-06 Force max component initial, final = 0.00102314 1.00969e-06 Final line search alpha, max atom move = 1 1.00969e-06 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033123 | 0.033123 | 0.033123 | 0.0 | 2.59 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.03 Other | | 0.0443 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68913 -2.7700221 -2.7700221 -0.45522228 0.34094348 -0.51114853 -1.1954618 -2.7700221 0 69000 -2.7700228 -2.7700228 0.0042034119 0.0036296219 0.0026428696 0.0063377443 -2.7700228 0 69100 -2.7700228 -2.7700228 0.00012054398 -8.3736107e-05 -0.00010515714 0.00055052518 -2.7700228 0 69200 -2.7700228 -2.7700228 4.1758553e-06 -1.6908554e-06 -2.0444174e-06 1.6262839e-05 -2.7700228 0 69266 -2.7700228 -2.7700228 2.3787132e-06 3.4740412e-06 3.3051094e-06 3.5698894e-07 -2.7700228 0 Loop time of 1.00567 on 1 procs for 353 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77002206513 -2.77002282551 -2.77002282551 Force two-norm initial, final = 0.00191821 9.26556e-09 Force max component initial, final = 0.00165568 4.81126e-09 Final line search alpha, max atom move = 0.5 2.40563e-09 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9306 | 0.9306 | 0.9306 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037306 | 0.037306 | 0.037306 | 0.0 | 3.71 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.03707 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69266 -2.770152 -2.770152 -0.47293162 0.36002911 -0.53734527 -1.2414787 -2.770152 0 69300 -2.7701528 -2.7701528 -0.020316171 -0.017115441 -0.0094338333 -0.034399238 -2.7701528 0 69400 -2.7701528 -2.7701528 -0.00044281529 -0.00041948748 0.0007355944 -0.0016445528 -2.7701528 0 69500 -2.7701528 -2.7701528 -0.00020400416 -1.5951297e-05 -0.00021516671 -0.00038089448 -2.7701528 0 69559 -2.7701528 -2.7701528 -2.913229e-05 -3.5610565e-05 -3.1304829e-06 -4.865582e-05 -2.7701528 0 Loop time of 0.887697 on 1 procs for 293 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77015198129 -2.77015280308 -2.77015280308 Force two-norm initial, final = 0.00199752 8.81339e-08 Force max component initial, final = 0.00171937 6.73855e-08 Final line search alpha, max atom move = 1 6.73855e-08 Iterations, force evaluations = 293 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85221 | 0.85221 | 0.85221 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086884 | 0.0086884 | 0.0086884 | 0.0 | 0.98 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.04 Other | | 0.02632 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69559 -2.7702864 -2.7702864 -0.48941786 0.37949269 -0.5627135 -1.2850328 -2.7702864 0 69600 -2.7702873 -2.7702873 -0.0088246246 0.012303433 0.020072658 -0.058849965 -2.7702873 0 69700 -2.7702873 -2.7702873 -0.00068918346 0.00070771576 0.00022161568 -0.0029968818 -2.7702873 0 69800 -2.7702873 -2.7702873 -1.5178157e-05 1.3416292e-05 -5.3451923e-06 -5.360557e-05 -2.7702873 0 69900 -2.7702873 -2.7702873 -3.4842741e-07 2.2422482e-07 -1.8383658e-07 -1.0856705e-06 -2.7702873 0 69912 -2.7702873 -2.7702873 2.8994394e-07 5.7394918e-07 6.7778881e-07 -3.8190616e-07 -2.7702873 0 Loop time of 1.1737 on 1 procs for 353 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77028643932 -2.77028732168 -2.77028732168 Force two-norm initial, final = 0.00207343 1.46837e-09 Force max component initial, final = 0.00177963 9.38642e-10 Final line search alpha, max atom move = 0.5 4.69321e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 0.89 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.04 Other | | 0.0525 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69912 -2.7704252 -2.7704252 -0.50476542 0.39927431 -0.58793249 -1.3256381 -2.7704252 0 70000 -2.7704261 -2.7704261 -0.046921429 -0.0080672887 -0.034645866 -0.098051133 -2.7704261 0 70100 -2.7704261 -2.7704261 -0.0095806384 0.011714527 -0.025660335 -0.014796107 -2.7704261 0 70200 -2.7704261 -2.7704261 -0.0049061689 -0.0063879246 -0.0098304802 0.001499898 -2.7704261 0 70300 -2.7704261 -2.7704261 0.0011862604 0.00046845612 0.00091246595 0.0021778593 -2.7704261 0 70400 -2.7704261 -2.7704261 5.8788968e-05 5.0207364e-05 3.1913756e-05 9.4245783e-05 -2.7704261 0 70500 -2.7704261 -2.7704261 4.2543863e-06 3.456499e-06 7.2864122e-07 8.5780187e-06 -2.7704261 0 70600 -2.7704261 -2.7704261 7.74975e-07 6.9138174e-07 3.6192013e-07 1.2716231e-06 -2.7704261 0 70621 -2.7704261 -2.7704261 -3.8290253e-08 2.8053209e-08 -1.1122723e-07 -3.1696742e-08 -2.7704261 0 Loop time of 2.16521 on 1 procs for 709 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77042516364 -2.77042610506 -2.77042610506 Force two-norm initial, final = 0.00214568 2.1023e-10 Force max component initial, final = 0.00183581 1.54029e-10 Final line search alpha, max atom move = 0.5 7.70146e-11 Iterations, force evaluations = 709 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0463 | 2.0463 | 2.0463 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022752 | 0.022752 | 0.022752 | 0.0 | 1.05 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Other | | 0.09492 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70621 -2.7705679 -2.7705679 -0.51896531 0.41927018 -0.61298414 -1.363182 -2.7705679 0 70700 -2.7705688 -2.7705688 0.0080479274 0.014395998 0.015638967 -0.0058911821 -2.7705688 0 70727 -2.7705688 -2.7705688 -0.0008417766 -0.00089382164 -0.00070777883 -0.00092372933 -2.7705688 0 Loop time of 0.487352 on 1 procs for 106 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77056785013 -2.7705688481 -2.7705688481 Force two-norm initial, final = 0.0022141 2.04059e-06 Force max component initial, final = 0.00188774 1.27919e-06 Final line search alpha, max atom move = 1 1.27919e-06 Iterations, force evaluations = 106 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47033 | 0.47033 | 0.47033 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045996 | 0.0045996 | 0.0045996 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 Other | | 0.01219 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70727 -2.7707142 -2.7707142 -0.53271957 0.43862793 -0.63852936 -1.3982573 -2.7707142 0 70800 -2.7707152 -2.7707152 -0.062115927 -0.065090439 -0.076697899 -0.044559443 -2.7707152 0 70900 -2.7707152 -2.7707152 -0.029280368 -0.035464538 -0.018973694 -0.033402873 -2.7707152 0 71000 -2.7707152 -2.7707152 -0.0072385007 -0.0032224872 -0.0072724601 -0.011220555 -2.7707152 0 71100 -2.7707152 -2.7707152 0.0028803859 -3.3252805e-05 0.015674643 -0.0070002326 -2.7707152 0 71200 -2.7707152 -2.7707152 -0.00022035629 2.2175803e-05 -0.00023574268 -0.000447502 -2.7707152 0 71300 -2.7707152 -2.7707152 -0.00017474719 -0.00019531927 -0.00016548723 -0.00016343508 -2.7707152 0 71400 -2.7707152 -2.7707152 -4.4098464e-06 -1.0925492e-05 -5.1209636e-06 2.8169161e-06 -2.7707152 0 71436 -2.7707152 -2.7707152 4.7361617e-07 1.2317227e-07 6.4183531e-07 6.5584093e-07 -2.7707152 0 Loop time of 2.67741 on 1 procs for 709 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77071416276 -2.77071521453 -2.77071521453 Force two-norm initial, final = 0.00227943 2.84812e-09 Force max component initial, final = 0.00193625 9.08186e-10 Final line search alpha, max atom move = 0.5 4.54093e-10 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5151 | 2.5151 | 2.5151 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 0.88 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.1375 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71436 -2.7708637 -2.7708637 -0.5433922 0.46003746 -0.66240775 -1.4278063 -2.7708637 0 71500 -2.7708648 -2.7708648 0.015657842 0.016370372 0.042311642 -0.011708489 -2.7708648 0 71600 -2.7708648 -2.7708648 -0.00015305353 -0.00012235739 -0.00016156413 -0.00017523907 -2.7708648 0 71616 -2.7708648 -2.7708648 1.3112352e-05 3.4090584e-05 -4.7105764e-06 9.9570481e-06 -2.7708648 0 Loop time of 0.555586 on 1 procs for 180 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77086373391 -2.77086483453 -2.77086483453 Force two-norm initial, final = 0.00233791 5.44615e-08 Force max component initial, final = 0.0019771 4.7203e-08 Final line search alpha, max atom move = 0.5 2.36015e-08 Iterations, force evaluations = 180 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5294 | 0.5294 | 0.5294 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065644 | 0.0065644 | 0.0065644 | 0.0 | 1.18 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.05 Other | | 0.01927 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71616 -2.7710162 -2.7710162 -0.5533688 0.48084816 -0.68669259 -1.454262 -2.7710162 0 71700 -2.7710173 -2.7710173 -0.060484959 -0.083973575 -0.1167566 0.019275296 -2.7710173 0 71800 -2.7710173 -2.7710173 5.0258406e-05 -0.00056921502 -2.0095917e-05 0.00074008615 -2.7710173 0 71900 -2.7710173 -2.7710173 0.00012534706 6.274338e-05 0.00012982744 0.00018347035 -2.7710173 0 71971 -2.7710173 -2.7710173 1.4109967e-09 1.7049841e-08 -1.9637595e-08 6.8207444e-09 -2.7710173 0 Loop time of 1.60877 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77101615717 -2.77101730228 -2.77101730228 Force two-norm initial, final = 0.00239258 2.34619e-09 Force max component initial, final = 0.00201366 4.61761e-10 Final line search alpha, max atom move = 0.5 2.3088e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5399 | 1.5399 | 1.5399 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012189 | 0.012189 | 0.012189 | 0.0 | 0.76 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.04 Other | | 0.05605 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71971 -2.771171 -2.771171 -0.56171759 0.5018542 -0.71060849 -1.4763985 -2.771171 0 72000 -2.7711721 -2.7711721 -0.02229075 -0.020993849 0.071535166 -0.11741357 -2.7711721 0 72100 -2.7711721 -2.7711721 0.044867673 0.036530484 0.02143522 0.076637316 -2.7711721 0 72200 -2.7711722 -2.7711722 -0.014671953 -0.026208789 -0.015841596 -0.0019654747 -2.7711722 0 72300 -2.7711722 -2.7711722 -0.00097672595 0.0026051417 0.0051695907 -0.01070491 -2.7711722 0 72400 -2.7711722 -2.7711722 0.013391877 0.0042817812 0.016478412 0.019415436 -2.7711722 0 72500 -2.7711722 -2.7711722 2.4261512e-05 1.1347863e-05 2.5791979e-05 3.5644693e-05 -2.7711722 0 72600 -2.7711722 -2.7711722 2.0270811e-07 4.8141988e-08 3.4786852e-07 2.1211383e-07 -2.7711722 0 72675 -2.7711722 -2.7711722 2.1702031e-09 -9.0788507e-09 1.1586047e-08 4.0034129e-09 -2.7711722 0 Loop time of 2.50572 on 1 procs for 704 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77117099001 -2.77117217353 -2.77117217353 Force two-norm initial, final = 0.00244188 4.67887e-11 Force max component initial, final = 0.00204424 1.60418e-11 Final line search alpha, max atom move = 0.5 8.02092e-12 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3828 | 2.3828 | 2.3828 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052747 | 0.052747 | 0.052747 | 0.0 | 2.11 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.04 Other | | 0.0689 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72675 -2.7713277 -2.7713277 -0.56826005 0.52315299 -0.73410667 -1.4938265 -2.7713277 0 72700 -2.7713289 -2.7713289 0.043831255 0.046901067 0.055406576 0.029186124 -2.7713289 0 72800 -2.771329 -2.771329 -0.00095841921 0.00046962266 0.00064035558 -0.0039852359 -2.771329 0 72836 -2.771329 -2.771329 0.00027017731 8.8840375e-05 0.00032723662 0.00039445494 -2.771329 0 Loop time of 0.566742 on 1 procs for 161 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77132774779 -2.77132896311 -2.77132896311 Force two-norm initial, final = 0.00248542 9.37073e-07 Force max component initial, final = 0.0020683 5.46152e-07 Final line search alpha, max atom move = 1 5.46152e-07 Iterations, force evaluations = 161 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53098 | 0.53098 | 0.53098 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004952 | 0.004952 | 0.004952 | 0.0 | 0.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.04 Other | | 0.03051 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72836 -2.7714872 -2.7714872 -0.7522613 0.24501846 -0.75677984 -1.7450225 -2.7714872 0 72900 -2.7714886 -2.7714886 0.14785727 0.17945313 0.18154956 0.082569129 -2.7714886 0 73000 -2.7714886 -2.7714886 -0.00012989375 -0.00033234175 0.00023183297 -0.00028917247 -2.7714886 0 73100 -2.7714886 -2.7714886 -2.9898971e-05 -4.6249507e-05 -4.5696356e-05 2.2489514e-06 -2.7714886 0 73200 -2.7714886 -2.7714886 -8.3470412e-08 -1.3626779e-05 3.7202323e-06 9.6561354e-06 -2.7714886 0 73300 -2.7714886 -2.7714886 1.0997904e-09 -7.5519376e-09 5.5906479e-09 5.260661e-09 -2.7714886 0 73400 -2.7714886 -2.7714886 5.4394058e-11 -2.0718901e-10 -3.1908743e-10 6.8945861e-10 -2.7714886 0 73414 -2.7714886 -2.7714886 2.193192e-12 -8.3086164e-12 7.2978928e-12 7.5902997e-12 -2.7714886 0 Loop time of 1.99473 on 1 procs for 578 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77148715442 -2.77148860338 -2.77148860338 Force two-norm initial, final = 0.00272556 3.22028e-14 Force max component initial, final = 0.00241601 1.15027e-14 Final line search alpha, max atom move = 1 1.15027e-14 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9236 | 1.9236 | 1.9236 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 0.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.05265 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73414 -2.7716478 -2.7716478 -0.5778914 0.56496799 -0.78059455 -1.5180476 -2.7716478 0 73500 -2.7716491 -2.7716491 0.011835969 0.024456162 -0.082701392 0.093753136 -2.7716491 0 73600 -2.7716491 -2.7716491 -2.1583395e-05 -5.2296884e-05 -1.8404681e-05 5.9513815e-06 -2.7716491 0 73656 -2.7716491 -2.7716491 3.7684364e-06 4.254202e-06 2.3864485e-07 6.8124623e-06 -2.7716491 0 Loop time of 0.919152 on 1 procs for 242 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77164784244 -2.77164910175 -2.77164910175 Force two-norm initial, final = 0.00255934 1.40572e-08 Force max component initial, final = 0.00210166 9.43159e-09 Final line search alpha, max atom move = 1 9.43159e-09 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88543 | 0.88543 | 0.88543 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082915 | 0.0082915 | 0.0082915 | 0.0 | 0.90 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.04 Other | | 0.02492 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73656 -2.7718085 -2.7718085 -0.57818044 0.58700845 -0.80243273 -1.519117 -2.7718085 0 73700 -2.7718098 -2.7718098 0.013805502 0.024242807 0.0063775559 0.010796143 -2.7718098 0 73800 -2.7718098 -2.7718098 -0.00099687916 -0.0043865695 0.00029596523 0.0010999668 -2.7718098 0 73900 -2.7718098 -2.7718098 7.5376603e-05 0.00055229737 0.00051730955 -0.0008434771 -2.7718098 0 74000 -2.7718098 -2.7718098 1.3882283e-05 0.00013882621 -0.00031923617 0.00022205681 -2.7718098 0 74016 -2.7718098 -2.7718098 8.0789743e-07 -7.1230909e-06 1.3174574e-05 -3.6277905e-06 -2.7718098 0 Loop time of 1.42963 on 1 procs for 360 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77180854799 -2.77180981357 -2.77180981357 Force two-norm initial, final = 0.00258308 4.86948e-08 Force max component initial, final = 0.00210306 1.82385e-08 Final line search alpha, max atom move = 0.5 9.11926e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 0.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.05243 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74016 -2.7719688 -2.7719688 -0.57605685 0.60923797 -0.82352097 -1.5138876 -2.7719688 0 74100 -2.7719701 -2.7719701 -0.063884104 -0.076016571 -0.11323849 -0.0023972527 -2.7719701 0 74142 -2.7719701 -2.7719701 -1.6402634e-05 -7.3005451e-05 -6.0723357e-05 8.4520905e-05 -2.7719701 0 Loop time of 0.522727 on 1 procs for 126 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77196880509 -2.77197006666 -2.77197006666 Force two-norm initial, final = 0.00259934 2.72642e-07 Force max component initial, final = 0.00209575 1.17007e-07 Final line search alpha, max atom move = 1 1.17007e-07 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50179 | 0.50179 | 0.50179 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052321 | 0.0052321 | 0.0052321 | 0.0 | 1.00 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.05 Other | | 0.01539 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74142 -2.7721279 -2.7721279 -0.57135701 0.63158905 -0.84386058 -1.5017995 -2.7721279 0 74200 -2.7721291 -2.7721291 -0.019639228 -0.0091806794 -0.007375972 -0.042361033 -2.7721291 0 74300 -2.7721291 -2.7721291 -0.00032129284 0.00098681261 0.00020043827 -0.0021511294 -2.7721291 0 74400 -2.7721291 -2.7721291 0.00011160643 0.00037716418 0.000291888 -0.0003342329 -2.7721291 0 74500 -2.7721291 -2.7721291 -1.5845479e-05 -7.0658039e-05 -5.6592641e-06 2.8780866e-05 -2.7721291 0 74581 -2.7721291 -2.7721291 2.4331777e-07 -1.274219e-06 -5.0181025e-06 7.0222748e-06 -2.7721291 0 Loop time of 1.25039 on 1 procs for 439 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77212789076 -2.77212913758 -2.77212913758 Force two-norm initial, final = 0.0026076 1.21715e-08 Force max component initial, final = 0.00207894 9.72101e-09 Final line search alpha, max atom move = 1 9.72101e-09 Iterations, force evaluations = 439 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1833 | 1.1833 | 1.1833 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 1.31 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.06 Other | | 0.04972 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74581 -2.772285 -2.772285 -0.5638604 0.65422044 -0.863133 -1.4826686 -2.772285 0 74600 -2.7722861 -2.7722861 0.13322826 0.096275408 0.16585544 0.13755392 -2.7722861 0 74700 -2.7722862 -2.7722862 -0.00086422905 0.010361398 0.015628813 -0.028582898 -2.7722862 0 74800 -2.7722863 -2.7722863 0.0073364772 0.0050889335 0.0046106125 0.012309886 -2.7722863 0 74900 -2.7722863 -2.7722863 -0.00010178782 -0.00016767418 -0.00017696074 3.9271469e-05 -2.7722863 0 74934 -2.7722863 -2.7722863 5.8038936e-05 -1.9956837e-05 1.9938507e-05 0.00017413514 -2.7722863 0 Loop time of 1.02653 on 1 procs for 353 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77228503014 -2.77228625052 -2.77228625052 Force two-norm initial, final = 0.00260779 2.75172e-07 Force max component initial, final = 0.00205238 2.41049e-07 Final line search alpha, max atom move = 0.5 1.20524e-07 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97305 | 0.97305 | 0.97305 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 1.27 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.06 Other | | 0.03973 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74934 -2.7724394 -2.7724394 -0.55338303 0.67685906 -0.88138466 -1.4556235 -2.7724394 0 75000 -2.7724406 -2.7724406 0.023355404 0.0056132715 0.038785313 0.025667626 -2.7724406 0 75100 -2.7724406 -2.7724406 0.00011076791 3.12129e-06 0.00027823898 5.0943468e-05 -2.7724406 0 75113 -2.7724406 -2.7724406 7.735189e-06 -1.0861809e-05 2.1652164e-05 1.2415212e-05 -2.7724406 0 Loop time of 0.78587 on 1 procs for 179 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77243939442 -2.77244057674 -2.77244057674 Force two-norm initial, final = 0.00259907 3.78529e-08 Force max component initial, final = 0.00201488 2.99706e-08 Final line search alpha, max atom move = 1 2.99706e-08 Iterations, force evaluations = 179 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73243 | 0.73243 | 0.73243 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.83 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.04 Other | | 0.03082 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75113 -2.7725901 -2.7725901 -0.53990129 0.69957296 -0.89849292 -1.4207839 -2.7725901 0 75200 -2.7725912 -2.7725912 0.0042645452 0.0029807357 0.0049491568 0.0048637431 -2.7725912 0 75300 -2.7725912 -2.7725912 -0.00038803956 -0.00047652297 -0.00064175862 -4.5837081e-05 -2.7725912 0 75400 -2.7725912 -2.7725912 -3.1080403e-06 -2.0594558e-06 -4.787851e-06 -2.4768141e-06 -2.7725912 0 75466 -2.7725912 -2.7725912 -3.5282405e-08 1.0812648e-07 4.6415822e-08 -2.6038951e-07 -2.7725912 0 Loop time of 1.0041 on 1 procs for 353 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77259010274 -2.77259123484 -2.77259123484 Force two-norm initial, final = 0.00258188 1.01509e-09 Force max component initial, final = 0.00196658 3.60423e-10 Final line search alpha, max atom move = 0.5 1.80211e-10 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93543 | 0.93543 | 0.93543 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 2.17 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.04617 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75466 -2.7727362 -2.7727362 -0.52309251 0.72227257 -0.9143322 -1.3772179 -2.7727362 0 75500 -2.7727372 -2.7727372 0.0059664561 0.036550353 -0.0052192095 -0.013431775 -2.7727372 0 75600 -2.7727373 -2.7727373 -0.0046494208 -0.0070931851 0.0071706667 -0.014025744 -2.7727373 0 75700 -2.7727373 -2.7727373 0.0022751011 -0.0020536385 0.0026076003 0.0062713415 -2.7727373 0 75800 -2.7727373 -2.7727373 -0.00013654037 0.00016629704 -0.00035960472 -0.00021631342 -2.7727373 0 75819 -2.7727373 -2.7727373 1.2142986e-05 7.5404467e-05 -6.4500328e-05 2.5524818e-05 -2.7727373 0 Loop time of 1.61795 on 1 procs for 353 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77273622151 -2.7727372917 -2.7727372917 Force two-norm initial, final = 0.00255552 1.9238e-07 Force max component initial, final = 0.00190622 1.04361e-07 Final line search alpha, max atom move = 0.5 5.21804e-08 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.555 | 1.555 | 1.555 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011524 | 0.011524 | 0.011524 | 0.0 | 0.71 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.03 Other | | 0.05063 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75819 -2.7728768 -2.7728768 -0.50281423 0.74494586 -0.92879191 -1.3245966 -2.7728768 0 75900 -2.7728778 -2.7728778 -0.00013416328 -0.0014830899 -0.0016411828 0.0027217829 -2.7728778 0 76000 -2.7728778 -2.7728778 -3.2030175e-06 -3.1751153e-06 -2.2939545e-06 -4.1399828e-06 -2.7728778 0 76092 -2.7728778 -2.7728778 -1.4053721e-07 -3.8887163e-07 -1.9709353e-07 1.6435353e-07 -2.7728778 0 Loop time of 1.27457 on 1 procs for 273 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77287676723 -2.77287776457 -2.77287776457 Force two-norm initial, final = 0.00252015 8.76786e-10 Force max component initial, final = 0.00183333 5.38186e-10 Final line search alpha, max atom move = 0.5 2.69093e-10 Iterations, force evaluations = 273 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092783 | 0.0092783 | 0.0092783 | 0.0 | 0.73 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.03 Other | | 0.05773 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76092 -2.7730107 -2.7730107 -0.47896028 0.76729784 -0.94157504 -1.2626036 -2.7730107 0 76100 -2.7730114 -2.7730114 0.094668322 0.59613036 -0.22349558 -0.088629817 -2.7730114 0 76200 -2.7730116 -2.7730116 -0.0086806445 -0.01801883 -0.021566709 0.013543605 -2.7730116 0 76300 -2.7730116 -2.7730116 7.0185634e-05 6.4557826e-05 0.00017100543 -2.5006352e-05 -2.7730116 0 76400 -2.7730116 -2.7730116 -4.7726651e-07 -5.5081919e-07 -9.9218781e-07 1.1120748e-07 -2.7730116 0 76448 -2.7730116 -2.7730116 6.0435438e-09 -2.308844e-10 1.0656551e-08 7.7049645e-09 -2.7730116 0 Loop time of 1.04512 on 1 procs for 356 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.77301071078 -2.77301162421 -2.77301162421 Force two-norm initial, final = 0.00247579 2.36329e-10 Force max component initial, final = 0.00174747 4.72995e-11 Final line search alpha, max atom move = 0.5 2.36498e-11 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96468 | 0.96468 | 0.96468 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.05675 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76448 -2.773137 -2.773137 -0.4513508 0.78945285 -0.95273348 -1.1907718 -2.773137 0 76500 -2.7731378 -2.7731378 -0.003606531 0.0057843426 0.0052924179 -0.021896353 -2.7731378 0 76600 -2.7731378 -2.7731378 0.0031430918 0.0034358194 0.0035537827 0.0024396734 -2.7731378 0 76700 -2.7731378 -2.7731378 7.8984386e-05 -1.0142631e-05 1.0494519e-05 0.00023660127 -2.7731378 0 76800 -2.7731378 -2.7731378 6.1683526e-08 -1.6419203e-07 -1.4492321e-07 4.9416582e-07 -2.7731378 0 76816 -2.7731378 -2.7731378 -4.2577607e-08 5.4482491e-08 -2.5386329e-07 7.1647977e-08 -2.7731378 0 Loop time of 0.790001 on 1 procs for 368 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 = -2.77313697853 -2.77313779936 -2.77313779936 Force two-norm initial, final = 0.00242302 5.48311e-10 Force max component initial, final = 0.00164801 3.51343e-10 Final line search alpha, max atom move = 0.5 1.75672e-10 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74248 | 0.74248 | 0.74248 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 1.48 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.06 Other | | 0.0352 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76816 -2.7732545 -2.7732545 -0.41987901 0.81122534 -0.96207166 -1.1087907 -2.7732545 0 76900 -2.7732552 -2.7732552 0.032846721 -0.051332195 0.079703538 0.07016882 -2.7732552 0 77000 -2.7732552 -2.7732552 7.5290814e-05 -2.0732816e-05 0.00026767061 -2.1065355e-05 -2.7732552 0 77100 -2.7732552 -2.7732552 -6.7591224e-06 -1.164627e-05 -3.8034763e-06 -4.8276209e-06 -2.7732552 0 77200 -2.7732552 -2.7732552 -4.1103168e-07 -5.5814664e-07 -4.5839132e-07 -2.1655708e-07 -2.7732552 0 77272 -2.7732552 -2.7732552 -2.8560424e-07 1.822858e-07 -2.8251538e-07 -7.5658313e-07 -2.7732552 0 Loop time of 1.57077 on 1 procs for 456 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77325446163 -2.77325518266 -2.77325518266 Force two-norm initial, final = 0.0023625 1.15552e-09 Force max component initial, final = 0.0015345 1.04708e-09 Final line search alpha, max atom move = 1 1.04708e-09 Iterations, force evaluations = 456 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.95 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.04 Other | | 0.06865 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77272 -2.773362 -2.773362 -0.38444835 0.83249123 -0.96945678 -1.0163795 -2.773362 0 77300 -2.7733626 -2.7733626 -0.052592765 -0.066448033 0.033202347 -0.12453261 -2.7733626 0 77400 -2.7733626 -2.7733626 0.00067942784 0.0026493941 -0.00045134836 -0.00015976218 -2.7733626 0 77500 -2.7733626 -2.7733626 3.8205761e-06 1.5237807e-05 -7.577043e-07 -3.0183745e-06 -2.7733626 0 77562 -2.7733626 -2.7733626 1.1937674e-07 5.5021183e-07 7.8476698e-07 -9.768486e-07 -2.7733626 0 Loop time of 1.0635 on 1 procs for 290 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77336202167 -2.77336263811 -2.77336263811 Force two-norm initial, final = 0.00229536 2.15812e-09 Force max component initial, final = 0.00140658 1.35188e-09 Final line search alpha, max atom move = 1 1.35188e-09 Iterations, force evaluations = 290 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095811 | 0.0095811 | 0.0095811 | 0.0 | 0.90 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.04 Other | | 0.04453 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77562 -2.7734585 -2.7734585 -0.34499067 0.85311244 -0.97476064 -0.9133238 -2.7734585 0 77600 -2.773459 -2.773459 -0.026500811 -0.06083046 0.024247166 -0.042919138 -2.773459 0 77700 -2.773459 -2.773459 -0.0022861223 -0.0019805413 0.0029529666 -0.0078307923 -2.773459 0 77800 -2.773459 -2.773459 -0.00083240737 -0.00096605482 0.0040044105 -0.0055355778 -2.773459 0 77900 -2.773459 -2.773459 -5.8186896e-05 -8.5384885e-05 0.00037939053 -0.00046856633 -2.773459 0 77905 -2.773459 -2.773459 4.2131994e-05 -0.00029245817 0.00021964529 0.00019920887 -2.773459 0 Loop time of 1.0287 on 1 procs for 343 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77345850011 -2.77345901009 -2.77345901009 Force two-norm initial, final = 0.00222323 7.68536e-07 Force max component initial, final = 0.00134895 4.047e-07 Final line search alpha, max atom move = 1 4.047e-07 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97783 | 0.97783 | 0.97783 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012469 | 0.012469 | 0.012469 | 0.0 | 1.21 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.06 Other | | 0.03764 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77905 -2.7735435 -2.7735435 -0.48056221 0.39398967 -0.97765138 -0.85802491 -2.7735435 0 78000 -2.773544 -2.773544 -0.03314567 -0.050732393 -0.029906347 -0.018798271 -2.773544 0 78100 -2.773544 -2.773544 -0.00011098444 -0.00020575076 -0.00010666219 -2.054035e-05 -2.773544 0 78140 -2.773544 -2.773544 9.4531838e-06 -1.3189386e-05 7.2663858e-06 3.4282551e-05 -2.773544 0 Loop time of 0.728617 on 1 procs for 235 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77354354357 -2.77354397804 -2.77354397804 Force two-norm initial, final = 0.00191153 5.20958e-08 Force max component initial, final = 0.00135292 4.74416e-08 Final line search alpha, max atom move = 1 4.74416e-08 Iterations, force evaluations = 235 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69748 | 0.69748 | 0.69748 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074446 | 0.0074446 | 0.0074446 | 0.0 | 1.02 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.05 Other | | 0.02329 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78140 -2.7736161 -2.7736161 -0.25630206 0.886309 -0.97925004 -0.67596515 -2.7736161 0 78200 -2.7736164 -2.7736164 0.023860782 0.015587254 0.01006766 0.045927433 -2.7736164 0 78300 -2.7736164 -2.7736164 -1.6272551e-05 2.9470868e-05 -7.0080102e-06 -7.128051e-05 -2.7736164 0 78335 -2.7736164 -2.7736164 -1.3056935e-05 -9.7994054e-06 8.0614e-06 -3.7432798e-05 -2.7736164 0 Loop time of 0.871373 on 1 procs for 195 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77361605155 -2.773616358 -2.773616358 Force two-norm initial, final = 0.00207073 5.67382e-08 Force max component initial, final = 0.00135509 5.18e-08 Final line search alpha, max atom move = 1 5.18e-08 Iterations, force evaluations = 195 387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84416 | 0.84416 | 0.84416 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067656 | 0.0067656 | 0.0067656 | 0.0 | 0.78 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.04 Other | | 0.02005 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78335 -2.773674 -2.773674 -0.20476365 0.9039686 -0.97765053 -0.54060901 -2.773674 0 78400 -2.7736742 -2.7736742 -0.036303883 -0.05908585 -0.011636994 -0.038188806 -2.7736742 0 78500 -2.7736742 -2.7736742 -0.00018558356 -9.5578165e-05 -0.00024460738 -0.00021656514 -2.7736742 0 78600 -2.7736742 -2.7736742 -4.8367188e-05 -6.6711542e-05 -4.1221981e-05 -3.7168041e-05 -2.7736742 0 78700 -2.7736742 -2.7736742 7.5968049e-07 4.0746731e-07 1.268408e-06 6.0316615e-07 -2.7736742 0 78734 -2.7736742 -2.7736742 1.2204956e-06 8.085128e-07 1.9857348e-06 8.6723908e-07 -2.7736742 0 Loop time of 1.54051 on 1 procs for 399 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77367398451 -2.77367420185 -2.77367420185 Force two-norm initial, final = 0.00200024 3.22794e-09 Force max component initial, final = 0.00135286 2.74791e-09 Final line search alpha, max atom move = 1 2.74791e-09 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044836 | 0.044836 | 0.044836 | 0.0 | 2.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.04 Other | | 0.07029 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78734 -2.7737163 -2.7737163 -0.14929021 0.92031138 -0.97357721 -0.39460479 -2.7737163 0 78800 -2.7737164 -2.7737164 -0.011818339 -0.037303541 0.020278939 -0.018430415 -2.7737164 0 78895 -2.7737164 -2.7737164 5.6211252e-06 2.7512193e-05 -6.5278852e-07 -9.9960293e-06 -2.7737164 0 Loop time of 0.764831 on 1 procs for 161 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77371625504 -2.77371639841 -2.77371639841 Force two-norm initial, final = 0.00193898 5.06916e-08 Force max component initial, final = 0.00134721 3.80685e-08 Final line search alpha, max atom move = 1 3.80685e-08 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72924 | 0.72924 | 0.72924 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057149 | 0.0057149 | 0.0057149 | 0.0 | 0.75 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Other | | 0.02957 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78895 -2.7737418 -2.7737418 -0.09008531 0.93515378 -0.96696493 -0.23844477 -2.7737418 0 78900 -2.7737419 -2.7737419 0.05797474 0.022041062 0.079107904 0.072775253 -2.7737419 0 79000 -2.7737419 -2.7737419 9.3700688e-05 0.0007309867 0.00085872542 -0.0013086101 -2.7737419 0 79100 -2.7737419 -2.7737419 7.1060493e-06 1.0550489e-05 4.6986075e-06 6.069051e-06 -2.7737419 0 79200 -2.7737419 -2.7737419 3.678398e-08 -1.7142095e-10 5.4491768e-08 5.6031593e-08 -2.7737419 0 79300 -2.7737419 -2.7737419 -5.0198698e-09 -6.7131727e-09 -2.3709718e-09 -5.9754651e-09 -2.7737419 0 79309 -2.7737419 -2.7737419 3.0002531e-09 -5.9823578e-11 7.126407e-09 1.9341758e-09 -2.7737419 0 Loop time of 2.02035 on 1 procs for 414 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.773741796 -2.77374188568 -2.77374188568 Force two-norm initial, final = 0.00189282 1.04683e-11 Force max component initial, final = 0.00133804 9.86159e-12 Final line search alpha, max atom move = 1 9.86159e-12 Iterations, force evaluations = 414 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030093 | 0.030093 | 0.030093 | 0.0 | 1.49 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.03 Other | | 0.08719 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79309 -2.7737496 -2.7737496 -0.027362718 0.94822881 -0.95778323 -0.072533726 -2.7737496 0 79400 -2.7737497 -2.7737497 -0.0033458076 -0.0034196705 -0.0039299381 -0.0026878141 -2.7737497 0 79500 -2.7737497 -2.7737497 0.00016375918 0.00053771442 0.0001103204 -0.00015675728 -2.7737497 0 79600 -2.7737497 -2.7737497 1.1588209e-05 2.1201311e-05 -4.9777045e-05 6.3340361e-05 -2.7737497 0 79700 -2.7737497 -2.7737497 1.6749175e-06 3.0423215e-06 5.5069076e-07 1.4317403e-06 -2.7737497 0 79800 -2.7737497 -2.7737497 -2.5559415e-08 -4.2320188e-08 -2.8492258e-09 -3.1508831e-08 -2.7737497 0 79848 -2.7737497 -2.7737497 1.1108451e-08 -3.6113775e-09 2.9561814e-09 3.3980549e-08 -2.7737497 0 Loop time of 2.1958 on 1 procs for 539 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7737496064 -2.77374966797 -2.77374966797 Force two-norm initial, final = 0.0018679 4.783e-11 Force max component initial, final = 0.00132533 4.70206e-11 Final line search alpha, max atom move = 1 4.70206e-11 Iterations, force evaluations = 539 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0521 | 2.0521 | 2.0521 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049117 | 0.049117 | 0.049117 | 0.0 | 2.24 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.09354 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:42 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 Created orthogonal box = (0 0 0) to (5.19789 3.001 142.118) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.93052 6.002 7.35092 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 = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.7195795 -2.7195795 182.86974 -14.209108 -14.209108 577.02742 -2.7195795 0 100 -2.7630088 -2.7630088 -1.4912262 -2.221607 -1.5014809 -0.75059093 -2.7630088 0 200 -2.7632773 -2.7632773 -0.28143579 2.5422099 1.7781649 -5.1646822 -2.7632773 0 300 -2.7632981 -2.7632981 -0.17745647 -0.60487225 -1.2200335 1.2925363 -2.7632981 0 400 -2.763307 -2.763307 0.056033842 0.68659621 -0.79834201 0.27984732 -2.763307 0 500 -2.7633089 -2.7633089 0.076999692 -0.0029648523 0.08482356 0.14914037 -2.7633089 0 600 -2.7633097 -2.7633097 -0.054741019 -0.088603031 -0.033396147 -0.042223879 -2.7633097 0 700 -2.7634189 -2.7634189 2.6929308 2.8801438 6.5122665 -1.3136178 -2.7634189 0 800 -2.7701693 -2.7701693 4.2498304 -3.6235394 -8.705755 25.078785 -2.7701693 0 900 -2.7719061 -2.7719061 -0.37234866 -0.83272494 2.0187048 -2.3030258 -2.7719061 0 1000 -2.7726898 -2.7726898 -2.2071902 -3.698872 2.8643198 -5.7870184 -2.7726898 0 1100 -2.7729157 -2.7729157 -3.4555452 -4.4486743 -3.7238296 -2.1941317 -2.7729157 0 1200 -2.7731024 -2.7731024 -2.7710659 -2.8994999 -3.4122737 -2.0014242 -2.7731024 0 1300 -2.7732226 -2.7732226 0.16143018 -1.0689297 1.0152954 0.53792491 -2.7732226 0 1400 -2.7732645 -2.7732645 -0.55758154 -0.62724152 0.82909084 -1.8745939 -2.7732645 0 1500 -2.7733079 -2.7733079 -0.55215121 -0.76810103 -0.3366731 -0.5516795 -2.7733079 0 1600 -2.7733102 -2.7733102 0.12639359 0.18233453 0.094926703 0.10191953 -2.7733102 0 1700 -2.7733107 -2.7733107 -0.086604673 -0.12407381 -0.064405602 -0.071334602 -2.7733107 0 1800 -2.7733108 -2.7733108 -0.046577573 0.011694496 -0.063974273 -0.087452941 -2.7733108 0 1900 -2.7733109 -2.7733109 -0.053881482 -0.11300779 -0.085000857 0.0363642 -2.7733109 0 2000 -2.7733109 -2.7733109 0.02405613 -0.0018389279 0.025982395 0.048024924 -2.7733109 0 2100 -2.773311 -2.773311 0.0058066915 0.019844985 0.015242238 -0.017667148 -2.773311 0 2200 -2.773311 -2.773311 -0.0088793088 -0.0084385815 -0.01601571 -0.0021836346 -2.773311 0 2300 -2.773311 -2.773311 -0.0037851818 -0.0056102193 -0.0033085534 -0.0024367726 -2.773311 0 2400 -2.773311 -2.773311 0.00067476898 0.0012593751 -5.3839813e-05 0.00081877162 -2.773311 0 2500 -2.773311 -2.773311 0.00019711891 0.00041757617 -0.00062708591 0.00080086648 -2.773311 0 2600 -2.773311 -2.773311 0.00038415577 4.8462841e-05 -0.00042182769 0.0015258322 -2.773311 0 2700 -2.773311 -2.773311 0.00087870453 -0.00028030219 0.0016825413 0.0012338744 -2.773311 0 2800 -2.773311 -2.773311 0.00083338737 0.00030695449 0.00076741116 0.0014257965 -2.773311 0 2900 -2.773311 -2.773311 -0.00048760538 -0.00094317685 -0.00033042783 -0.00018921145 -2.773311 0 3000 -2.773311 -2.773311 8.6794558e-05 0.00011005154 0.00047863332 -0.00032830118 -2.773311 0 3093 -2.773311 -2.773311 -4.6924001e-05 -0.00029699515 9.4092877e-05 6.2130275e-05 -2.773311 0 Loop time of 10.4966 on 1 procs for 3093 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.71957945742 -2.77331097378 -2.77331097378 Force two-norm initial, final = 0.862629 4.68867e-07 Force max component initial, final = 0.798413 4.11917e-07 Final line search alpha, max atom move = 1 4.11917e-07 Iterations, force evaluations = 3093 6146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.776 | 9.776 | 9.776 | 0.0 | 93.14 Neigh | 0.10566 | 0.10566 | 0.10566 | 0.0 | 1.01 Comm | 0.16018 | 0.16018 | 0.16018 | 0.0 | 1.53 Output | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4533 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19970 ave 19970 max 19970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19970 Ave neighs/atom = 172.155 Neighbor list builds = 154 Dangerous builds = 75 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093 -2.7194877 -2.7194877 180.977 37.998317 -64.448112 569.38081 -2.7194877 0 3100 -2.7538517 -2.7538517 -11.836719 -119.45478 48.107749 35.836871 -2.7538517 0 3200 -2.7618575 -2.7618575 0.42890112 1.0982518 -0.029633123 0.2180847 -2.7618575 0 3300 -2.7644084 -2.7644084 -7.8848014 36.795153 -46.057913 -14.391644 -2.7644084 0 3400 -2.771092 -2.771092 10.126769 5.4104417 19.93 5.0398656 -2.771092 0 3500 -2.7728308 -2.7728308 -0.76427176 -8.8085767 -14.244044 20.759805 -2.7728308 0 3600 -2.7733716 -2.7733716 -0.64413633 -5.7100475 1.794545 1.9830936 -2.7733716 0 3700 -2.7735205 -2.7735205 4.5929617 4.504713 2.6077015 6.6664705 -2.7735205 0 3800 -2.7737227 -2.7737227 -0.046730803 -0.34512027 0.60351762 -0.39858976 -2.7737227 0 3900 -2.7737742 -2.7737742 -0.79340958 -1.732733 -1.491693 0.8441973 -2.7737742 0 4000 -2.773941 -2.773941 -3.3608127 -5.1506444 2.0936064 -7.0253999 -2.773941 0 4100 -2.773954 -2.773954 0.1208968 0.39994119 -0.0023405015 -0.034910302 -2.773954 0 4200 -2.7739555 -2.7739555 -0.0018060293 -0.24716204 -0.068144091 0.30988804 -2.7739555 0 4300 -2.7739571 -2.7739571 0.044345712 0.35307586 0.028648509 -0.24868723 -2.7739571 0 4400 -2.7739572 -2.7739572 -0.0036921784 -0.0034265132 -0.010956633 0.0033066111 -2.7739572 0 4500 -2.7739572 -2.7739572 -5.7100996e-05 1.9157913e-05 -0.00016230309 -2.8157815e-05 -2.7739572 0 4600 -2.7739572 -2.7739572 0.0032467516 -0.0017991807 0.0092752345 0.0022642011 -2.7739572 0 4700 -2.7739572 -2.7739572 0.0032748618 0.013939211 -0.012061947 0.0079473208 -2.7739572 0 4800 -2.7739572 -2.7739572 -0.0030449449 -0.0051206487 0.00071971003 -0.0047338961 -2.7739572 0 4900 -2.7739572 -2.7739572 -0.004536299 -0.0054728619 -0.004128053 -0.004007982 -2.7739572 0 5000 -2.7739572 -2.7739572 -0.0011837459 -0.00016078346 -6.6461741e-05 -0.0033239924 -2.7739572 0 5100 -2.7739572 -2.7739572 5.6360903e-06 4.3858756e-05 3.5588765e-05 -6.253925e-05 -2.7739572 0 5200 -2.7739572 -2.7739572 -5.5817617e-06 -8.3660037e-06 2.2439308e-06 -1.0623212e-05 -2.7739572 0 5202 -2.7739572 -2.7739572 3.3305867e-06 3.379144e-05 -3.7851808e-05 1.4052128e-05 -2.7739572 0 Loop time of 8.81558 on 1 procs for 2109 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.71948769586 -2.77395723499 -2.77395723499 Force two-norm initial, final = 0.856345 7.91887e-08 Force max component initial, final = 0.787946 5.24915e-08 Final line search alpha, max atom move = 0.5 2.62457e-08 Iterations, force evaluations = 2109 4188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0945 | 8.0945 | 8.0945 | 0.0 | 91.82 Neigh | 0.1366 | 0.1366 | 0.1366 | 0.0 | 1.55 Comm | 0.16896 | 0.16896 | 0.16896 | 0.0 | 1.92 Output | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4147 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 168 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5202 -2.7672522 -2.7672522 23.652647 -28.386593 37.345596 61.998938 -2.7672522 0 5300 -2.7687891 -2.7687891 0.052891197 -0.71320545 0.48248564 0.3893934 -2.7687891 0 5400 -2.7688039 -2.7688039 -0.14726928 -0.26932873 -0.22074753 0.048268417 -2.7688039 0 5500 -2.7688042 -2.7688042 0.038984429 0.013981008 0.03629489 0.06667739 -2.7688042 0 5600 -2.7688042 -2.7688042 0.0005673688 -0.0018830907 0.0025181346 0.0010670624 -2.7688042 0 5700 -2.7688042 -2.7688042 -0.00024504842 -0.00012730505 0.00010426886 -0.00071210908 -2.7688042 0 5800 -2.7688042 -2.7688042 8.009366e-06 1.4470242e-06 6.8176453e-06 1.5763428e-05 -2.7688042 0 5817 -2.7688042 -2.7688042 -2.4797867e-05 -3.1383961e-05 -2.585413e-05 -1.7155509e-05 -2.7688042 0 Loop time of 1.83289 on 1 procs for 615 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76725219248 -2.76880420134 -2.76880420134 Force two-norm initial, final = 0.110366 6.1305e-08 Force max component initial, final = 0.0857875 4.35232e-08 Final line search alpha, max atom move = 1 4.35232e-08 Iterations, force evaluations = 615 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7116 | 1.7116 | 1.7116 | 0.0 | 93.38 Neigh | 0.0076151 | 0.0076151 | 0.0076151 | 0.0 | 0.42 Comm | 0.036643 | 0.036643 | 0.036643 | 0.0 | 2.00 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.06 Other | | 0.07561 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5817 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5817 -2.7688028 -2.7688028 6.0416824e-05 0.0035907147 0.00034831113 -0.0037577753 -2.7688028 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5817 -2.7688028 -2.7688028 6.0416824e-05 0.0035907147 0.00034831113 -0.0037577753 -2.7688028 0 5900 -2.7688028 -2.7688028 2.6649706e-05 -9.836536e-05 0.00015270112 2.5613363e-05 -2.7688028 0 6000 -2.7688028 -2.7688028 2.9728878e-05 5.7391647e-05 2.8137101e-06 2.8981277e-05 -2.7688028 0 6088 -2.7688028 -2.7688028 1.1197394e-06 -1.1309887e-06 4.4341918e-06 5.6015213e-08 -2.7688028 0 Loop time of 1.34234 on 1 procs for 271 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880281735 -2.76880281737 -2.76880281737 Force two-norm initial, final = 7.74297e-06 1.46257e-08 Force max component initial, final = 5.20577e-06 6.14283e-09 Final line search alpha, max atom move = 1 6.14283e-09 Iterations, force evaluations = 271 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 0.84 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.07538 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6088 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6088 -2.7688031 -2.7688031 -0.0061945879 0.0078830124 -0.0060569736 -0.020409803 -2.7688031 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6088 -2.7688031 -2.7688031 -0.0061945879 0.0078830124 -0.0060569736 -0.020409803 -2.7688031 0 6100 -2.7688031 -2.7688031 5.922497e-05 -0.0024446108 -0.00063874827 0.0032610339 -2.7688031 0 6200 -2.7688031 -2.7688031 -0.00026008803 -0.00095436591 -0.00019791053 0.00037201236 -2.7688031 0 6300 -2.7688031 -2.7688031 7.3115787e-05 7.9850421e-05 0.00013475658 4.740365e-06 -2.7688031 0 6325 -2.7688031 -2.7688031 4.2811881e-05 2.0852695e-05 5.0377467e-05 5.7205482e-05 -2.7688031 0 Loop time of 1.1233 on 1 procs for 237 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.7688030825 -2.76880308277 -2.76880308277 Force two-norm initial, final = 3.27727e-05 1.15453e-07 Force max component initial, final = 2.82744e-05 7.92487e-08 Final line search alpha, max atom move = 1 7.92487e-08 Iterations, force evaluations = 237 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085454 | 0.0085454 | 0.0085454 | 0.0 | 0.76 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.04 Other | | 0.02484 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6325 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6325 -2.7688027 -2.7688027 0.0039265714 -0.0044548047 0.0038866085 0.01234791 -2.7688027 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6325 -2.7688027 -2.7688027 0.0039265714 -0.0044548047 0.0038866085 0.01234791 -2.7688027 0 6400 -2.7688027 -2.7688027 0.00062616106 0.00048846342 0.00051882542 0.00087119434 -2.7688027 0 6500 -2.7688027 -2.7688027 3.4853395e-05 -2.1913329e-05 7.4866158e-05 5.1607357e-05 -2.7688027 0 6600 -2.7688027 -2.7688027 1.8315067e-06 3.9162547e-06 -6.3792739e-07 2.2161928e-06 -2.7688027 0 6622 -2.7688027 -2.7688027 5.7950464e-06 4.9726498e-06 6.1857534e-06 6.2267361e-06 -2.7688027 0 Loop time of 0.936931 on 1 procs for 297 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880274384 -2.76880274393 -2.76880274393 Force two-norm initial, final = 1.97241e-05 1.46344e-08 Force max component initial, final = 1.7106e-05 8.6261e-09 Final line search alpha, max atom move = 1 8.6261e-09 Iterations, force evaluations = 297 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88748 | 0.88748 | 0.88748 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 1.32 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.07 Other | | 0.03628 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6622 -2.7688028 -2.7688028 0.0023192172 -0.0034047789 0.0022330681 0.0081293623 -2.7688028 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6622 -2.7688028 -2.7688028 0.0023192172 -0.0034047789 0.0022330681 0.0081293623 -2.7688028 0 6700 -2.7688028 -2.7688028 -5.1074717e-06 7.5364858e-06 -1.0971028e-08 -2.284793e-05 -2.7688028 0 6719 -2.7688028 -2.7688028 2.0992559e-05 5.2735262e-05 2.8729189e-05 -1.8486773e-05 -2.7688028 0 Loop time of 0.392813 on 1 procs for 97 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880281732 -2.76880281737 -2.76880281737 Force two-norm initial, final = 1.31576e-05 8.8598e-08 Force max component initial, final = 1.12619e-05 7.30559e-08 Final line search alpha, max atom move = 1 7.30559e-08 Iterations, force evaluations = 97 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3755 | 0.3755 | 0.3755 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043328 | 0.0043328 | 0.0043328 | 0.0 | 1.10 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.05 Other | | 0.01273 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6719 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6719 -2.7688027 -2.7688027 -0.00093931097 0.0016242941 -0.00088343748 -0.0035587895 -2.7688027 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6719 -2.7688027 -2.7688027 -0.00093931097 0.0016242941 -0.00088343748 -0.0035587895 -2.7688027 0 6800 -2.7688027 -2.7688027 2.9097914e-05 -3.6098913e-05 2.4139275e-05 9.9253381e-05 -2.7688027 0 6834 -2.7688027 -2.7688027 1.8394009e-06 3.5861871e-06 3.8390925e-06 -1.907077e-06 -2.7688027 0 Loop time of 0.542502 on 1 procs for 115 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7688027291 -2.76880272911 -2.76880272911 Force two-norm initial, final = 5.81023e-06 8.41682e-09 Force max component initial, final = 4.93011e-06 5.31842e-09 Final line search alpha, max atom move = 0.5 2.65921e-09 Iterations, force evaluations = 115 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52495 | 0.52495 | 0.52495 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045807 | 0.0045807 | 0.0045807 | 0.0 | 0.84 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.04 Other | | 0.01271 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6834 -2.7688027 -2.7688027 -0.0013510316 0.0018415591 -0.0013105922 -0.0045840617 -2.7688027 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6834 -2.7688027 -2.7688027 -0.0013510316 0.0018415591 -0.0013105922 -0.0045840617 -2.7688027 0 6859 -2.7688027 -2.7688027 3.8180569e-05 6.4385274e-05 0.00019524945 -0.00014509302 -2.7688027 0 Loop time of 0.11693 on 1 procs for 25 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76880274392 -2.76880274393 -2.76880274393 Force two-norm initial, final = 7.38609e-06 3.86379e-07 Force max component initial, final = 6.35045e-06 2.70486e-07 Final line search alpha, max atom move = 0.5 1.35243e-07 Iterations, force evaluations = 25 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097584 | 0.097584 | 0.097584 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.04 Other | | 0.01841 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6859 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6859 -2.7688027 -2.7688027 0.00076372282 -0.0008879365 0.00090279247 0.0022763125 -2.7688027 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6859 -2.7688027 -2.7688027 0.00076372282 -0.0008879365 0.00090279247 0.0022763125 -2.7688027 0 6874 -2.7688027 -2.7688027 1.4587753e-05 3.4450365e-05 2.4029399e-05 -1.4716506e-05 -2.7688027 0 Loop time of 0.0649779 on 1 procs for 15 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76880272363 -2.76880272364 -2.76880272364 Force two-norm initial, final = 3.77458e-06 1.32634e-07 Force max component initial, final = 3.15345e-06 4.77252e-08 Final line search alpha, max atom move = 0.5 2.38626e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062989 | 0.062989 | 0.062989 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.03 Other | | 0.001476 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6874 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6874 -2.7688027 -2.7688027 0.00064198861 -0.00085126338 0.00063100084 0.0021462284 -2.7688027 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6874 -2.7688027 -2.7688027 0.00064198861 -0.00085126338 0.00063100084 0.0021462284 -2.7688027 0 6900 -2.7688027 -2.7688027 0.00021667112 0.00027013632 0.00021743882 0.00016243822 -2.7688027 0 7000 -2.7688027 -2.7688027 -9.3476698e-06 -9.8509704e-06 -9.5320803e-06 -8.6599587e-06 -2.7688027 0 7100 -2.7688027 -2.7688027 1.1126376e-07 2.1773765e-07 1.3212786e-07 -1.6074233e-08 -2.7688027 0 7200 -2.7688027 -2.7688027 -1.637041e-09 -2.3008938e-09 -2.5793455e-09 -3.0883677e-11 -2.7688027 0 7249 -2.7688027 -2.7688027 -2.1511737e-10 1.7401997e-10 -7.6306748e-11 -7.4306533e-10 -2.7688027 0 Loop time of 1.10735 on 1 procs for 375 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880272911 -2.76880272911 -2.76880272911 Force two-norm initial, final = 3.45291e-06 1.06498e-12 Force max component initial, final = 2.97324e-06 1.02939e-12 Final line search alpha, max atom move = 1 1.02939e-12 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014487 | 0.014487 | 0.014487 | 0.0 | 1.31 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.04224 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7249 -2.7688027 -2.7688027 -0.00030142454 0.0004345239 -0.00029090505 -0.0010478925 -2.7688027 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7249 -2.7688027 -2.7688027 -0.00030142454 0.0004345239 -0.00029090505 -0.0010478925 -2.7688027 0 7300 -2.7688027 -2.7688027 -4.7329466e-07 1.3485314e-05 2.7694502e-06 -1.7674648e-05 -2.7688027 0 7349 -2.7688027 -2.7688027 2.7474078e-05 2.2516488e-05 3.3343387e-05 2.656236e-05 -2.7688027 0 Loop time of 0.319109 on 1 procs for 100 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76880272315 -2.76880272315 -2.76880272315 Force two-norm initial, final = 1.69424e-06 6.71546e-08 Force max component initial, final = 1.45168e-06 4.61917e-08 Final line search alpha, max atom move = 1 4.61917e-08 Iterations, force evaluations = 100 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27768 | 0.27768 | 0.27768 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 5.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.07 Other | | 0.02437 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7349 -2.7688027 -2.7688027 -0.00029848593 0.00047369192 -0.00028270407 -0.0010864456 -2.7688027 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7349 -2.7688027 -2.7688027 -0.00029848593 0.00047369192 -0.00028270407 -0.0010864456 -2.7688027 0 7354 -2.7688027 -2.7688027 -2.8390579e-07 6.9045385e-07 -1.716022e-06 1.7385078e-07 -2.7688027 0 Loop time of 0.0285449 on 1 procs for 5 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76880272364 -2.76880272364 -2.76880272364 Force two-norm initial, final = 1.76433e-06 1.58702e-07 Force max component initial, final = 1.50509e-06 5.58696e-08 Final line search alpha, max atom move = 0.5 2.79348e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027812 | 0.027812 | 0.027812 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.049e-05 | 1.049e-05 | 1.049e-05 | 0.0 | 0.04 Other | | 0.0005329 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:27 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 Created orthogonal box = (0 0 0) to (5.19789 3.001 142.118) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.93052 6.002 7.35092 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 = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 2 1 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2.7195795 -2.7195795 182.86974 -14.209108 -14.209108 577.02742 -2.7195795 0 100 -2.7630088 -2.7630088 -1.4912262 -2.221607 -1.5014809 -0.75059093 -2.7630088 0 200 -2.7632773 -2.7632773 -0.28143579 2.5422099 1.7781649 -5.1646822 -2.7632773 0 300 -2.7632981 -2.7632981 -0.17745647 -0.60487225 -1.2200335 1.2925363 -2.7632981 0 400 -2.763307 -2.763307 0.056033842 0.68659621 -0.79834201 0.27984732 -2.763307 0 500 -2.7633089 -2.7633089 0.076999692 -0.0029648523 0.08482356 0.14914037 -2.7633089 0 600 -2.7633097 -2.7633097 -0.054741019 -0.088603031 -0.033396147 -0.042223879 -2.7633097 0 700 -2.7634189 -2.7634189 2.6929308 2.8801438 6.5122665 -1.3136178 -2.7634189 0 800 -2.7701693 -2.7701693 4.2498304 -3.6235394 -8.705755 25.078785 -2.7701693 0 900 -2.7719061 -2.7719061 -0.37234866 -0.83272494 2.0187048 -2.3030258 -2.7719061 0 1000 -2.7726898 -2.7726898 -2.2071902 -3.698872 2.8643198 -5.7870184 -2.7726898 0 1100 -2.7729157 -2.7729157 -3.4555452 -4.4486743 -3.7238296 -2.1941317 -2.7729157 0 1200 -2.7731024 -2.7731024 -2.7710659 -2.8994999 -3.4122737 -2.0014242 -2.7731024 0 1300 -2.7732226 -2.7732226 0.16143018 -1.0689297 1.0152954 0.53792491 -2.7732226 0 1400 -2.7732645 -2.7732645 -0.55758154 -0.62724152 0.82909084 -1.8745939 -2.7732645 0 1500 -2.7733079 -2.7733079 -0.55215121 -0.76810103 -0.3366731 -0.5516795 -2.7733079 0 1600 -2.7733102 -2.7733102 0.12639359 0.18233453 0.094926703 0.10191953 -2.7733102 0 1700 -2.7733107 -2.7733107 -0.086604673 -0.12407381 -0.064405602 -0.071334602 -2.7733107 0 1800 -2.7733108 -2.7733108 -0.046577573 0.011694496 -0.063974273 -0.087452941 -2.7733108 0 1900 -2.7733109 -2.7733109 -0.053881482 -0.11300779 -0.085000857 0.0363642 -2.7733109 0 2000 -2.7733109 -2.7733109 0.02405613 -0.0018389279 0.025982395 0.048024924 -2.7733109 0 2100 -2.773311 -2.773311 0.0058066915 0.019844985 0.015242238 -0.017667148 -2.773311 0 2200 -2.773311 -2.773311 -0.0088793088 -0.0084385815 -0.01601571 -0.0021836346 -2.773311 0 2300 -2.773311 -2.773311 -0.0037851818 -0.0056102193 -0.0033085534 -0.0024367726 -2.773311 0 2400 -2.773311 -2.773311 0.00067476898 0.0012593751 -5.3839813e-05 0.00081877162 -2.773311 0 2500 -2.773311 -2.773311 0.00019711891 0.00041757617 -0.00062708591 0.00080086648 -2.773311 0 2600 -2.773311 -2.773311 0.00038415577 4.8462841e-05 -0.00042182769 0.0015258322 -2.773311 0 2700 -2.773311 -2.773311 0.00087870453 -0.00028030219 0.0016825413 0.0012338744 -2.773311 0 2800 -2.773311 -2.773311 0.00083338737 0.00030695449 0.00076741116 0.0014257965 -2.773311 0 2900 -2.773311 -2.773311 -0.00048760538 -0.00094317685 -0.00033042783 -0.00018921145 -2.773311 0 3000 -2.773311 -2.773311 8.6794558e-05 0.00011005154 0.00047863332 -0.00032830118 -2.773311 0 3093 -2.773311 -2.773311 -4.6924001e-05 -0.00029699515 9.4092877e-05 6.2130275e-05 -2.773311 0 Loop time of 11.5423 on 1 procs for 3093 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.71957945742 -2.77331097378 -2.77331097378 Force two-norm initial, final = 0.862629 4.68867e-07 Force max component initial, final = 0.798413 4.11917e-07 Final line search alpha, max atom move = 1 4.11917e-07 Iterations, force evaluations = 3093 6146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.675 | 10.675 | 10.675 | 0.0 | 92.49 Neigh | 0.079494 | 0.079494 | 0.079494 | 0.0 | 0.69 Comm | 0.25437 | 0.25437 | 0.25437 | 0.0 | 2.20 Output | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5322 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19970 ave 19970 max 19970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19970 Ave neighs/atom = 172.155 Neighbor list builds = 154 Dangerous builds = 75 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3093 -2.7194877 -2.7194877 180.977 37.998317 -64.448112 569.38081 -2.7194877 0 3100 -2.7538517 -2.7538517 -11.836719 -119.45478 48.107749 35.836871 -2.7538517 0 3200 -2.7618575 -2.7618575 0.42890112 1.0982518 -0.029633123 0.2180847 -2.7618575 0 3300 -2.7644084 -2.7644084 -7.8848014 36.795153 -46.057913 -14.391644 -2.7644084 0 3400 -2.771092 -2.771092 10.126769 5.4104417 19.93 5.0398656 -2.771092 0 3500 -2.7728308 -2.7728308 -0.76427176 -8.8085767 -14.244044 20.759805 -2.7728308 0 3600 -2.7733716 -2.7733716 -0.64413633 -5.7100475 1.794545 1.9830936 -2.7733716 0 3700 -2.7735205 -2.7735205 4.5929617 4.504713 2.6077015 6.6664705 -2.7735205 0 3800 -2.7737227 -2.7737227 -0.046730803 -0.34512027 0.60351762 -0.39858976 -2.7737227 0 3900 -2.7737742 -2.7737742 -0.79340958 -1.732733 -1.491693 0.8441973 -2.7737742 0 4000 -2.773941 -2.773941 -3.3608127 -5.1506444 2.0936064 -7.0253999 -2.773941 0 4100 -2.773954 -2.773954 0.1208968 0.39994119 -0.0023405015 -0.034910302 -2.773954 0 4200 -2.7739555 -2.7739555 -0.0018060293 -0.24716204 -0.068144091 0.30988804 -2.7739555 0 4300 -2.7739571 -2.7739571 0.044345712 0.35307586 0.028648509 -0.24868723 -2.7739571 0 4400 -2.7739572 -2.7739572 -0.0036921784 -0.0034265132 -0.010956633 0.0033066111 -2.7739572 0 4500 -2.7739572 -2.7739572 -5.7100996e-05 1.9157913e-05 -0.00016230309 -2.8157815e-05 -2.7739572 0 4600 -2.7739572 -2.7739572 0.0032467516 -0.0017991807 0.0092752345 0.0022642011 -2.7739572 0 4700 -2.7739572 -2.7739572 0.0032748618 0.013939211 -0.012061947 0.0079473208 -2.7739572 0 4800 -2.7739572 -2.7739572 -0.0030449449 -0.0051206487 0.00071971003 -0.0047338961 -2.7739572 0 4900 -2.7739572 -2.7739572 -0.004536299 -0.0054728619 -0.004128053 -0.004007982 -2.7739572 0 5000 -2.7739572 -2.7739572 -0.0011837459 -0.00016078346 -6.6461741e-05 -0.0033239924 -2.7739572 0 5100 -2.7739572 -2.7739572 5.6360903e-06 4.3858756e-05 3.5588765e-05 -6.253925e-05 -2.7739572 0 5200 -2.7739572 -2.7739572 -5.5817617e-06 -8.3660037e-06 2.2439308e-06 -1.0623212e-05 -2.7739572 0 5202 -2.7739572 -2.7739572 3.3305867e-06 3.379144e-05 -3.7851808e-05 1.4052128e-05 -2.7739572 0 Loop time of 6.47917 on 1 procs for 2109 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.71948769586 -2.77395723499 -2.77395723499 Force two-norm initial, final = 0.856345 7.91887e-08 Force max component initial, final = 0.787946 5.24915e-08 Final line search alpha, max atom move = 0.5 2.62457e-08 Iterations, force evaluations = 2109 4188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8953 | 5.8953 | 5.8953 | 0.0 | 90.99 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 2.22 Comm | 0.083272 | 0.083272 | 0.083272 | 0.0 | 1.29 Output | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3556 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 168 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5202 -2.7737585 -2.7737585 0.4737272 -0.050276689 -0.051764794 1.5232231 -2.7737585 0 5300 -2.7737588 -2.7737588 0.0017572198 -0.00086088323 -0.0047731623 0.010905705 -2.7737588 0 5400 -2.7737588 -2.7737588 -0.00024571188 -0.00019869092 -0.00045155942 -8.688529e-05 -2.7737588 0 5427 -2.7737588 -2.7737588 0.00067606133 0.00090926843 0.00043631646 0.0006825991 -2.7737588 0 Loop time of 0.617056 on 1 procs for 225 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.77375850285 -2.77375880523 -2.77375880523 Force two-norm initial, final = 0.00211293 1.73211e-06 Force max component initial, final = 0.00210767 1.2582e-06 Final line search alpha, max atom move = 1 1.2582e-06 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57835 | 0.57835 | 0.57835 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099537 | 0.0099537 | 0.0099537 | 0.0 | 1.61 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.02815 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5427 -2.7671796 -2.7671796 23.587464 -28.227584 37.207993 61.781982 -2.7671796 0 5500 -2.7686728 -2.7686728 2.2171163 2.8005259 -0.040568974 3.8913919 -2.7686728 0 5600 -2.7687127 -2.7687127 -0.19498106 -0.40142995 -0.0010031255 -0.18251009 -2.7687127 0 5700 -2.7687131 -2.7687131 0.046459128 0.081706899 0.012495049 0.045175437 -2.7687131 0 5800 -2.7687131 -2.7687131 0.0051000084 0.0053013968 0.0051241993 0.0048744291 -2.7687131 0 5900 -2.7687131 -2.7687131 -0.00023698955 -0.00044240944 9.4979475e-06 -0.00027805716 -2.7687131 0 6000 -2.7687131 -2.7687131 2.6060277e-06 4.9048285e-06 -3.7283102e-06 6.6415648e-06 -2.7687131 0 6100 -2.7687131 -2.7687131 -1.9364854e-08 6.5316056e-08 -4.8686728e-08 -7.4723892e-08 -2.7687131 0 6133 -2.7687131 -2.7687131 -4.7878338e-10 -1.4940169e-09 -1.1089023e-11 6.8755759e-11 -2.7687131 0 Loop time of 3.05263 on 1 procs for 706 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76717962468 -2.76871307425 -2.76871307425 Force two-norm initial, final = 0.109946 2.92037e-11 Force max component initial, final = 0.0854897 9.32694e-12 Final line search alpha, max atom move = 0.5 4.66347e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8689 | 2.8689 | 2.8689 | 0.0 | 93.98 Neigh | 0.0070531 | 0.0070531 | 0.0070531 | 0.0 | 0.23 Comm | 0.046463 | 0.046463 | 0.046463 | 0.0 | 1.52 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.04 Other | | 0.1287 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6133 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6133 -2.7687106 -2.7687106 0.0094006954 -0.0063784685 0.0096321664 0.024948388 -2.7687106 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6133 -2.7687106 -2.7687106 0.0094006954 -0.0063784685 0.0096321664 0.024948388 -2.7687106 0 6200 -2.7687106 -2.7687106 1.8749746e-05 -0.000475722 0.00055669037 -2.4719137e-05 -2.7687106 0 6300 -2.7687106 -2.7687106 7.6885511e-05 -8.454696e-06 -2.4936195e-05 0.00026404743 -2.7687106 0 6400 -2.7687106 -2.7687106 -0.00020960273 -0.00018740353 -0.00029822937 -0.00014317531 -2.7687106 0 6488 -2.7687106 -2.7687106 -1.2895142e-07 5.7296438e-07 -1.640877e-06 6.8105833e-07 -2.7687106 0 Loop time of 1.68256 on 1 procs for 355 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76871060573 -2.76871060605 -2.76871060605 Force two-norm initial, final = 3.92911e-05 5.92121e-08 Force max component initial, final = 3.45621e-05 1.24402e-08 Final line search alpha, max atom move = 0.5 6.22009e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5719 | 1.5719 | 1.5719 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013843 | 0.013843 | 0.013843 | 0.0 | 0.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.04 Other | | 0.09601 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6488 -2.7687098 -2.7687098 0.0031175801 -0.0021140557 0.0031925995 0.0082741965 -2.7687098 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6488 -2.7687098 -2.7687098 0.0031175801 -0.0021140557 0.0031925995 0.0082741965 -2.7687098 0 6500 -2.7687098 -2.7687098 9.6113878e-05 1.1509687e-06 0.0001857334 0.00010145727 -2.7687098 0 6583 -2.7687098 -2.7687098 8.4920555e-07 2.0413298e-06 -2.2586716e-07 7.3215404e-07 -2.7687098 0 Loop time of 0.437208 on 1 procs for 95 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76870978732 -2.76870978735 -2.76870978735 Force two-norm initial, final = 1.30404e-05 5.51631e-09 Force max component initial, final = 1.14626e-05 2.82795e-09 Final line search alpha, max atom move = 0.5 1.41397e-09 Iterations, force evaluations = 95 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40434 | 0.40434 | 0.40434 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019117 | 0.019117 | 0.019117 | 0.0 | 4.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.04 Other | | 0.01354 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6583 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6583 -2.7687106 -2.7687106 -0.0031642903 0.0021501122 -0.0032425836 -0.0084003995 -2.7687106 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6583 -2.7687106 -2.7687106 -0.0031642903 0.0021501122 -0.0032425836 -0.0084003995 -2.7687106 0 6600 -2.7687106 -2.7687106 7.8690609e-05 5.4077509e-05 0.00011084215 7.1152172e-05 -2.7687106 0 6613 -2.7687106 -2.7687106 -3.5823417e-06 -3.073036e-06 -2.4853794e-06 -5.1886095e-06 -2.7687106 0 Loop time of 0.101242 on 1 procs for 30 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.7687106183 -2.76871061834 -2.76871061834 Force two-norm initial, final = 1.32441e-05 1.88845e-07 Force max component initial, final = 1.16374e-05 4.68596e-08 Final line search alpha, max atom move = 0.5 2.34298e-08 Iterations, force evaluations = 30 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080256 | 0.080256 | 0.080256 | 0.0 | 79.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.05 Other | | 0.01986 | | | 19.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6613 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6613 -2.76871 -2.76871 0.0023644578 -0.0016100468 0.0024234233 0.0062799969 -2.76871 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6613 -2.76871 -2.76871 0.0023644578 -0.0016100468 0.0024234233 0.0062799969 -2.76871 0 6652 -2.76871 -2.76871 -0.00011251977 -0.00044996627 -8.7609208e-05 0.00020001617 -2.76871 0 Loop time of 0.0837631 on 1 procs for 39 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76870999662 -2.76870999664 -2.76870999664 Force two-norm initial, final = 9.90318e-06 6.96031e-07 Force max component initial, final = 8.69996e-06 6.23358e-07 Final line search alpha, max atom move = 1 6.23358e-07 Iterations, force evaluations = 39 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078348 | 0.078348 | 0.078348 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.07 Other | | 0.003838 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -2.7687098 -2.7687098 0.000684781 -0.00099121088 0.00072908001 0.0023164739 -2.7687098 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -2.7687098 -2.7687098 0.000684781 -0.00099121088 0.00072908001 0.0023164739 -2.7687098 0 6667 -2.7687098 -2.7687098 5.1948604e-06 2.4355453e-05 1.1311167e-05 -2.0082039e-05 -2.7687098 0 Loop time of 0.0405471 on 1 procs for 15 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 = -2.76870978735 -2.76870978735 -2.76870978735 Force two-norm initial, final = 3.73731e-06 1.48581e-07 Force max component initial, final = 3.20911e-06 4.36118e-08 Final line search alpha, max atom move = 0.5 2.18059e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037718 | 0.037718 | 0.037718 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.001985 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6667 -2.76871 -2.76871 -0.00076824671 0.00054877628 -0.00078114824 -0.0020723682 -2.76871 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6667 -2.76871 -2.76871 -0.00076824671 0.00054877628 -0.00078114824 -0.0020723682 -2.76871 0 6678 -2.76871 -2.76871 -0.00010929493 -0.00011776453 -0.00011318659 -9.6933685e-05 -2.76871 0 Loop time of 0.0242109 on 1 procs for 11 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 = -2.76870999049 -2.7687099905 -2.7687099905 Force two-norm initial, final = 3.28628e-06 3.01897e-07 Force max component initial, final = 2.87094e-06 1.63144e-07 Final line search alpha, max atom move = 0.5 8.15722e-08 Iterations, force evaluations = 11 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022594 | 0.022594 | 0.022594 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001171 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6678 -2.7687098 -2.7687098 0.00047377426 -0.00051318763 0.0004841946 0.0014503158 -2.7687098 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6678 -2.7687098 -2.7687098 0.00047377426 -0.00051318763 0.0004841946 0.0014503158 -2.7687098 0 6683 -2.7687098 -2.7687098 -1.2741348e-06 -1.7603671e-06 7.9799609e-08 -2.1418369e-06 -2.7687098 0 Loop time of 0.0101831 on 1 procs for 5 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76870983737 -2.76870983737 -2.76870983737 Force two-norm initial, final = 2.31351e-06 1.71634e-07 Force max component initial, final = 2.00919e-06 5.97545e-08 Final line search alpha, max atom move = 0.5 2.98773e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009639 | 0.009639 | 0.009639 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.04 Other | | 0.0003884 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6683 -2.7687098 -2.7687098 0.00018910946 -0.00013076502 0.00019517174 0.00050292166 -2.7687098 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6683 -2.7687098 -2.7687098 0.00018910946 -0.00013076502 0.00019517174 0.00050292166 -2.7687098 0 6688 -2.7687098 -2.7687098 -2.0181732e-07 -1.1280948e-06 1.4446436e-06 -9.2200077e-07 -2.7687098 0 Loop time of 0.0117002 on 1 procs for 5 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76870978735 -2.76870978735 -2.76870978735 Force two-norm initial, final = 8.26524e-07 1.40302e-07 Force max component initial, final = 6.9672e-07 4.77459e-08 Final line search alpha, max atom move = 0.5 2.3873e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010961 | 0.010961 | 0.010961 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.08 Other | | 0.0004592 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6688 -2.7687098 -2.7687098 -0.00020250615 0.00013628332 -0.0002057511 -0.00053805069 -2.7687098 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6688 -2.7687098 -2.7687098 -0.00020250615 0.00013628332 -0.0002057511 -0.00053805069 -2.7687098 0 6694 -2.7687098 -2.7687098 -0.00010602678 -0.0001028527 -0.00010097042 -0.00011425724 -2.7687098 0 Loop time of 0.0137351 on 1 procs for 6 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76870984044 -2.76870984044 -2.76870984044 Force two-norm initial, final = 8.68829e-07 2.7104e-07 Force max component initial, final = 7.45386e-07 1.58286e-07 Final line search alpha, max atom move = 1 1.58286e-07 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012967 | 0.012967 | 0.012967 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.07 Other | | 0.0005455 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -2.7687098 -2.7687098 4.4211745e-05 -0.0002048607 5.2913953e-05 0.00028458198 -2.7687098 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -2.7687098 -2.7687098 4.4211745e-05 -0.0002048607 5.2913953e-05 0.00028458198 -2.7687098 0 6699 -2.7687098 -2.7687098 8.2501383e-08 -5.7549045e-07 1.2377099e-06 -4.1471532e-07 -2.7687098 0 Loop time of 0.013284 on 1 procs for 5 steps with 116 atoms 120.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76870980101 -2.76870980101 -2.76870980101 Force two-norm initial, final = 5.35605e-07 8.2285e-08 Force max component initial, final = 3.94244e-07 2.51053e-08 Final line search alpha, max atom move = 0.5 1.25527e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012155 | 0.012155 | 0.012155 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.15 Other | | 0.0007453 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6699 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6699 -2.7687098 -2.7687098 5.2149096e-05 -3.5979249e-05 5.455009e-05 0.00013787645 -2.7687098 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6699 -2.7687098 -2.7687098 5.2149096e-05 -3.5979249e-05 5.455009e-05 0.00013787645 -2.7687098 0 6700 -2.7687098 -2.7687098 -4.9411939e-05 -5.3842695e-05 -4.0230379e-05 -5.4162742e-05 -2.7687098 0 6705 -2.7687098 -2.7687098 6.1343819e-07 -5.4633212e-07 2.4037167e-06 -1.7070008e-08 -2.7687098 0 Loop time of 0.0175521 on 1 procs for 6 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76870978735 -2.76870978735 -2.76870978735 Force two-norm initial, final = 2.44077e-07 8.23559e-08 Force max component initial, final = 1.91006e-07 2.62328e-08 Final line search alpha, max atom move = 0.5 1.31164e-08 Iterations, force evaluations = 6 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015957 | 0.015957 | 0.015957 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 3.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.0009716 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6705 -2.7687098 -2.7687098 -4.5492026e-05 3.065386e-05 -4.4855769e-05 -0.00012227417 -2.7687098 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6705 -2.7687098 -2.7687098 -4.5492026e-05 3.065386e-05 -4.4855769e-05 -0.00012227417 -2.7687098 0 6768 -2.7687098 -2.7687098 0.00014569767 0.00018642734 8.8040253e-05 0.00016262541 -2.7687098 0 Loop time of 0.15006 on 1 procs for 63 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.76870979947 -2.76870979947 -2.76870979947 Force two-norm initial, final = 2.07529e-07 3.64954e-07 Force max component initial, final = 1.69392e-07 2.58266e-07 Final line search alpha, max atom move = 1 2.58266e-07 Iterations, force evaluations = 63 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13912 | 0.13912 | 0.13912 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.11 Other | | 0.007639 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6768 -2.7687098 -2.7687098 0.00018102186 0.0001625018 0.00012424143 0.00025632234 -2.7687098 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6768 -2.7687098 -2.7687098 0.00018102186 0.0001625018 0.00012424143 0.00025632234 -2.7687098 0 6782 -2.7687098 -2.7687098 2.2810713e-06 -9.7301969e-06 7.1222302e-06 9.4511805e-06 -2.7687098 0 Loop time of 0.031487 on 1 procs for 14 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76870979019 -2.76870979019 -2.76870979019 Force two-norm initial, final = 4.57693e-07 3.88394e-08 Force max component initial, final = 3.55095e-07 1.34797e-08 Final line search alpha, max atom move = 0.5 6.73984e-09 Iterations, force evaluations = 14 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029694 | 0.029694 | 0.029694 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.00129 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6782 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.378 | 3.378 | 3.378 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6782 -2.7687098 -2.7687098 1.3062306e-05 -1.7004768e-05 1.8180508e-05 3.8011178e-05 -2.7687098 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6782 -2.7687098 -2.7687098 1.3062306e-05 -1.7004768e-05 1.8180508e-05 3.8011178e-05 -2.7687098 0 6787 -2.7687098 -2.7687098 1.384628e-08 -2.1399298e-07 5.0938273e-07 -2.5385092e-07 -2.7687098 0 Loop time of 0.0114758 on 1 procs for 5 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2.76870978735 -2.76870978735 -2.76870978735 Force two-norm initial, final = 7.89696e-08 2.18952e-08 Force max component initial, final = 5.26586e-08 5.14953e-09 Final line search alpha, max atom move = 0.5 2.57476e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010719 | 0.010719 | 0.010719 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.11 Other | | 0.0005462 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:24 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 ***********************************************************